{"found":57766,"hits":[{"document":{"authors":[{"contributor_roles":[],"family":"Eden","given":"Terence","url":"https://orcid.org/0000-0002-9265-9069"}],"blog":{"authors":null,"community_id":"61ce553a-bafd-4aba-a952-d3bab5e85bcc","created":1788652800,"current_feed_url":null,"description":"Regular nonsense about tech and its effects \ud83d\ude43","doi":"https://doi.org/10.59350/shkspr","favicon":"https://rogue-scholar.org/api/communities/61ce553a-bafd-4aba-a952-d3bab5e85bcc/logo","feed_format":"application/atom+xml","feed_url":"https://shkspr.mobi/blog/feed/DOI","filter":"category:-1982","generator":"WordPress","home_page_url":"https://shkspr.mobi/blog","issn":"2753-1570","language":"eng","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"shkspr","status":"active","subfield":"1712","title":"Terence Eden's Blog","updated":1791470539,"use_api":true},"blog_name":"Terence Eden's Blog","blog_slug":"shkspr","content_html":"

I'm a theatrical cheapskate. I'm on all those last-minute seat-filler websites. I'll happily take a chance on an experimental play for a tenner a ticket or sit in an inexplicably unsold cheap seat at a major show. My philosophy is that the worst seat at the best show is preferable to the best seat at the worst show. But, once in a while, I'll splash out and pay full price.

\n\n

When the email landed in my inbox that Richard E. Grant (!!) and Christine Baranski (!!!) would be performing No\u00ebl Coward's Hay Fever, I booked instantly. Yes, it's nice to see up-and-coming stars playing in a grimy basement, but sometimes you want 100% star power burning up the stage.

\n\n\n\n\"Richard\n\n

It was magnificent. The script stills draws gasps of outrage from the audience. The zingers ping around the stage. Baranski's matriarch channels her inner diva and dominates the stage while Lucy Karczewski subtlety undercuts all the pomposity thrown around.

\n\n

The whole cast is superb, although perhaps a little under-rehearsed. The script is so tight that the few slips there were put a little brake on the frenetic pace. The set, costuming, and directorial deviations from the script are all perfectly in service of merriment.

\n\n

I know the play is over a century old (!) but the wit is timeless. In a West End awash with Serious Plays dealing with Important Issues, it is delightfully refreshing to see something so silly and inconsequential. There's no deep trauma or challenging material, just the fascination of watching truly appalling manners. About the only content warning needed is for the copious smoking.

\n\n

There is some interesting metatextuality having Sandy and Jackie played by non-white actors. Are the Bliss family so unbearably rude to them out of racism? It's certainly one reading of the script - and some of the lines certainly hint in that direction - but it could equally be their social standing which the Blisses find so distasteful. That's about as close as the production gets to modern social commentary.

\n\n

I wanted light-hearted fluff performed by A-List actors - Hay Fever delivers just that. No\u00ebl Coward has an immortal ability to collapse an audience into helpless giggles, ably assisted by Emily Burns' inspired direction.

\n\n

Pre-show and Post-show

\n\n

As I've written about before, when people are paying West End prices, they deserve to feel like they're a valued guest - not cattle to be farmed.

\n\n

On the run up to the Race For Space concert I attended the week before, I got regular emails letting me know about the performance, how excited the band were, and the like. Despite paying considerably more for a ticket, Wyndham's didn't send me anything. If I didn't have a reminder in my diary, I would have forgotten this show existed. I'm not saying I want a bombardment of emails - but a few messages to build excitement wouldn't go amiss.

\n\n

Wyndham's Theatre is old - from an age where no one ever contemplated going to the loo, apparently. The gents are paltry and, to be frank, stank. The seating was well raked, allowing brilliant views - although the seats themselves were a bit tired and uncomfortable. Unlike other theatres, there was free WiFi which was good enough for uploading the obligatory selfie.

\n\n

Pre-curtain there was period appropriate music. Charmingly the \"please turn off your phones\" announcement was also period appropriate. Much nicer than being shouted at by ushers. A special shout out to the glorious fire curtain - I won't spoil the surprise \ud83d\ude04

\n\n

The programme was not too expensive at a fiver and full of content - rather than the usual explosion of adverts. Oddly, the theatre was also selling Hay Fever merchandise. I'm not sure how many people are desperate for a souvenir magnet of the cast\u2026

\n\n

Wyndham's certain do more than the base minimum - and it is a pity that is so notable. A pair of tickets in the stalls cost the same as a year of Netflix. Yes, seeing the stars in person is magical, and live theatre is exciting, and a laughing crowd elevates your enjoyment - but the toilets at home are nicer and the snacks are cheaper. Theatres need to deliver much more if they want to keep attracting new audiences.

","doi":"https://doi.org/10.59350/st2tk-m4v64","guid":"https://shkspr.mobi/blog/?p=75989","image":"https://shkspr.mobi/blog/wp-content/uploads/2026/10/hayfever.webp","language":"en","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1791417600,"rid":"zscyc-43d82","summary":"I'm a theatrical cheapskate. I'm on all those last-minute seat-filler websites. I'll happily take a chance on an experimental play for a tenner a ticket or sit in an inexplicably unsold cheap seat at a major show. My philosophy is that the worst seat at the best show is preferable to the best seat at the worst show. But, once in a while, I'll splash out and pay full price.","tags":["/etc/","Theatre Review"],"title":"Theatre Review: Hay Fever at Wyndham's Theatre","updated_at":1791531067,"url":"https://shkspr.mobi/blog/2026/10/theatre-review-hay-fever-at-wyndhams-theatre/","version":"v1"}},{"document":{"authors":[{"affiliation":[{"name":"Imperial College London, Chemistry"}],"contributor_roles":[],"family":"Rzepa","given":"Henry","url":"https://orcid.org/0000-0002-8635-8390"}],"blog":{"authors":[{"name":"Henry Rzepa","url":"https://orcid.org/0000-0002-8635-8390"}],"community_id":"8fb94c86-e95f-41cf-aac2-a2877ffc1b5f","created":1693094400,"current_feed_url":null,"description":"Chemistry with a twist","doi":"https://doi.org/10.59350/rzepa","favicon":"https://rogue-scholar.org/api/communities/8fb94c86-e95f-41cf-aac2-a2877ffc1b5f/logo","feed_format":"application/atom+xml","feed_url":"https://www.ch.ic.ac.uk/rzepa/blog/?feed=atom","filter":null,"generator":"WordPress","home_page_url":"https://www.ch.ic.ac.uk/rzepa/blog","issn":null,"language":"eng","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"rzepa","status":"active","subfield":"1606","title":"Henry Rzepa's Blog","updated":1791459350,"use_api":true},"blog_name":"Henry Rzepa's Blog","blog_slug":"rzepa","content_html":"
\n

Understanding how molecules interact (bind) with each other when in close proximity is essential in all areas of chemistry. One specific example of this need is for the molecule shown below.

\n

\n
\"The

The Pirkle reagent

\n

This is the so-called Pirkle Reagent and is much used to help resolve the two enantiomers of a racemic mixture, particularly drug molecules. The reagent binds to each enantiomer of a racemic drug differently, and this difference can be exploited by using e.g. column chromatography to separate the two forms. The conventional wisdom is that such chiral recognition occurs via a three-point binding model. In other words, at least three different interactions must occur between the Pirkle reagent and the drug to allow such chiral recognition.

\n

So how do we identify where these bindings might occur? A good place to start is to look at the self-binding of the Pirkle reagent, in other words, how does it interact with itself in the crystal state? An X-ray structure of the pure enantiomer of the Pirkle reagent shows that it binds with itself to form a loose dimer. We are now in a position to analyze exactly how this binding occurs. To do this, we are going to invoke a technique known as Atoms-in-molecules or AIM. This effectively looks at the curvature of the electron density in the dimer, and from the characteristics of this curvature, identifies a series of so called critical points, or regions where the first derivative of the electron density (referred to as \u03c1(r) ) with respect to the geometry is zero. These critical points come in four varieties only;

\n
    \n
  1. A nuclear critical point, which almost exactly corresponds to where the nuclei are
    2. \n
  2. A bond critical point, which is the key to understanding not only where actual bonds are in the molecule, but also a range of weaker interactions which are conventionally not graced with the term bond, but which nevertheless can be essential in understanding how to molecules interact weakly with each other.
    3. \n
  3. The remaining two types of critical point relate to rings and cages, and we will not be concerned further with them here.
    4. \n
\n

The electron density required for this analysis could in principle come from the X-ray measurements themselves, but it is not easy to acquire this to the required accuracy (although it can be done). In this case, it is easier (and probably no less accurate) to calculate the density from a DFT-based quantum mechanical calculation. The result of this is shown below.
\n

\"Pirkle

Pirkle dimer. Click for 3D.


\nThe light blue spheres show the position of selected bond critical points or BCPs in the AIM analysis. So what do they tell us about how two molecules of Pirkle molecule interact with each other? Three different points labelled 1-3 are highlighted for discussion.

\n
    \n
  1. Points 1 connect the hydrogen of the OH group with the carbons of the \u03c0-face of the anthracene ring (the left ring of the molecule as shown above). This is an unusual type of interaction known as a \u03c0-facial hydrogen bond, and it has only been recognized as such in the last 30 years. Note that this interaction is not restricted to occur just between a pair of atoms, but can involve more (in this case almost a whole benzene ring). By finding the value of the electron density \u03c1(r) at this BCP, one can estimate the energy of interaction resulting from its formation. In this case, \u03c1(r) ~ 0.014 au, and comparison with other types of hydrogen bond suggests that this value corresponds to an interaction energy of around 2.5 kcal/mol. This is a little weaker than a conventional OH…O hydrogen bond, but is still quite significant. Two of these interactions occur in this Pirkle dimer.
    2. \n
  2. Points 2 are equally unexpected. They connect the oxygen of the same OH group involved in the previous interaction, and one of the ring C-H groups. Again, that C-H…O groups can interact has only been recognized relatively recently. The value of \u03c1(r) of ~ 0.018 indicates a hydrogen bond strength of ~3 kcal/mol, again hardly insignificant.
    3. \n
  3. There are four specific interactions of the final type 3. These occur in the region of overlap of the two anthracene rings, and these are referred to as \u03c0-\u03c0 stacking interactions. Again, the \u03c1(r) of ~ 0.005, calibrated against known systems, suggests that each is individually worth around 1 kcal/mol.
    4. \n
\n

So adding up all eight interactions indicates that the two molecules of the Pirkle reagent have an interaction energy of around 15 kcal/mol resulting just from these weak bonds (there are other types of interactions between two molecules known as dispersion forces, which also contribute), and which together provide more than enough free energy to overcome the entropy required to bring the two molecules together.

\n

Armed with tools such as AIM, one can now be more confident in analyzing the various terms that contribute to two molecules interacting with each other, and in the case of chiral molecules, how these interactions may result in chiral recognitions.

\n\n
","doi":"https://doi.org/10.59350/ynnqt-qhq33","guid":"http://www.ch.ic.ac.uk/rzepa/blog/?p=221","image":"https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2009/04/pirkle.jpg","language":"en","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1239494400,"rid":"d0mxw-7fx43","summary":"Understanding how molecules interact (bind) with each other when in close proximity is essential in all areas of chemistry. One specific example of this need is for the molecule shown below.","tags":["Interesting Chemistry","Energy","Free Energy","Interaction Energy","X-ray"],"title":"How do molecules interact with each other?","updated_at":1791531035,"url":"https://www.ch.ic.ac.uk/rzepa/blog/?p=221","version":"v1"}},{"document":{"authors":[{"affiliation":[{"name":"Imperial College London, Chemistry"}],"contributor_roles":[],"family":"Rzepa","given":"Henry","url":"https://orcid.org/0000-0002-8635-8390"}],"blog":{"authors":[{"name":"Henry Rzepa","url":"https://orcid.org/0000-0002-8635-8390"}],"community_id":"8fb94c86-e95f-41cf-aac2-a2877ffc1b5f","created":1693094400,"current_feed_url":null,"description":"Chemistry with a twist","doi":"https://doi.org/10.59350/rzepa","favicon":"https://rogue-scholar.org/api/communities/8fb94c86-e95f-41cf-aac2-a2877ffc1b5f/logo","feed_format":"application/atom+xml","feed_url":"https://www.ch.ic.ac.uk/rzepa/blog/?feed=atom","filter":null,"generator":"WordPress","home_page_url":"https://www.ch.ic.ac.uk/rzepa/blog","issn":null,"language":"eng","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"rzepa","status":"active","subfield":"1606","title":"Henry Rzepa's Blog","updated":1791459350,"use_api":true},"blog_name":"Henry Rzepa's Blog","blog_slug":"rzepa","content_html":"
\n

The diagram below summarizes an interesting result recently reported by Hanson and co-workers.[1] At ~neutral pH, compound 13 hydrolyses with a half life of 21 minutes, whereas 14 takes 840 minutes. Understanding this difference in reactivity may allow us to understand why some enzymes can catalyze the hydrolysis of peptides with an acceleration of up to twelve orders of magnitude.

\n

\n
\"Models

Models for peptide cleavage.

\n

The secret to understanding this behaviour lies in a technique known as conformational analysis, for which Derek Barton was awarded a Nobel prize. Indeed, the very molecules for which he first developed his technique were the decalins, of which molecule \u00a013 is an example of a cis-decalin and 14 a trans-decalin. Barton’s insight was to recognize that both types of ring prefer to exist in chair conformations rather than the alternative boat shape.

\n

The technique pioneered by Barton for estimating the energies of these various conformations is called Molecular Mechanics, and can be used to explain the difference in reactivity. Considering first molecule 13, one can calculate its molecular mechanics energy for two conformations, differing in whether the N-alkyl sidechain is equatorial (left) or axial (right).

\n

\"Cis

Cis amide. Click for Equatorial 3D.

The equatorial form (green box) comes out about 5 kcal/mol lower in energy than the axial (red box). One can also calculate the energy of the product, which arises from the OH attacking the carbon of the amide (dashed lines), evicting ammonia, and forming a cyclic lactone. Here, the most stable product (by ~10 kcal/mol) is again that resulting from the green bond forming. From the simple relationship \u0394G = -RT Ln K (where K describes the position of the equatorial/axial equilibrium), one can conclude that the ratio equatorial/axialis ~4000, i.e. the favoured reaction arises from the most abundant reactant.

\n

\"Trans

Trans amide. Click for 3D.

With the trans amide, the equatorial conformation (green box) is around 3 kcal/mol lower than the axial (red box), but now the most stable lactone product (by ~ 3 kcal/mol) arises (green bond) from the less stableaxial reactant. For reaction to occur, the equatorial reactant has to first isomerise to the axial, which imposes a ~3 kcal/mol penalty on the reaction. This is enough to slow the rate of the reaction significantly compared to the un-penalised cis-decalin reaction.

\n

 

\n

References

\n
  1. N.M. Fernandes, F. Fache, M. Rosen, P. Nguyen, and D.E. Hansen, \"Rapid Cleavage of Unactivated, Unstrained Amide Bonds at Neutral pH\", The Journal of Organic Chemistry, vol. 73, pp. 6413-6416, 2008. https://doi.org/10.1021/jo800706y\n\n
    2. \n
\n\n
","doi":"https://doi.org/10.59350/4p6v8-49h60","guid":"http://www.ch.ic.ac.uk/rzepa/blog/?p=248","language":"en","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1239494400,"reference":[{"id":"https://doi.org/10.1021/jo800706y","unstructured":"Fernandes, N. M., Fache, F., Rosen, M., Nguyen, P.-L., & Hansen, D. E. (2008). Rapid Cleavage of Unactivated, Unstrained Amide Bonds at Neutral pH. The Journal of Organic Chemistry, 73(16), 6413\u20136416."}],"rid":"rz38v-f8c90","summary":"The diagram below summarizes an interesting result recently reported by Hanson and co-workers. At ~neutral pH, compound 13 hydrolyses with a half life of 21 minutes, whereas 14 takes 840 minutes.","tags":["Interesting Chemistry","Chair","Conformational Analysis","Derek Barton","Energy"],"title":"Conformational analysis and enzyme activity: models for amide hydrolysis.","updated_at":1791531032,"url":"https://www.ch.ic.ac.uk/rzepa/blog/?p=248","version":"v1"}},{"document":{"authors":[{"affiliation":[{"name":"Imperial College London, Chemistry"}],"contributor_roles":[],"family":"Rzepa","given":"Henry","url":"https://orcid.org/0000-0002-8635-8390"}],"blog":{"authors":[{"name":"Henry Rzepa","url":"https://orcid.org/0000-0002-8635-8390"}],"community_id":"8fb94c86-e95f-41cf-aac2-a2877ffc1b5f","created":1693094400,"current_feed_url":null,"description":"Chemistry with a twist","doi":"https://doi.org/10.59350/rzepa","favicon":"https://rogue-scholar.org/api/communities/8fb94c86-e95f-41cf-aac2-a2877ffc1b5f/logo","feed_format":"application/atom+xml","feed_url":"https://www.ch.ic.ac.uk/rzepa/blog/?feed=atom","filter":null,"generator":"WordPress","home_page_url":"https://www.ch.ic.ac.uk/rzepa/blog","issn":null,"language":"eng","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"rzepa","status":"active","subfield":"1606","title":"Henry Rzepa's Blog","updated":1791459350,"use_api":true},"blog_name":"Henry Rzepa's Blog","blog_slug":"rzepa","content_html":"
\n

In 1988, Wilke[1] reported molecule 1

\n

\"A

A 24-annulene. Click for 3D.


\nIt was a highly unexpected outcome of a nickel-catalyzed reaction and was described as a 24-annulene with an unusual 3D shape. Little attention has been paid to this molecule since its original report, but the focus has now returned! The reason is that a 24- annulene belongs formally to a class of molecule with 4n (n=6) \u03c0-electrons, and which makes it antiaromatic according to the (extended) H\u00fcckel rule. This is a select class of molecule, of which the first two members are cyclobutadiene and cyclo-octatetraene. The first of these is exceptionally reactive and unstable and is the archetypal anti-aromatic molecule. The second is not actually unstable, but it is reactive and conventional wisdom has it that it avoids the undesirable antiaromaticity by adopting a highly non-planar tub shape and hence instead adopts reactive non-aromaticity. Both these examples have localized double bonds, a great contrast with the molecule which sandwiches them, cyclo-hexatriene (i.e. benzene). The reason for the resurgent interest is that a number of crystalline, apparently stable, antiaromatic molecules have recently been discovered, and ostensibly, molecule 1 belongs to this select class!

\n

\n

So is 1 actually anti-aromatic? Let us look at some of the ways in which this might be estimated.

\n
    \n
  1. One can inspect the bond lengths, measured from X-ray analysis. The longest is 1.463\u00c5, labelled a above, and it corresponds to a single bond (value from the crystal structure).
    2. \n
  2. If the molecule had a bond alternating structure, the adjacent bonds would be expected to be much shorter, in the region of 1.32\u00c5. In fact, they are rather longer, at 1.37\u00c5. Indeed, in the cycloheptatriene part of the molecule, the alternation is much less than one might expect of an anti-aromatic molecule, oscillating between 1.37 and 1.43\u00c5.
    3. \n
  3. One can also inspect aromaticity via a variety of magnetic indices. The simplest of these is the NICS probe. Placed at a ring centroid, a negative value of this index of around -10ppm indicates aromaticity (this is the value for benzene), whilst a strongly positive value (of up to +20 ppm) indicates anti-aromaticity. Molecule 1 has two potential centroids, one placed at the absolute centre of the system, and one placed at the centroid of the ~6-membered ring completed using bond b (in reality, the centroids were computed from the positions of ring critical points obtained from an AIM analysis). The NICS values at these two positions are both ~-4.4 ppm (See DOI: 10042/to-2156 for details of the calculation). These values does not indicate antiaromaticity! They could even be described as mildly aromatic. So what is going on?
    4. \n
  4. What about the chemical shifts of the other protons? All the hydrogens attached to sp2 carbons are predicted to resonate at around 6.7ppm (unfortunately Wilke does not report the experimental spectrum), which is typical of an aromatic system (anti-aromatic systems have high upfield shifts for such protons, at around 2ppm or even -2 ppm, see [2] for examples). The two protons of the methylene bridges are also quite different; 2.9 and 0.8 ppm. The latter is the proton endo to the cycloheptatrienyl ring, and is typical of a proton placed in the anisotropic magnetic shielding region of e.g. benzene. Thus the cycloheptatrienyl ring is itself behaving as if it were aromatic, whereas the overarching 24-annulene ring is certainly not behaving as if it were antiaromatic.
    5. \n
\n

One possible explanation involves a concept known as homoaromaticity. The bond marked as b could be regarded as completing the 6\u03c0-electron local aromaticity of that ring (it would be formally considered as a 1\u03c0-electron bond, with no underlying \u03c3-framework, see [3] for discussion). So has the case been made for 1 being the first clear cut example of a neutral homoaromatic molecule, containing no less than four rings exhibiting this type of aromaticity?

\n

There is one further concept that can be introduced. Clar (for a discussion, see DOI: [4] proposed that benzenoid 6\u03c0-electron local aromaticity is preferred to less local or more extended cyclic conjugations, if the two compete. Many examples in a type of compound known as polybenzenoid aromatics are known where the most favourable resonance structure is that which maximises the number of Clar rings. More recently, quite a few ostensibly antiaromatic molecules have been shown to attenuate this unfavourable effect by forming instead groups of aromatic Clar islands containing delocalized benzene like rings (discussion of this point can be found at [5]. In molecule 1, we could have a new phenomenon; a homoClar ring, formed to avoid antiaromaticity.

\n

For further discussion, see the comment posted to Steve Bachrach’s blog.

\n

References

\n
  1. G. Wilke, \"Contributions to Organo\u2010Nickel Chemistry\", Angewandte Chemie International Edition in English, vol. 27, pp. 185-206, 1988. https://doi.org/10.1002/anie.198801851\n\n
    2. \n
  2. H.S. Rzepa, \"Lemniscular Hexaphyrins as Examples of Aromatic and Antiaromatic Double-Twist M\u00f6bius Molecules\", Organic Letters, vol. 10, pp. 949-952, 2008. https://doi.org/10.1021/ol703129z\n\n
    3. \n
  3. https://doi.org/\n\n
    4. \n
  4. A.T. Balaban, P.V.R. Schleyer, and H.S. Rzepa, \"Crocker, Not Armit and Robinson, Begat the Six Aromatic Electrons\", Chemical Reviews, vol. 105, pp. 3436-3447, 2005. https://doi.org/10.1021/cr0300946\n\n
    5. \n
  5. C.S.M. Allan, and H.S. Rzepa, \"A computational investigation of the structure of polythiocyanogen\", Dalton Trans., pp. 6925-6932, 2008. https://doi.org/10.1039/b810147g\n\n
    6. \n
\n\n
","doi":"https://doi.org/10.59350/wnt2x-q6k53","guid":"http://www.ch.ic.ac.uk/rzepa/blog/?p=275","image":"https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2009/04/gaytab.jpg","language":"en","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1239580800,"reference":[{"id":"https://doi.org/10.1002/anie.198801851","unstructured":"Wilke, G. (1988). Contributions to Organo\u2010Nickel Chemistry. Angewandte Chemie International Edition in English, 27(1), 185\u2013206."},{"id":"https://doi.org/10.1021/ol703129z","unstructured":"Rzepa, H. S. (2008). Lemniscular Hexaphyrins as Examples of Aromatic and Antiaromatic Double-Twist M\u00f6bius Molecules. Organic Letters, 10(5), 949\u2013952."},{"id":"https://doi.org/"},{"id":"https://doi.org/10.1021/cr0300946","unstructured":"Balaban, A. T., Schleyer, P. v R., & Rzepa, H. S. (2005). Crocker, Not Armit and Robinson, Begat the Six Aromatic Electrons. Chemical Reviews, 105(10), 3436\u20133447."},{"id":"https://doi.org/10.1039/b810147g","unstructured":"Allan, C. S. M., & Rzepa, H. S. (2008). A computational investigation of the structure of polythiocyanogen. Dalton Trans., (48), 6925\u20136932."}],"rid":"s8829-gfh38","summary":"In 1988, Wilke[1] reported molecule 1 A 24-annulene. Click for 3D. It was a highly unexpected outcome of a nickel-catalyzed reaction and was described as a 24-annulene with an unusual 3D shape. Little attention has been paid to this molecule since its original report, but the focus has now returned!","tags":["Interesting Chemistry","Anti-aromatic Systems","Chemical Shifts","Clar Islands","Steve Bachrach"],"title":"A molecule with an identity crisis: Aromatic or anti-aromatic?","updated_at":1791531030,"url":"https://www.ch.ic.ac.uk/rzepa/blog/?p=275","version":"v1"}},{"document":{"authors":[{"affiliation":[{"name":"Imperial College London, Chemistry"}],"contributor_roles":[],"family":"Rzepa","given":"Henry","url":"https://orcid.org/0000-0002-8635-8390"}],"blog":{"authors":[{"name":"Henry Rzepa","url":"https://orcid.org/0000-0002-8635-8390"}],"community_id":"8fb94c86-e95f-41cf-aac2-a2877ffc1b5f","created":1693094400,"current_feed_url":null,"description":"Chemistry with a twist","doi":"https://doi.org/10.59350/rzepa","favicon":"https://rogue-scholar.org/api/communities/8fb94c86-e95f-41cf-aac2-a2877ffc1b5f/logo","feed_format":"application/atom+xml","feed_url":"https://www.ch.ic.ac.uk/rzepa/blog/?feed=atom","filter":null,"generator":"WordPress","home_page_url":"https://www.ch.ic.ac.uk/rzepa/blog","issn":null,"language":"eng","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"rzepa","status":"active","subfield":"1606","title":"Henry Rzepa's Blog","updated":1791459350,"use_api":true},"blog_name":"Henry Rzepa's Blog","blog_slug":"rzepa","content_html":"
\n

Much like climbing Mt. Everest because its there, \u00a0some hypothetical molecules are just too tantalizing for chemists to resist attempting a synthesis. Thus in 1964, Edgar Heilbronner \u00a0speculated on whether a conjugated annulene ring might be twistable into a \u00a0M\u00f6bius strip. It was essentially a fun thing to try to do, rather than the effort being based on some anticipated \u00a0(and useful) property it might have. If you read the original article (rumour has it the idea arose during a lunchtime conversation, and the manuscript was completed by the next day), you will notice one aspect of these molecules that is curious by its absence. There is no mention[1] that such M\u00f6bius systems will be chiral. By their nature, they have only axes of symmetry, and no planes of symmetry, and such molecules therefore cannot be superimposed upon their mirror image; as is required of a chiral system (for a discussion of the origins and etymology of the term, see[2]).

\n

\n

\"The

The 16-annulene synthesized by Herges and his team. Click for 3D.

Heilbronner’s little vignette had little overt effect on the synthetic community until around 2003, when Rainer Herges announced that a crystalline annulene following this recipe had been rationally synthesized [3]. This time, the chemical community really sat up and took notice. The synthesis was hailed as a major achievement, ranking (chemically) as similar to climbing Everest. But if you read Herges’ article carefully, yet again you will note the absence of any discussion of the chirality of their molecule. Their synthesis was of course racemic, in other words an equal proportion of both enantiomers was made. Indeed, it is not obvious how a non-racemic synthesis could be carried out, although resolution of the product might be an easier task. So in the absence of any pure enantiomer of this molecule, can one speculate on its chiral properties? One obvious such property is the optical rotation, and in particular the [\u03b1]D value in chloroform. Most optically pure molecules with molecular weights of < 500 Daltons \u00a0tend to have rotations also < 500\u00b0. Few molecules have values > 1000\u00b0. Now it should be said at the outset that a molecule with a large optical rotation is not more chiral than a molecule with a smaller value; indeed it seems generally agreed that the question “how chiral is this molecule” is either fairly, or even completely meaningless. But it\u00a0seems a useful task\u00a0of having a value to hand which is at least approximately accurate, so that some idea of whether any attempted resolution of the enantiomers has produced optically pure product or not. Fortunately, in the last decade or so, computing a value for [\u03b1]D has been entirely viable using the standard programs (see\u00a0[4] and\u00a0[5] for a discussion).\u00a0This is also useful for two reasons:

\n

 

\n
    \n
  1. If the magnitude of the rotation is > 100\u00b0, then the sign of this rotation can be very reliably matched to either enantiomer. This allows the absolute configuration to be assigned with a lot of confidence, and probably much more easily than trying to do it by other methods.
    2. \n
  2. The magnitude itself can be reliably predicted to within 10% of the true value if the molecule is conformationally rigid. However, if it has any rotatable groups (and that even includes e.g. OH groups), then the result can be enormously sensitive to that conformation (or Boltzmann mixture of conformations). Put the other way, calculating the optical rotation could be regarded as a very sensitive way of determining conformations!
    3. \n
\n

So what of the 16-annulene synthesized by Herges and co-workers. Well at the B3LYP/6-311G(2df,2pd) and SCRF(CPCM,solvent=chloroform) level of theory (which is reasonably accurate, although one can do better of course), the enantiomer shown by clicking on the graphic above is predicted to have a rotation of -1355\u00b0 (for the digital repository entry for the calculation, see 10042/to-2176). That is indeed a large value for such a relatively small molecule, and is probably more reliable because of the lack of conformational ambiguity. Well, you saw the prediction here! Anyone up for testing it experimentally?

\n

References

\n
  1. E. Heilbronner, \"H\u0171ckel molecular orbitals of M\u0151bius-type conformations of annulenes\", Tetrahedron Letters, vol. 5, pp. 1923-1928, 1964. https://doi.org/10.1016/s0040-4039(01)89474-0\n\n
    2. \n
  2. R. Bentley, \"Chiral: A confusing etymology\", Chirality, vol. 22, pp. 1-2, 2009. https://doi.org/10.1002/chir.20699\n\n
    3. \n
  3. D. Ajami, O. Oeckler, A. Simon, and R. Herges, \"Synthesis of a M\u00f6bius aromatic hydrocarbon\", Nature, vol. 426, pp. 819-821, 2003. https://doi.org/10.1038/nature02224\n\n
    4. \n
  4. P.J. Stephens, J. Pan, F.J. Devlin, M. Urbanov\u00e1, O. Jul\u00ednek, and J. H\u00e1j\u00ed\u010dek, \"Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism, and optical rotation: The iso\u2010schizozygane alkaloids isoschizogaline and isoschizogamine\", Chirality, vol. 20, pp. 454-470, 2007. https://doi.org/10.1002/chir.20466\n\n
    5. \n
  5. B. Mennucci, M. Claps, A. Evidente, and C. Rosini, \"Absolute Configuration of Natural Cyclohexene Oxides by Time Dependent Density Functional Theory Calculation of the Optical Rotation:\u2009 The Absolute Configuration of (\u2212)-Sphaeropsidone and (\u2212)-Episphaeropsidone Revised\", The Journal of Organic Chemistry, vol. 72, pp. 6680-6691, 2007. https://doi.org/10.1021/jo070806i\n\n
    6. \n
\n\n
","doi":"https://doi.org/10.59350/gxa97-x1997","guid":"http://www.ch.ic.ac.uk/rzepa/blog/?p=363","image":"https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2009/04/herges.jpg","language":"en","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1240358400,"reference":[{"id":"https://doi.org/10.1016/s0040-4039(01)89474-0","unstructured":"Heilbronner, E. (1964). H\u0171ckel molecular orbitals of M\u0151bius-type conformations of annulenes. Tetrahedron Letters, 5(29), 1923\u20131928."},{"id":"https://doi.org/10.1002/chir.20699","unstructured":"Bentley, R. (2009). Chiral: A confusing etymology. Chirality, 22(1), 1\u20132."},{"id":"https://doi.org/10.1038/nature02224","unstructured":"Ajami, D., Oeckler, O., Simon, A., & Herges, R. (2003). Synthesis of a M\u00f6bius aromatic hydrocarbon. Nature, 426(6968), 819\u2013821."},{"id":"https://doi.org/10.1002/chir.20466","unstructured":"Stephens, P. J., Pan, J., Devlin, F. J., Urbanov\u00e1, M., Jul\u00ednek, O., & H\u00e1j\u00ed\u010dek, J. (2007). Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism, and optical rotation: The iso\u2010schizozygane alkaloids isoschizogaline and isoschizogamine. Chirality, 20(3-4), 454\u2013470."},{"id":"https://doi.org/10.1021/jo070806i","unstructured":"Mennucci, B., Claps, M., Evidente, A., & Rosini, C. (2007). Absolute Configuration of Natural Cyclohexene Oxides by Time Dependent Density Functional Theory Calculation of the Optical Rotation: The Absolute Configuration of (\u2212)-Sphaeropsidone and (\u2212)-Episphaeropsidone Revised. The Journal of Organic Chemistry, 72(18), 6680\u20136691."}],"rid":"t4838-8ye66","summary":"Much like climbing Mt. Everest because its there, some hypothetical molecules are just too tantalizing for chemists to resist attempting a synthesis. Thus in 1964, Edgar Heilbronner speculated on whether a conjugated annulene ring might be twistable into a M\u00f6bius strip.","tags":["Interesting Chemistry","Chemical Community","Chiroptical","Edgar Heilbronner","Everest"],"title":"The chirality of M\u00f6bius annulenes","updated_at":1791531027,"url":"https://www.ch.ic.ac.uk/rzepa/blog/?p=363","version":"v1"}},{"document":{"authors":[{"affiliation":[{"name":"Imperial College London, Chemistry"}],"contributor_roles":[],"family":"Rzepa","given":"Henry","url":"https://orcid.org/0000-0002-8635-8390"}],"blog":{"authors":[{"name":"Henry Rzepa","url":"https://orcid.org/0000-0002-8635-8390"}],"community_id":"8fb94c86-e95f-41cf-aac2-a2877ffc1b5f","created":1693094400,"current_feed_url":null,"description":"Chemistry with a twist","doi":"https://doi.org/10.59350/rzepa","favicon":"https://rogue-scholar.org/api/communities/8fb94c86-e95f-41cf-aac2-a2877ffc1b5f/logo","feed_format":"application/atom+xml","feed_url":"https://www.ch.ic.ac.uk/rzepa/blog/?feed=atom","filter":null,"generator":"WordPress","home_page_url":"https://www.ch.ic.ac.uk/rzepa/blog","issn":null,"language":"eng","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"rzepa","status":"active","subfield":"1606","title":"Henry Rzepa's Blog","updated":1791459350,"use_api":true},"blog_name":"Henry Rzepa's Blog","blog_slug":"rzepa","content_html":"
\n

In the previous post, \u00a0it was noted that \u00a0M\u00f6bius annulenes are intrinsically chiral, and should therefore in principle be capable of resolution into enantiomers. The synthesis of such an annulene by Herges and co-workers was a racemic one; no attempt was reported at any resolution into such enantiomers. Here theory can help, since calculating the optical rotation [\u03b1]D is nowadays a relatively reliable process for rigid molecules. The rotation (in \u00b0) calculated for that M\u00f6bius annulene was relatively large compared to that normally measured for most small molecules.

\n

\n

Recently, quite a number of cyclopolypyrroles, more commonly called phyrins, have been reported. The conventional number of pyrrole rings in many biological systems is of course four (chlorophyll, haemoglobin, etc), but these extended porphyrins can have anywhere between five and sixteen such rings comprising a larger macrocycle. For those with six-eight such rings, a commonly adopted geometric motif is found to be a figure-eight, or more properly a lemniscular one. Such shapes have recently (10.1021/ol703129z) been recognized as also being M\u00f6bius systems, albeit this time with two half twists in the \u03c0-electron cycle rather than just the single twist synthesized by Herges. As such, they also follow a simple electronic selection rule, being aromatic if 4n+2 \u03c0-electrons circulate around the ring.

\n

One such molecule is shown below[1], albeit with four of the pyrroles replaced by a thiophene ring.

\n

\"A

A 34-Octaphyrin. Click for 3D.

Just as with the Herges syntheses, most of these phyrins are also made as racemates. There appears to be only one report of such octaphyrin actually being separated into enantiomers (10.1002/(SICI)1521-3773(19991216)38:24<3650::AID-ANIE3650>3.0.CO;2-F) but no optical rotation could be measured due to its intense colour (in other words, so much light is absorbed by the system that too little remains to measure its rotation). So no-one knows what the magnitudes of the optical rotation values for these figure-eight or lemniscular molecules actually are.

\n

Here again, theory can come to the rescue. The octaphyrin shown above for example (simplified such that Ar=H), [\u03b1]D has the stupendous value of -25517\u00b0 (See 10042/to-2185). Values above 10,000 are common for this type of molecule! So these relatively small and simple class of molecules are currently easily the record holders for the size of their optical rotations OK, the latter are merely predictions, but it certainly should serve as an encouragement for experimental measurements of this property.

\n

Oh, by the way, if you click on the graphic above, you will get to see a molecular orbital calculated for the molecule. It is the most stable of the \u03c0-type of MOs, and shows the characteristic features of the lemniscate, namely the \u03c0-electrons take the form of a torus link[2].

\n

References

\n
  1. H. Rath, J. Sankar, V. PrabhuRaja, T.K. ChandrashekarPresent address: The D, B.S. Joshi, and R. Roy, \"Figure-eight aromatic core-modified octaphyrins with six meso links: syntheses and structural characterization\", Chemical Communications, pp. 3343, 2005. https://doi.org/10.1039/b502327k\n\n
    2. \n
  2. H.S. Rzepa, \"Wormholes in chemical space connecting torus knot and torus link \u03c0-electron density topologies\", Phys. Chem. Chem. Phys., vol. 11, pp. 1340-1345, 2009. https://doi.org/10.1039/b810301a\n\n
    3. \n
\n\n
","doi":"https://doi.org/10.59350/yjy20-vhh86","guid":"http://www.ch.ic.ac.uk/rzepa/blog/?p=399","image":"https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2009/04/qarfar.jpg","language":"en","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1240876800,"reference":[{"id":"https://doi.org/10.1039/b502327k","unstructured":"Rath, H., Sankar, J., PrabhuRaja, V., ChandrashekarPresent address: The D, T. K., Joshi, B. S., & Roy, R. (2005). Figure-eight aromatic core-modified octaphyrins with six meso links: syntheses and structural characterization. Chemical Communications, (26), 3343."},{"id":"https://doi.org/10.1039/b810301a","unstructured":"Rzepa, H. S. (2009). Wormholes in chemical space connecting torus knot and torus link \u03c0-electron density topologies. Phys. Chem. Chem. Phys., 11(9), 1340\u20131345."}],"rid":"7m3kx-jhd48","summary":"In the previous post, it was noted that M\u00f6bius annulenes are intrinsically chiral, and should therefore in principle be capable of resolution into enantiomers. The synthesis of such an annulene by Herges and co-workers was a racemic one; no attempt was reported at any resolution into such enantiomers.","tags":["Interesting Chemistry","Biological Systems","Chiroptical"],"title":"The Chirality of Lemniscular Octaphyrins","updated_at":1791531025,"url":"https://www.ch.ic.ac.uk/rzepa/blog/?p=399","version":"v1"}},{"document":{"authors":[{"affiliation":[{"name":"Imperial College London, Chemistry"}],"contributor_roles":[],"family":"Rzepa","given":"Henry","url":"https://orcid.org/0000-0002-8635-8390"}],"blog":{"authors":[{"name":"Henry Rzepa","url":"https://orcid.org/0000-0002-8635-8390"}],"community_id":"8fb94c86-e95f-41cf-aac2-a2877ffc1b5f","created":1693094400,"current_feed_url":null,"description":"Chemistry with a twist","doi":"https://doi.org/10.59350/rzepa","favicon":"https://rogue-scholar.org/api/communities/8fb94c86-e95f-41cf-aac2-a2877ffc1b5f/logo","feed_format":"application/atom+xml","feed_url":"https://www.ch.ic.ac.uk/rzepa/blog/?feed=atom","filter":null,"generator":"WordPress","home_page_url":"https://www.ch.ic.ac.uk/rzepa/blog","issn":null,"language":"eng","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"rzepa","status":"active","subfield":"1606","title":"Henry Rzepa's Blog","updated":1791459350,"use_api":true},"blog_name":"Henry Rzepa's Blog","blog_slug":"rzepa","content_html":"
\n

One of the many clever things that clever people can do with the Web is harvest it, aggregate it, classify it etc. Its not just Google that does this sort of thing! Egon Willighagen is one of those clever people. He runs the Chemical blogspace which does all sorts of amazing things with blogs.

\n

\n

He sent me a message recently, saying that unfortunately, he was not able to do any amazing things to my blog, since it was not failsafe any more. Apparently, deep down in the software he was using to harvest the details of my blog, an error along the lines of Bytes: 0xA0 0x0A 0x49 0x74 was causing grief. This is the sort of message that would make most people quake. In this instance, the excellent W3C comes to the rescue. By putting this blog feed into their RSS Validator , one can narrow down the error. It proved to be on a single line of an earlier blog posting. Remove this line, and all becomes well. In fact, if the line was displayed on a regular text editor, one eventually notices that the end of the line (which looks just like a space) might be the suspect. Remove just that one character, and the RSS Validator is (almost perfectly) happy. I hope that Egon will be too now!

\n

But the lesson of this little exercise is that a single character can still bring the whole edifice crashing down (or at least my entire blog). Single characters of course have been notorious in the past. One that springs to mind was a single (white) space, inserted by accident into a line of Fortran code. That space subverted the meaning of the code, which in fact was being used to control the navigation of a spacecraft on its way to Jupiter. Result? The probe missed Jupiter by quite a margin, and the entire cost of the mission was lost (around 1$billion!).

\n

It is also a lesson \u00a0in how an individual might operate within the \u00a0modern Web. \u00a0During the period \u00a01993 to around 2001, most of the content on the \u00a0Web was in the form of static \u00a0HTML pages. This was written either by hand, or using software tools to do so. \u00a0This was scary stuff for most people. Then along came two \u00a0social inventions; the Wiki and the \u00a0Blog. Each of these hid (most of) the scary \u00a0HTML from the user, and allowed pain-free (almost) creation of content. \u00a0As time passed, everyone became accustomed to using such tools, and they started to trust them implicitly to produce \u00a0valid HTML under the hood. In my case, \u00a0I trusted the Blog software (WordPress) to both not produce faulty \u00a0HTML, \u00a0or at least to detect it if it got in by accident. In this instant, it is more subtle, with an error in the character encoding. \u00a0But this is the lesson. \u00a0As the skills of olden time (i.e. writing native \u00a0HTML) are lost, we will be more and more at the mercy of the modern tools. \u00a0Will we even notice the errors, which might propagate out with our name attached? \u00a0Or will the software get even smarter and fix the errors before they cause problems? \u00a0Will humans become almost entirely redundant?

\n\n
","doi":"https://doi.org/10.59350/d9dd3-cg139","guid":"http://www.ch.ic.ac.uk/rzepa/blog/?p=679","language":"en","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1251676800,"rid":"seswv-ved25","summary":"One of the many clever things that clever people can do with the Web is harvest it, aggregate it, classify it etc. Its not just Google that does this sort of thing! Egon Willighagen is one of those clever people. He runs the Chemical blogspace which does all sorts of amazing things with blogs.","tags":["Chemical IT","Fortran","Google","HTML","Regular Text Editor"],"title":"The Fragile Web","updated_at":1791531023,"url":"https://www.ch.ic.ac.uk/rzepa/blog/?p=679","version":"v1"}},{"document":{"authors":[{"contributor_roles":[],"family":"Julia Hoffmann","given":"Petra Mensing"}],"blog":{"authors":null,"community_id":"db0d8909-9e37-46d0-b16c-0551f575e86b","created":1749772800,"current_feed_url":null,"description":"Das Blog der TIB \u2013 Leibniz-Informationszentrum Technik und Naturwissenschaften und Universit\u00e4tsbibliothek","doi":"https://doi.org/10.65527/tib","favicon":"https://rogue-scholar.org/api/communities/db0d8909-9e37-46d0-b16c-0551f575e86b/logo","feed_format":"application/atom+xml","feed_url":"https://blog.tib.eu/feed/atom/","filter":null,"generator":"WordPress","home_page_url":"https://blog.tib.eu/","issn":null,"language":"deu","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.65527","relative_url":null,"secure":true,"slug":"tib","status":"active","subfield":"1802","title":"TIB-Blog","updated":1791530174,"use_api":true},"blog_name":"TIB-Blog","blog_slug":"tib","content_html":"

Open Science und geistiges Eigentum werden oft als Gegens\u00e4tze verstanden: hier der freie Zugang zu Wissen, dort Patente, Urheberrechte und andere Schutzrechte. F\u00fcr den Transfer von Forschung in die Praxis greift diese Gegen\u00fcberstellung jedoch zu kurz. Die entscheidende Frage ist vielmehr: Was sollte offen sein, was muss gesch\u00fctzt werden \u2013 und wann?

\n

Dieser Frage wurde auf der Innovations-Roadshow des Deutschen Patent- und Markenamtes (DPMA) am 8. September 2026 in Hannover an der TIB nachgegangen.

\n
\"Teilnehmende
Innovations-Roadshow des DPMA in Hannover
\n

Forschungsergebnisse sind mehr als wissenschaftliche Publikationen. Sie entstehen als Daten, Software, Modelle, Videos, Prototypen oder technische Erfindungen. Damit stellen sich zugleich Fragen nach Zug\u00e4nglichkeit, Nachnutzung, Urheberrecht und gewerblichem Rechtsschutz.

\n

Wer Forschung offen zug\u00e4nglich machen und Innovation erm\u00f6glichen will, muss deshalb beides zusammendenken: Offenheit und Schutz.

\n

Wissen erkennen \u2013 Innovation erm\u00f6glichen

\n

Eine wichtige Schnittstelle daf\u00fcr ist das Patentinformationszentrum (PIZ) Hannover an der TIB. Seit 1878 unterst\u00fctzt es dabei, technisches Wissen und Informationen \u00fcber Schutzrechte zug\u00e4nglich und nutzbar zu machen. Heute ist das PIZ das einzige Patentinformationszentrum in Niedersachsen und Kooperationspartner des Deutschen Patent- und Markenamts.

\n

Zu den kostenfreien Basisdiensten geh\u00f6ren Informationen und Fachliteratur zu Patenten und gewerblichen Schutzrechten, Unterst\u00fctzung bei Recherchen in Patent- und Schutzrechtsdatenbanken sowie Informationen zu nationalen und internationalen Schutzrechtsverfahren. Veranstaltungen und Sensibilisierungsangebote vermitteln zudem Grundlagen des gewerblichen Rechtsschutzes.

\n

Dabei versteht sich das PIZ Hannover als neutrale Lotsenstelle: Die kostenfreie Erfindererstberatung kann bei Bedarf zu IHK oder Patentanwaltschaft weiterf\u00fchren. F\u00fcr spezialisierte Recherchen, Analysen oder Patentstatistiken werden geeignete Anbieter und Einrichtungen vermittelt. Auch bei Fragen zu Verwertung, Schutzrechtsmanagement oder F\u00f6rderm\u00f6glichkeiten verweist das PIZ auf die jeweils zust\u00e4ndigen Stellen.

\n

So bietet das PIZ einen kostenfreien, neutralen und niedrigschwelligen Zugang zu Informationen und Orientierung im Netzwerk der Schutzrechts- und F\u00f6rderangebote.

\n

Patentrecherche als Br\u00fccke

\n

F\u00fcr Forschende beginnt der Mehrwert oft schon vor einer Patentanmeldung: Welche L\u00f6sungen gibt es bereits? Was wurde schon ver\u00f6ffentlicht? Welche Entwicklungen sind neu \u2013 und wo gibt es Ankn\u00fcpfungspunkte f\u00fcr die eigene Forschung?

\n

Eine Patentrecherche kann dabei auch helfen, Unternehmen, Forschungseinrichtungen oder andere Akteure zu identifizieren, die an \u00e4hnlichen Technologien arbeiten und als m\u00f6gliche Kooperationspartner infrage kommen.

\n

Patentinformationen k\u00f6nnen damit eine Br\u00fccke zwischen wissenschaftlicher Erkenntnis und technologischer Entwicklung bilden.

\n

Von der Publikation zur Patentinformation

\n

Ein Beispiel f\u00fcr diese Verbindung ist die Patentdatenbank Orbit Intelligence. Die Plattform kann aus wissenschaftlichen Texten technische Merkmale extrahieren und dazu passende Patentdokumente identifizieren. Lizenziert f\u00fcr Nutzende der TIB. DBIS \u2013 Orbit Intelligence

\n

So l\u00e4sst sich etwa pr\u00fcfen, in welchen Patenten bestimmte Komponenten, Verfahren oder technische Zusammenh\u00e4nge beschrieben sind. Orbit unterst\u00fctzt damit die Recherche und Analyse \u2013 ersetzt aber keine rechtliche Pr\u00fcfung von Neuheit oder erfinderischer T\u00e4tigkeit.

\n

F\u00fcr Forschende entsteht so eine praktische Br\u00fccke zwischen wissenschaftlicher Publikation und Patentinformation.

\n
\"Screenshot
Patentdatenbank Orbit Intelligence
\n

Vom Patent zum Prototyp

\n

Wie aus Patentinformation und Forschungsergebnissen konkreter Technologietransfer entstehen kann, zeigt das Beispiel von Bardia Akaberi der Firma Goldhoop.

\n

Ausgangspunkt war die Recherche nach dem Stand der Technik, auf die dann der Schutz der Erfindung als Gebrauchsmuster DE 20 2025 003 427 folgte. Doch der Transfer endete nicht mit dem Schutzrecht. Ein funktionierender Prototyp wurde umgesetzt und in einem Video dokumentiert. Denn ein Film sagt mehr als 1.000 Bilder: Die technische Idee wird anschaulich, verst\u00e4ndlich und f\u00fcr potenzielle Kooperations- und Transferpartner unmittelbar erlebbar.

\n

\u00dcber das TIB AV-Portal (https://doi.org/10.5446/73021) bleibt die Dokumentation dauerhaft auffindbar und zitierf\u00e4hig. Im TIB-Portal \u00a0k\u00f6nnen Patent, Video und wissenschaftliche Informationen miteinander verkn\u00fcpft werden.

\n
\"\"
Website des DPMA: Informationen zum Gebrauchsmuster DE 20 2025 003 427
\n

Sichtbarkeit schafft Transfer

\n

Ein Schutzrecht allein macht eine Erfindung noch nicht sichtbar. Erst wenn eine technische Entwicklung verst\u00e4ndlich, auffindbar und dauerhaft dokumentiert ist, kann daraus Interesse entstehen.

\n

Sichtbarkeit \u2192 Verst\u00e4ndnis \u2192 Interesse \u2192 Kontakt \u2192 Technologietransfer

\n

So wird aus gesch\u00fctztem Wissen ein anschlussf\u00e4higes Forschungsergebnis \u2013 und aus Forschung kann Innovation entstehen.

\n

Die TIB macht mit Ihren Services Digitale Dienste und Dienstleistungen der TIB \u00a0Wissen dauerhaft sichtbar, recherchierbar und transferf\u00e4hig. Das PIZ Hannover an der TIB unterst\u00fctzt Sie bei den gewerblichen Schutzrechten. \u00a0So entsteht eine Br\u00fccke zwischen Forschung, Schutz und Innovation. Sprechen Sie uns gerne an!

","doi":"https://doi.org/10.65527/hbjbb-28825","guid":"https://blog.tib.eu/?p=33999","image":"https://blog.tib.eu/wp-content/uploads/2026/10/2026-dpma.png","language":"de","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1791504000,"rid":"f73k7-csb39","summary":"Open Science und geistiges Eigentum werden oft als Gegens\u00e4tze verstanden: hier der freie Zugang zu Wissen, dort Patente, Urheberrechte und andere Schutzrechte. F\u00fcr den Transfer von Forschung in die Praxis greift diese Gegen\u00fcberstellung zu kurz. Die entscheidenden Fragen sind vielmehr: Was sollte offen sein, was muss gesch\u00fctzt werden \u2013 und wann?","tags":["SERVICES","Lizenz:CC-BY-4.0-INT","Patentschriften","Patentsuche","DPMA"],"title":"Offen forschen, gezielt sch\u00fctzen","updated_at":1791531015,"url":"https://blog.tib.eu/2026/10/09/offen-forschen-gezielt-schuetzen/","version":"v1"}},{"document":{"authors":[{"contributor_roles":[],"name":"Pensoft Editorial Team"}],"blog":{"authors":null,"community_id":"1e54953c-587a-4743-89af-ebd2cb45660c","created":1789516800,"current_feed_url":null,"description":null,"doi":"https://doi.org/10.59350/pensoft","favicon":"https://rogue-scholar.org/api/communities/1e54953c-587a-4743-89af-ebd2cb45660c/logo","feed_format":"application/atom+xml","feed_url":"https://blog.pensoft.net/feed/atom/","filter":null,"generator":"WordPress","home_page_url":"https://blog.pensoft.net/","issn":null,"language":"eng","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"pensoft","status":"active","subfield":"2303","title":"Pensoft Blog","updated":1791449484,"use_api":true},"blog_name":"Pensoft Blog","blog_slug":"pensoft","content_html":"
Tweet
\n\n

Between the 21st and the 25th of September 2026, the ANERIS project, joined the EGI2026 Conference in Ghent, Belgium, as an exhibitor and conference partner.

\n\n\n\n
\"Group
Group photo provided by EGI Foundation
\n\n\n\n


Every year, the EGI Conference brings together digital and research infrastructure providers, data scientists and innovators to advance data-intensive science. Organised by the EGI Foundation in collaboration with partners from the EGI Federation, this year’s edition took place at the Bijloke, a former hospital site turned arts and knowledge campus on the banks of the river Lys. The five-day programme covered topics ranging from AI for European science and the European Open Science Cloud (EOSC) to federated compute and data infrastructures for research.

\n\n\n\n

For ANERIS, the conference was a natural fit as the EGI Foundation is one of the project’s 25 partners, and the project’s vision of faster, more reliable and accessible marine life data depends directly on the kind of digital infrastructure discussed in Ghent.

\n\n\n\n
\"A
ANERIS booth at EGI2026 in Ghent.
\n\n\n\n

During the opening ceremony, all exhibitors were invited to present their projects and initiatives to the audience in short pitches. Pensoft’s Communication Officer Bella Dimitrova used the opportunity to introduce ANERIS and its concept of Operational Marine Biology. Many attendees later came by the booth specifically to learn more about the project.

\n\n\n\n
\"ANERIS
ANERIS materials.
\n\n\n\n

The ANERIS booth welcomed a steady stream of visitors. Although most participants came from engineering and computing backgrounds, the project’s scientific illustrations and sticker sheets quickly became a highlight of the exhibition. The marine species featured on the stickers are among the most frequently observed and photographed during ANERIS citizen science campaigns. This made them a natural starting point for conversations about how volunteers, researchers and new technologies work together to monitor coastal biodiversity. Visitors also showed strong interest in the project’s newly produced case study factsheets and infographics, which made their print debut at the conference.

\n\n\n\n
\n\n\n\n

At the booth, attendees could also learn more about Pensoft’s expertise and experience as a scientific publisher through a selection of journals aligned with the conference themes. They could also find out about Pensoft’s role as an active consortium member in the COAST-SCAPES, B-Cubed and Biodiversity Meets Data projects.\u00a0\u00a0\u00a0

\n\n\n\n
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View this post on Instagram
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\n\n\n\n

Funded by the European Union’s Horizon Europe programme and coordinated by the Institute of Marine Sciences (ICM-CSIC), ANERIS brings together 25 partners from 13 countries. Over four years, the consortium has developed 11 technologies for marine life sensing and monitoring. They cover AI-assisted imaging of plankton and macrofauna, genomic and eDNA approaches and citizen science observatories such as MINKA.

\n\n\n\n

As the project nears its end in December 2026, the focus is on making these tools usable beyond the project’s lifetime. This includes integrating them into European research infrastructures, which is why conversations with the EGI community were especially valuable. Combining large-scale imaging data, AI-based identification and citizen observations requires reliable storage, compute and data services. These are exactly the services EGI2026 participants build and operate.

\n\n\n\n

The project’s results will be further showcased at the ANERIS Final Workshop \"The future of marine monitoring – imaging, AI, and research infrastructures\" on the 16th of November 2026. The hybrid event will be hosted by VLIZ in Oostende, Belgium. Through real-world case studies, partners will present tools including AI-driven underwater image restoration, automated organism identification platforms and integrated citizen science observatories. Shortly after, ANERIS will also take part in the 7th World Conference on Marine Biodiversity in Bruges.

\n\n\n\n

The full plenary recordings and the detailed programme are available on the conference's official website. 

\n\n
Tweet
","doi":"https://doi.org/10.59350/5xfec-1f738","guid":"https://blog.pensoft.net/?p=21094","image":"https://blog.pensoft.net/wp-content/uploads/2026/10/download-1.png","language":"en","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1791417600,"rid":"ckddc-f5851","summary":"Tweet Between the 21st and the 25th of September 2026, the ANERIS project, joined the EGI2026 Conference in Ghent, Belgium, as an exhibitor and conference partner. Every year, the EGI Conference brings together digital and research infrastructure providers, data scientists and innovators to advance data-intensive science.","tags":["ANERIS","Biodiversity Data Journal","Estuarine Management And Technologies","Nature Conservation","One Ecosystem"],"title":"ANERIS at EGI2026: Bringing Operational Marine Biology to Europe Digital Research Infrastructure Community","updated_at":1791531011,"url":"https://blog.pensoft.net/2026/10/08/aneris-at-egi2026-bringing-operational-marine-biology-to-europe-digital-research-infrastructure-community/","version":"v1"}},{"document":{"authors":[{"affiliation":[{"name":"Freie Universit\u00e4t Berlin, Open Research Office Berlin"}],"contributor_roles":[],"family":"Duine","given":"Maaike","url":"https://orcid.org/0000-0003-3412-7192"}],"blog":{"authors":null,"community_id":"52aefd81-f405-4349-b080-754395a5d8b2","created":1694476800,"current_feed_url":null,"description":null,"doi":"https://doi.org/10.59350/oaberlin","favicon":"https://rogue-scholar.org/api/communities/52aefd81-f405-4349-b080-754395a5d8b2/logo","feed_format":"application/atom+xml","feed_url":"https://blogs.fu-berlin.de/open-research-berlin/feed/atom/","filter":null,"generator":"WordPress","home_page_url":"https://blogs.fu-berlin.de/open-research-berlin","issn":null,"language":"deu","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"oaberlin","status":"active","subfield":"1802","title":"Open Research Blog Berlin","updated":1791460426,"use_api":true},"blog_name":"Open Research Blog Berlin","blog_slug":"oaberlin","content_html":"

Orte und Tools f\u00fcr digitales, nicht-kommerzielles Publizieren

\n

Faires, wissenschaftsgeleitetes Open-Access-Publizieren gewinnt zunehmend an Bedeutung, nicht zuletzt durch die Priorisierungsagenda der BUA-Einrichtungen zur Umsetzung des Open-Science-Leitbilds und das Positionspapier zu Open Research der Berliner Landesinitiative. Doch welche Alternativen zu etablierten, oft kommerziellen Publikationswegen gibt es eigentlich, und wie funktionieren sie?

\n

In diesem einst\u00fcndigen Lunch Meeting stellen wir Ihnen ausgew\u00e4hlte Orte und Tools f\u00fcr digitales Publizieren vor, von fachspezifischen Verlagen wie SciPost oder Open Library of Humanities bis hin zu neuen Publishing-Tools wie Octopus und ResearchEquals. Ein Praxisbericht von Forschenden erg\u00e4nzt die Vorstellung der Publishing-Tools. Dar\u00fcber hinaus geben wir Einblick in die Angebote von Berlin Universities Publishing. Im Anschluss bleibt ausreichend Zeit f\u00fcr Fragen und Diskussion.

\n

Das Meeting findet im Rahmen der internationalen Open Access Week statt und richtet sich an alle Forschenden, die mehr \u00fcber faire und offene Publikationsm\u00f6glichkeiten erfahren m\u00f6chten. Das Thema der diesj\u00e4hrigen Open Access Week lautet \"The Cost of Knowledge\": Entsprechend nehmen wir das Motto zum Anlass, um Alternativen zu kommerziell ausgerichteten Publikationsm\u00f6glichkeiten vorzustellen.

\n
Offen und fair Publizieren: Orte und Tools f\u00fcr digitales, nicht-kommerzielles Publizieren\n-Wann: Montag, 19.10.2026, 13:00-14:00 Uhr\n-Wo: Online\n-Registrierung: Anmeldung per Webex\n
\n

Agenda:

\n

13:00-13:05

\n\n

13:05-13:40

\n\n

13:40-14:00

\n\n
\n

Organisiert von:

\n\n

 

","doi":"https://doi.org/10.59350/xcjqw-q0t82","guid":"https://blogs.fu-berlin.de/open-research-berlin/?p=4343","language":"de","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1789603200,"rid":"99595-v5p57","summary":"Orte und Tools f\u00fcr digitales, nicht-kommerzielles Publizieren Faires, wissenschaftsgeleitetes Open-Access-Publizieren gewinnt zunehmend an Bedeutung, nicht zuletzt durch die Priorisierungsagenda der BUA-Einrichtungen zur Umsetzung des Open-Science-Leitbilds und das Positionspapier zu Open Research der Berliner Landesinitiative.","tags":["Allgemein","Aktuelles","Berlin","Bibliotheken","Open Access"],"title":"Online Lunch Meeting: Offen und fair Publizieren","updated_at":1791531008,"url":"https://blogs.fu-berlin.de/open-research-berlin/2026/09/17/online-lunch-meeting-offen-und-fair-publizieren/","version":"v1"}}],"items":[{"authors":[{"contributor_roles":[],"family":"Eden","given":"Terence","url":"https://orcid.org/0000-0002-9265-9069"}],"blog":{"authors":null,"community_id":"61ce553a-bafd-4aba-a952-d3bab5e85bcc","created":1788652800,"current_feed_url":null,"description":"Regular nonsense about tech and its effects \ud83d\ude43","doi":"https://doi.org/10.59350/shkspr","favicon":"https://rogue-scholar.org/api/communities/61ce553a-bafd-4aba-a952-d3bab5e85bcc/logo","feed_format":"application/atom+xml","feed_url":"https://shkspr.mobi/blog/feed/DOI","filter":"category:-1982","generator":"WordPress","home_page_url":"https://shkspr.mobi/blog","issn":"2753-1570","language":"eng","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"shkspr","status":"active","subfield":"1712","title":"Terence Eden's Blog","updated":1791470539,"use_api":true},"blog_name":"Terence Eden's Blog","blog_slug":"shkspr","content_html":"

I'm a theatrical cheapskate. I'm on all those last-minute seat-filler websites. I'll happily take a chance on an experimental play for a tenner a ticket or sit in an inexplicably unsold cheap seat at a major show. My philosophy is that the worst seat at the best show is preferable to the best seat at the worst show. But, once in a while, I'll splash out and pay full price.

\n\n

When the email landed in my inbox that Richard E. Grant (!!) and Christine Baranski (!!!) would be performing No\u00ebl Coward's Hay Fever, I booked instantly. Yes, it's nice to see up-and-coming stars playing in a grimy basement, but sometimes you want 100% star power burning up the stage.

\n\n\n\n\"Richard\n\n

It was magnificent. The script stills draws gasps of outrage from the audience. The zingers ping around the stage. Baranski's matriarch channels her inner diva and dominates the stage while Lucy Karczewski subtlety undercuts all the pomposity thrown around.

\n\n

The whole cast is superb, although perhaps a little under-rehearsed. The script is so tight that the few slips there were put a little brake on the frenetic pace. The set, costuming, and directorial deviations from the script are all perfectly in service of merriment.

\n\n

I know the play is over a century old (!) but the wit is timeless. In a West End awash with Serious Plays dealing with Important Issues, it is delightfully refreshing to see something so silly and inconsequential. There's no deep trauma or challenging material, just the fascination of watching truly appalling manners. About the only content warning needed is for the copious smoking.

\n\n

There is some interesting metatextuality having Sandy and Jackie played by non-white actors. Are the Bliss family so unbearably rude to them out of racism? It's certainly one reading of the script - and some of the lines certainly hint in that direction - but it could equally be their social standing which the Blisses find so distasteful. That's about as close as the production gets to modern social commentary.

\n\n

I wanted light-hearted fluff performed by A-List actors - Hay Fever delivers just that. No\u00ebl Coward has an immortal ability to collapse an audience into helpless giggles, ably assisted by Emily Burns' inspired direction.

\n\n

Pre-show and Post-show

\n\n

As I've written about before, when people are paying West End prices, they deserve to feel like they're a valued guest - not cattle to be farmed.

\n\n

On the run up to the Race For Space concert I attended the week before, I got regular emails letting me know about the performance, how excited the band were, and the like. Despite paying considerably more for a ticket, Wyndham's didn't send me anything. If I didn't have a reminder in my diary, I would have forgotten this show existed. I'm not saying I want a bombardment of emails - but a few messages to build excitement wouldn't go amiss.

\n\n

Wyndham's Theatre is old - from an age where no one ever contemplated going to the loo, apparently. The gents are paltry and, to be frank, stank. The seating was well raked, allowing brilliant views - although the seats themselves were a bit tired and uncomfortable. Unlike other theatres, there was free WiFi which was good enough for uploading the obligatory selfie.

\n\n

Pre-curtain there was period appropriate music. Charmingly the \"please turn off your phones\" announcement was also period appropriate. Much nicer than being shouted at by ushers. A special shout out to the glorious fire curtain - I won't spoil the surprise \ud83d\ude04

\n\n

The programme was not too expensive at a fiver and full of content - rather than the usual explosion of adverts. Oddly, the theatre was also selling Hay Fever merchandise. I'm not sure how many people are desperate for a souvenir magnet of the cast\u2026

\n\n

Wyndham's certain do more than the base minimum - and it is a pity that is so notable. A pair of tickets in the stalls cost the same as a year of Netflix. Yes, seeing the stars in person is magical, and live theatre is exciting, and a laughing crowd elevates your enjoyment - but the toilets at home are nicer and the snacks are cheaper. Theatres need to deliver much more if they want to keep attracting new audiences.

","doi":"https://doi.org/10.59350/st2tk-m4v64","guid":"https://shkspr.mobi/blog/?p=75989","image":"https://shkspr.mobi/blog/wp-content/uploads/2026/10/hayfever.webp","language":"en","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1791417600,"rid":"zscyc-43d82","summary":"I'm a theatrical cheapskate. I'm on all those last-minute seat-filler websites. I'll happily take a chance on an experimental play for a tenner a ticket or sit in an inexplicably unsold cheap seat at a major show. My philosophy is that the worst seat at the best show is preferable to the best seat at the worst show. But, once in a while, I'll splash out and pay full price.","tags":["/etc/","Theatre Review"],"title":"Theatre Review: Hay Fever at Wyndham's Theatre","updated_at":1791531067,"url":"https://shkspr.mobi/blog/2026/10/theatre-review-hay-fever-at-wyndhams-theatre/","version":"v1"},{"authors":[{"affiliation":[{"name":"Imperial College London, Chemistry"}],"contributor_roles":[],"family":"Rzepa","given":"Henry","url":"https://orcid.org/0000-0002-8635-8390"}],"blog":{"authors":[{"name":"Henry Rzepa","url":"https://orcid.org/0000-0002-8635-8390"}],"community_id":"8fb94c86-e95f-41cf-aac2-a2877ffc1b5f","created":1693094400,"current_feed_url":null,"description":"Chemistry with a twist","doi":"https://doi.org/10.59350/rzepa","favicon":"https://rogue-scholar.org/api/communities/8fb94c86-e95f-41cf-aac2-a2877ffc1b5f/logo","feed_format":"application/atom+xml","feed_url":"https://www.ch.ic.ac.uk/rzepa/blog/?feed=atom","filter":null,"generator":"WordPress","home_page_url":"https://www.ch.ic.ac.uk/rzepa/blog","issn":null,"language":"eng","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"rzepa","status":"active","subfield":"1606","title":"Henry Rzepa's Blog","updated":1791459350,"use_api":true},"blog_name":"Henry Rzepa's Blog","blog_slug":"rzepa","content_html":"
\n

Understanding how molecules interact (bind) with each other when in close proximity is essential in all areas of chemistry. One specific example of this need is for the molecule shown below.

\n

\n
\"The

The Pirkle reagent

\n

This is the so-called Pirkle Reagent and is much used to help resolve the two enantiomers of a racemic mixture, particularly drug molecules. The reagent binds to each enantiomer of a racemic drug differently, and this difference can be exploited by using e.g. column chromatography to separate the two forms. The conventional wisdom is that such chiral recognition occurs via a three-point binding model. In other words, at least three different interactions must occur between the Pirkle reagent and the drug to allow such chiral recognition.

\n

So how do we identify where these bindings might occur? A good place to start is to look at the self-binding of the Pirkle reagent, in other words, how does it interact with itself in the crystal state? An X-ray structure of the pure enantiomer of the Pirkle reagent shows that it binds with itself to form a loose dimer. We are now in a position to analyze exactly how this binding occurs. To do this, we are going to invoke a technique known as Atoms-in-molecules or AIM. This effectively looks at the curvature of the electron density in the dimer, and from the characteristics of this curvature, identifies a series of so called critical points, or regions where the first derivative of the electron density (referred to as \u03c1(r) ) with respect to the geometry is zero. These critical points come in four varieties only;

\n
    \n
  1. A nuclear critical point, which almost exactly corresponds to where the nuclei are
    2. \n
  2. A bond critical point, which is the key to understanding not only where actual bonds are in the molecule, but also a range of weaker interactions which are conventionally not graced with the term bond, but which nevertheless can be essential in understanding how to molecules interact weakly with each other.
    3. \n
  3. The remaining two types of critical point relate to rings and cages, and we will not be concerned further with them here.
    4. \n
\n

The electron density required for this analysis could in principle come from the X-ray measurements themselves, but it is not easy to acquire this to the required accuracy (although it can be done). In this case, it is easier (and probably no less accurate) to calculate the density from a DFT-based quantum mechanical calculation. The result of this is shown below.
\n

\"Pirkle

Pirkle dimer. Click for 3D.


\nThe light blue spheres show the position of selected bond critical points or BCPs in the AIM analysis. So what do they tell us about how two molecules of Pirkle molecule interact with each other? Three different points labelled 1-3 are highlighted for discussion.

\n
    \n
  1. Points 1 connect the hydrogen of the OH group with the carbons of the \u03c0-face of the anthracene ring (the left ring of the molecule as shown above). This is an unusual type of interaction known as a \u03c0-facial hydrogen bond, and it has only been recognized as such in the last 30 years. Note that this interaction is not restricted to occur just between a pair of atoms, but can involve more (in this case almost a whole benzene ring). By finding the value of the electron density \u03c1(r) at this BCP, one can estimate the energy of interaction resulting from its formation. In this case, \u03c1(r) ~ 0.014 au, and comparison with other types of hydrogen bond suggests that this value corresponds to an interaction energy of around 2.5 kcal/mol. This is a little weaker than a conventional OH…O hydrogen bond, but is still quite significant. Two of these interactions occur in this Pirkle dimer.
    2. \n
  2. Points 2 are equally unexpected. They connect the oxygen of the same OH group involved in the previous interaction, and one of the ring C-H groups. Again, that C-H…O groups can interact has only been recognized relatively recently. The value of \u03c1(r) of ~ 0.018 indicates a hydrogen bond strength of ~3 kcal/mol, again hardly insignificant.
    3. \n
  3. There are four specific interactions of the final type 3. These occur in the region of overlap of the two anthracene rings, and these are referred to as \u03c0-\u03c0 stacking interactions. Again, the \u03c1(r) of ~ 0.005, calibrated against known systems, suggests that each is individually worth around 1 kcal/mol.
    4. \n
\n

So adding up all eight interactions indicates that the two molecules of the Pirkle reagent have an interaction energy of around 15 kcal/mol resulting just from these weak bonds (there are other types of interactions between two molecules known as dispersion forces, which also contribute), and which together provide more than enough free energy to overcome the entropy required to bring the two molecules together.

\n

Armed with tools such as AIM, one can now be more confident in analyzing the various terms that contribute to two molecules interacting with each other, and in the case of chiral molecules, how these interactions may result in chiral recognitions.

\n\n
","doi":"https://doi.org/10.59350/ynnqt-qhq33","guid":"http://www.ch.ic.ac.uk/rzepa/blog/?p=221","image":"https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2009/04/pirkle.jpg","language":"en","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1239494400,"rid":"d0mxw-7fx43","summary":"Understanding how molecules interact (bind) with each other when in close proximity is essential in all areas of chemistry. One specific example of this need is for the molecule shown below.","tags":["Interesting Chemistry","Energy","Free Energy","Interaction Energy","X-ray"],"title":"How do molecules interact with each other?","updated_at":1791531035,"url":"https://www.ch.ic.ac.uk/rzepa/blog/?p=221","version":"v1"},{"authors":[{"affiliation":[{"name":"Imperial College London, Chemistry"}],"contributor_roles":[],"family":"Rzepa","given":"Henry","url":"https://orcid.org/0000-0002-8635-8390"}],"blog":{"authors":[{"name":"Henry Rzepa","url":"https://orcid.org/0000-0002-8635-8390"}],"community_id":"8fb94c86-e95f-41cf-aac2-a2877ffc1b5f","created":1693094400,"current_feed_url":null,"description":"Chemistry with a twist","doi":"https://doi.org/10.59350/rzepa","favicon":"https://rogue-scholar.org/api/communities/8fb94c86-e95f-41cf-aac2-a2877ffc1b5f/logo","feed_format":"application/atom+xml","feed_url":"https://www.ch.ic.ac.uk/rzepa/blog/?feed=atom","filter":null,"generator":"WordPress","home_page_url":"https://www.ch.ic.ac.uk/rzepa/blog","issn":null,"language":"eng","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"rzepa","status":"active","subfield":"1606","title":"Henry Rzepa's Blog","updated":1791459350,"use_api":true},"blog_name":"Henry Rzepa's Blog","blog_slug":"rzepa","content_html":"
\n

The diagram below summarizes an interesting result recently reported by Hanson and co-workers.[1] At ~neutral pH, compound 13 hydrolyses with a half life of 21 minutes, whereas 14 takes 840 minutes. Understanding this difference in reactivity may allow us to understand why some enzymes can catalyze the hydrolysis of peptides with an acceleration of up to twelve orders of magnitude.

\n

\n
\"Models

Models for peptide cleavage.

\n

The secret to understanding this behaviour lies in a technique known as conformational analysis, for which Derek Barton was awarded a Nobel prize. Indeed, the very molecules for which he first developed his technique were the decalins, of which molecule \u00a013 is an example of a cis-decalin and 14 a trans-decalin. Barton’s insight was to recognize that both types of ring prefer to exist in chair conformations rather than the alternative boat shape.

\n

The technique pioneered by Barton for estimating the energies of these various conformations is called Molecular Mechanics, and can be used to explain the difference in reactivity. Considering first molecule 13, one can calculate its molecular mechanics energy for two conformations, differing in whether the N-alkyl sidechain is equatorial (left) or axial (right).

\n

\"Cis

Cis amide. Click for Equatorial 3D.

The equatorial form (green box) comes out about 5 kcal/mol lower in energy than the axial (red box). One can also calculate the energy of the product, which arises from the OH attacking the carbon of the amide (dashed lines), evicting ammonia, and forming a cyclic lactone. Here, the most stable product (by ~10 kcal/mol) is again that resulting from the green bond forming. From the simple relationship \u0394G = -RT Ln K (where K describes the position of the equatorial/axial equilibrium), one can conclude that the ratio equatorial/axialis ~4000, i.e. the favoured reaction arises from the most abundant reactant.

\n

\"Trans

Trans amide. Click for 3D.

With the trans amide, the equatorial conformation (green box) is around 3 kcal/mol lower than the axial (red box), but now the most stable lactone product (by ~ 3 kcal/mol) arises (green bond) from the less stableaxial reactant. For reaction to occur, the equatorial reactant has to first isomerise to the axial, which imposes a ~3 kcal/mol penalty on the reaction. This is enough to slow the rate of the reaction significantly compared to the un-penalised cis-decalin reaction.

\n

 

\n

References

\n
  1. N.M. Fernandes, F. Fache, M. Rosen, P. Nguyen, and D.E. Hansen, \"Rapid Cleavage of Unactivated, Unstrained Amide Bonds at Neutral pH\", The Journal of Organic Chemistry, vol. 73, pp. 6413-6416, 2008. https://doi.org/10.1021/jo800706y\n\n
    2. \n
\n\n
","doi":"https://doi.org/10.59350/4p6v8-49h60","guid":"http://www.ch.ic.ac.uk/rzepa/blog/?p=248","language":"en","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1239494400,"reference":[{"id":"https://doi.org/10.1021/jo800706y","unstructured":"Fernandes, N. M., Fache, F., Rosen, M., Nguyen, P.-L., & Hansen, D. E. (2008). Rapid Cleavage of Unactivated, Unstrained Amide Bonds at Neutral pH. The Journal of Organic Chemistry, 73(16), 6413\u20136416."}],"rid":"rz38v-f8c90","summary":"The diagram below summarizes an interesting result recently reported by Hanson and co-workers. At ~neutral pH, compound 13 hydrolyses with a half life of 21 minutes, whereas 14 takes 840 minutes.","tags":["Interesting Chemistry","Chair","Conformational Analysis","Derek Barton","Energy"],"title":"Conformational analysis and enzyme activity: models for amide hydrolysis.","updated_at":1791531032,"url":"https://www.ch.ic.ac.uk/rzepa/blog/?p=248","version":"v1"},{"authors":[{"affiliation":[{"name":"Imperial College London, Chemistry"}],"contributor_roles":[],"family":"Rzepa","given":"Henry","url":"https://orcid.org/0000-0002-8635-8390"}],"blog":{"authors":[{"name":"Henry Rzepa","url":"https://orcid.org/0000-0002-8635-8390"}],"community_id":"8fb94c86-e95f-41cf-aac2-a2877ffc1b5f","created":1693094400,"current_feed_url":null,"description":"Chemistry with a twist","doi":"https://doi.org/10.59350/rzepa","favicon":"https://rogue-scholar.org/api/communities/8fb94c86-e95f-41cf-aac2-a2877ffc1b5f/logo","feed_format":"application/atom+xml","feed_url":"https://www.ch.ic.ac.uk/rzepa/blog/?feed=atom","filter":null,"generator":"WordPress","home_page_url":"https://www.ch.ic.ac.uk/rzepa/blog","issn":null,"language":"eng","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"rzepa","status":"active","subfield":"1606","title":"Henry Rzepa's Blog","updated":1791459350,"use_api":true},"blog_name":"Henry Rzepa's Blog","blog_slug":"rzepa","content_html":"
\n

In 1988, Wilke[1] reported molecule 1

\n

\"A

A 24-annulene. Click for 3D.


\nIt was a highly unexpected outcome of a nickel-catalyzed reaction and was described as a 24-annulene with an unusual 3D shape. Little attention has been paid to this molecule since its original report, but the focus has now returned! The reason is that a 24- annulene belongs formally to a class of molecule with 4n (n=6) \u03c0-electrons, and which makes it antiaromatic according to the (extended) H\u00fcckel rule. This is a select class of molecule, of which the first two members are cyclobutadiene and cyclo-octatetraene. The first of these is exceptionally reactive and unstable and is the archetypal anti-aromatic molecule. The second is not actually unstable, but it is reactive and conventional wisdom has it that it avoids the undesirable antiaromaticity by adopting a highly non-planar tub shape and hence instead adopts reactive non-aromaticity. Both these examples have localized double bonds, a great contrast with the molecule which sandwiches them, cyclo-hexatriene (i.e. benzene). The reason for the resurgent interest is that a number of crystalline, apparently stable, antiaromatic molecules have recently been discovered, and ostensibly, molecule 1 belongs to this select class!

\n

\n

So is 1 actually anti-aromatic? Let us look at some of the ways in which this might be estimated.

\n
    \n
  1. One can inspect the bond lengths, measured from X-ray analysis. The longest is 1.463\u00c5, labelled a above, and it corresponds to a single bond (value from the crystal structure).
    2. \n
  2. If the molecule had a bond alternating structure, the adjacent bonds would be expected to be much shorter, in the region of 1.32\u00c5. In fact, they are rather longer, at 1.37\u00c5. Indeed, in the cycloheptatriene part of the molecule, the alternation is much less than one might expect of an anti-aromatic molecule, oscillating between 1.37 and 1.43\u00c5.
    3. \n
  3. One can also inspect aromaticity via a variety of magnetic indices. The simplest of these is the NICS probe. Placed at a ring centroid, a negative value of this index of around -10ppm indicates aromaticity (this is the value for benzene), whilst a strongly positive value (of up to +20 ppm) indicates anti-aromaticity. Molecule 1 has two potential centroids, one placed at the absolute centre of the system, and one placed at the centroid of the ~6-membered ring completed using bond b (in reality, the centroids were computed from the positions of ring critical points obtained from an AIM analysis). The NICS values at these two positions are both ~-4.4 ppm (See DOI: 10042/to-2156 for details of the calculation). These values does not indicate antiaromaticity! They could even be described as mildly aromatic. So what is going on?
    4. \n
  4. What about the chemical shifts of the other protons? All the hydrogens attached to sp2 carbons are predicted to resonate at around 6.7ppm (unfortunately Wilke does not report the experimental spectrum), which is typical of an aromatic system (anti-aromatic systems have high upfield shifts for such protons, at around 2ppm or even -2 ppm, see [2] for examples). The two protons of the methylene bridges are also quite different; 2.9 and 0.8 ppm. The latter is the proton endo to the cycloheptatrienyl ring, and is typical of a proton placed in the anisotropic magnetic shielding region of e.g. benzene. Thus the cycloheptatrienyl ring is itself behaving as if it were aromatic, whereas the overarching 24-annulene ring is certainly not behaving as if it were antiaromatic.
    5. \n
\n

One possible explanation involves a concept known as homoaromaticity. The bond marked as b could be regarded as completing the 6\u03c0-electron local aromaticity of that ring (it would be formally considered as a 1\u03c0-electron bond, with no underlying \u03c3-framework, see [3] for discussion). So has the case been made for 1 being the first clear cut example of a neutral homoaromatic molecule, containing no less than four rings exhibiting this type of aromaticity?

\n

There is one further concept that can be introduced. Clar (for a discussion, see DOI: [4] proposed that benzenoid 6\u03c0-electron local aromaticity is preferred to less local or more extended cyclic conjugations, if the two compete. Many examples in a type of compound known as polybenzenoid aromatics are known where the most favourable resonance structure is that which maximises the number of Clar rings. More recently, quite a few ostensibly antiaromatic molecules have been shown to attenuate this unfavourable effect by forming instead groups of aromatic Clar islands containing delocalized benzene like rings (discussion of this point can be found at [5]. In molecule 1, we could have a new phenomenon; a homoClar ring, formed to avoid antiaromaticity.

\n

For further discussion, see the comment posted to Steve Bachrach’s blog.

\n

References

\n
  1. G. Wilke, \"Contributions to Organo\u2010Nickel Chemistry\", Angewandte Chemie International Edition in English, vol. 27, pp. 185-206, 1988. https://doi.org/10.1002/anie.198801851\n\n
    2. \n
  2. H.S. Rzepa, \"Lemniscular Hexaphyrins as Examples of Aromatic and Antiaromatic Double-Twist M\u00f6bius Molecules\", Organic Letters, vol. 10, pp. 949-952, 2008. https://doi.org/10.1021/ol703129z\n\n
    3. \n
  3. https://doi.org/\n\n
    4. \n
  4. A.T. Balaban, P.V.R. Schleyer, and H.S. Rzepa, \"Crocker, Not Armit and Robinson, Begat the Six Aromatic Electrons\", Chemical Reviews, vol. 105, pp. 3436-3447, 2005. https://doi.org/10.1021/cr0300946\n\n
    5. \n
  5. C.S.M. Allan, and H.S. Rzepa, \"A computational investigation of the structure of polythiocyanogen\", Dalton Trans., pp. 6925-6932, 2008. https://doi.org/10.1039/b810147g\n\n
    6. \n
\n\n
","doi":"https://doi.org/10.59350/wnt2x-q6k53","guid":"http://www.ch.ic.ac.uk/rzepa/blog/?p=275","image":"https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2009/04/gaytab.jpg","language":"en","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1239580800,"reference":[{"id":"https://doi.org/10.1002/anie.198801851","unstructured":"Wilke, G. (1988). Contributions to Organo\u2010Nickel Chemistry. Angewandte Chemie International Edition in English, 27(1), 185\u2013206."},{"id":"https://doi.org/10.1021/ol703129z","unstructured":"Rzepa, H. S. (2008). Lemniscular Hexaphyrins as Examples of Aromatic and Antiaromatic Double-Twist M\u00f6bius Molecules. Organic Letters, 10(5), 949\u2013952."},{"id":"https://doi.org/"},{"id":"https://doi.org/10.1021/cr0300946","unstructured":"Balaban, A. T., Schleyer, P. v R., & Rzepa, H. S. (2005). Crocker, Not Armit and Robinson, Begat the Six Aromatic Electrons. Chemical Reviews, 105(10), 3436\u20133447."},{"id":"https://doi.org/10.1039/b810147g","unstructured":"Allan, C. S. M., & Rzepa, H. S. (2008). A computational investigation of the structure of polythiocyanogen. Dalton Trans., (48), 6925\u20136932."}],"rid":"s8829-gfh38","summary":"In 1988, Wilke[1] reported molecule 1 A 24-annulene. Click for 3D. It was a highly unexpected outcome of a nickel-catalyzed reaction and was described as a 24-annulene with an unusual 3D shape. Little attention has been paid to this molecule since its original report, but the focus has now returned!","tags":["Interesting Chemistry","Anti-aromatic Systems","Chemical Shifts","Clar Islands","Steve Bachrach"],"title":"A molecule with an identity crisis: Aromatic or anti-aromatic?","updated_at":1791531030,"url":"https://www.ch.ic.ac.uk/rzepa/blog/?p=275","version":"v1"},{"authors":[{"affiliation":[{"name":"Imperial College London, Chemistry"}],"contributor_roles":[],"family":"Rzepa","given":"Henry","url":"https://orcid.org/0000-0002-8635-8390"}],"blog":{"authors":[{"name":"Henry Rzepa","url":"https://orcid.org/0000-0002-8635-8390"}],"community_id":"8fb94c86-e95f-41cf-aac2-a2877ffc1b5f","created":1693094400,"current_feed_url":null,"description":"Chemistry with a twist","doi":"https://doi.org/10.59350/rzepa","favicon":"https://rogue-scholar.org/api/communities/8fb94c86-e95f-41cf-aac2-a2877ffc1b5f/logo","feed_format":"application/atom+xml","feed_url":"https://www.ch.ic.ac.uk/rzepa/blog/?feed=atom","filter":null,"generator":"WordPress","home_page_url":"https://www.ch.ic.ac.uk/rzepa/blog","issn":null,"language":"eng","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"rzepa","status":"active","subfield":"1606","title":"Henry Rzepa's Blog","updated":1791459350,"use_api":true},"blog_name":"Henry Rzepa's Blog","blog_slug":"rzepa","content_html":"
\n

Much like climbing Mt. Everest because its there, \u00a0some hypothetical molecules are just too tantalizing for chemists to resist attempting a synthesis. Thus in 1964, Edgar Heilbronner \u00a0speculated on whether a conjugated annulene ring might be twistable into a \u00a0M\u00f6bius strip. It was essentially a fun thing to try to do, rather than the effort being based on some anticipated \u00a0(and useful) property it might have. If you read the original article (rumour has it the idea arose during a lunchtime conversation, and the manuscript was completed by the next day), you will notice one aspect of these molecules that is curious by its absence. There is no mention[1] that such M\u00f6bius systems will be chiral. By their nature, they have only axes of symmetry, and no planes of symmetry, and such molecules therefore cannot be superimposed upon their mirror image; as is required of a chiral system (for a discussion of the origins and etymology of the term, see[2]).

\n

\n

\"The

The 16-annulene synthesized by Herges and his team. Click for 3D.

Heilbronner’s little vignette had little overt effect on the synthetic community until around 2003, when Rainer Herges announced that a crystalline annulene following this recipe had been rationally synthesized [3]. This time, the chemical community really sat up and took notice. The synthesis was hailed as a major achievement, ranking (chemically) as similar to climbing Everest. But if you read Herges’ article carefully, yet again you will note the absence of any discussion of the chirality of their molecule. Their synthesis was of course racemic, in other words an equal proportion of both enantiomers was made. Indeed, it is not obvious how a non-racemic synthesis could be carried out, although resolution of the product might be an easier task. So in the absence of any pure enantiomer of this molecule, can one speculate on its chiral properties? One obvious such property is the optical rotation, and in particular the [\u03b1]D value in chloroform. Most optically pure molecules with molecular weights of < 500 Daltons \u00a0tend to have rotations also < 500\u00b0. Few molecules have values > 1000\u00b0. Now it should be said at the outset that a molecule with a large optical rotation is not more chiral than a molecule with a smaller value; indeed it seems generally agreed that the question “how chiral is this molecule” is either fairly, or even completely meaningless. But it\u00a0seems a useful task\u00a0of having a value to hand which is at least approximately accurate, so that some idea of whether any attempted resolution of the enantiomers has produced optically pure product or not. Fortunately, in the last decade or so, computing a value for [\u03b1]D has been entirely viable using the standard programs (see\u00a0[4] and\u00a0[5] for a discussion).\u00a0This is also useful for two reasons:

\n

 

\n
    \n
  1. If the magnitude of the rotation is > 100\u00b0, then the sign of this rotation can be very reliably matched to either enantiomer. This allows the absolute configuration to be assigned with a lot of confidence, and probably much more easily than trying to do it by other methods.
    2. \n
  2. The magnitude itself can be reliably predicted to within 10% of the true value if the molecule is conformationally rigid. However, if it has any rotatable groups (and that even includes e.g. OH groups), then the result can be enormously sensitive to that conformation (or Boltzmann mixture of conformations). Put the other way, calculating the optical rotation could be regarded as a very sensitive way of determining conformations!
    3. \n
\n

So what of the 16-annulene synthesized by Herges and co-workers. Well at the B3LYP/6-311G(2df,2pd) and SCRF(CPCM,solvent=chloroform) level of theory (which is reasonably accurate, although one can do better of course), the enantiomer shown by clicking on the graphic above is predicted to have a rotation of -1355\u00b0 (for the digital repository entry for the calculation, see 10042/to-2176). That is indeed a large value for such a relatively small molecule, and is probably more reliable because of the lack of conformational ambiguity. Well, you saw the prediction here! Anyone up for testing it experimentally?

\n

References

\n
  1. E. Heilbronner, \"H\u0171ckel molecular orbitals of M\u0151bius-type conformations of annulenes\", Tetrahedron Letters, vol. 5, pp. 1923-1928, 1964. https://doi.org/10.1016/s0040-4039(01)89474-0\n\n
    2. \n
  2. R. Bentley, \"Chiral: A confusing etymology\", Chirality, vol. 22, pp. 1-2, 2009. https://doi.org/10.1002/chir.20699\n\n
    3. \n
  3. D. Ajami, O. Oeckler, A. Simon, and R. Herges, \"Synthesis of a M\u00f6bius aromatic hydrocarbon\", Nature, vol. 426, pp. 819-821, 2003. https://doi.org/10.1038/nature02224\n\n
    4. \n
  4. P.J. Stephens, J. Pan, F.J. Devlin, M. Urbanov\u00e1, O. Jul\u00ednek, and J. H\u00e1j\u00ed\u010dek, \"Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism, and optical rotation: The iso\u2010schizozygane alkaloids isoschizogaline and isoschizogamine\", Chirality, vol. 20, pp. 454-470, 2007. https://doi.org/10.1002/chir.20466\n\n
    5. \n
  5. B. Mennucci, M. Claps, A. Evidente, and C. Rosini, \"Absolute Configuration of Natural Cyclohexene Oxides by Time Dependent Density Functional Theory Calculation of the Optical Rotation:\u2009 The Absolute Configuration of (\u2212)-Sphaeropsidone and (\u2212)-Episphaeropsidone Revised\", The Journal of Organic Chemistry, vol. 72, pp. 6680-6691, 2007. https://doi.org/10.1021/jo070806i\n\n
    6. \n
\n\n
","doi":"https://doi.org/10.59350/gxa97-x1997","guid":"http://www.ch.ic.ac.uk/rzepa/blog/?p=363","image":"https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2009/04/herges.jpg","language":"en","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1240358400,"reference":[{"id":"https://doi.org/10.1016/s0040-4039(01)89474-0","unstructured":"Heilbronner, E. (1964). H\u0171ckel molecular orbitals of M\u0151bius-type conformations of annulenes. Tetrahedron Letters, 5(29), 1923\u20131928."},{"id":"https://doi.org/10.1002/chir.20699","unstructured":"Bentley, R. (2009). Chiral: A confusing etymology. Chirality, 22(1), 1\u20132."},{"id":"https://doi.org/10.1038/nature02224","unstructured":"Ajami, D., Oeckler, O., Simon, A., & Herges, R. (2003). Synthesis of a M\u00f6bius aromatic hydrocarbon. Nature, 426(6968), 819\u2013821."},{"id":"https://doi.org/10.1002/chir.20466","unstructured":"Stephens, P. J., Pan, J., Devlin, F. J., Urbanov\u00e1, M., Jul\u00ednek, O., & H\u00e1j\u00ed\u010dek, J. (2007). Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism, and optical rotation: The iso\u2010schizozygane alkaloids isoschizogaline and isoschizogamine. Chirality, 20(3-4), 454\u2013470."},{"id":"https://doi.org/10.1021/jo070806i","unstructured":"Mennucci, B., Claps, M., Evidente, A., & Rosini, C. (2007). Absolute Configuration of Natural Cyclohexene Oxides by Time Dependent Density Functional Theory Calculation of the Optical Rotation: The Absolute Configuration of (\u2212)-Sphaeropsidone and (\u2212)-Episphaeropsidone Revised. The Journal of Organic Chemistry, 72(18), 6680\u20136691."}],"rid":"t4838-8ye66","summary":"Much like climbing Mt. Everest because its there, some hypothetical molecules are just too tantalizing for chemists to resist attempting a synthesis. Thus in 1964, Edgar Heilbronner speculated on whether a conjugated annulene ring might be twistable into a M\u00f6bius strip.","tags":["Interesting Chemistry","Chemical Community","Chiroptical","Edgar Heilbronner","Everest"],"title":"The chirality of M\u00f6bius annulenes","updated_at":1791531027,"url":"https://www.ch.ic.ac.uk/rzepa/blog/?p=363","version":"v1"},{"authors":[{"affiliation":[{"name":"Imperial College London, Chemistry"}],"contributor_roles":[],"family":"Rzepa","given":"Henry","url":"https://orcid.org/0000-0002-8635-8390"}],"blog":{"authors":[{"name":"Henry Rzepa","url":"https://orcid.org/0000-0002-8635-8390"}],"community_id":"8fb94c86-e95f-41cf-aac2-a2877ffc1b5f","created":1693094400,"current_feed_url":null,"description":"Chemistry with a twist","doi":"https://doi.org/10.59350/rzepa","favicon":"https://rogue-scholar.org/api/communities/8fb94c86-e95f-41cf-aac2-a2877ffc1b5f/logo","feed_format":"application/atom+xml","feed_url":"https://www.ch.ic.ac.uk/rzepa/blog/?feed=atom","filter":null,"generator":"WordPress","home_page_url":"https://www.ch.ic.ac.uk/rzepa/blog","issn":null,"language":"eng","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"rzepa","status":"active","subfield":"1606","title":"Henry Rzepa's Blog","updated":1791459350,"use_api":true},"blog_name":"Henry Rzepa's Blog","blog_slug":"rzepa","content_html":"
\n

In the previous post, \u00a0it was noted that \u00a0M\u00f6bius annulenes are intrinsically chiral, and should therefore in principle be capable of resolution into enantiomers. The synthesis of such an annulene by Herges and co-workers was a racemic one; no attempt was reported at any resolution into such enantiomers. Here theory can help, since calculating the optical rotation [\u03b1]D is nowadays a relatively reliable process for rigid molecules. The rotation (in \u00b0) calculated for that M\u00f6bius annulene was relatively large compared to that normally measured for most small molecules.

\n

\n

Recently, quite a number of cyclopolypyrroles, more commonly called phyrins, have been reported. The conventional number of pyrrole rings in many biological systems is of course four (chlorophyll, haemoglobin, etc), but these extended porphyrins can have anywhere between five and sixteen such rings comprising a larger macrocycle. For those with six-eight such rings, a commonly adopted geometric motif is found to be a figure-eight, or more properly a lemniscular one. Such shapes have recently (10.1021/ol703129z) been recognized as also being M\u00f6bius systems, albeit this time with two half twists in the \u03c0-electron cycle rather than just the single twist synthesized by Herges. As such, they also follow a simple electronic selection rule, being aromatic if 4n+2 \u03c0-electrons circulate around the ring.

\n

One such molecule is shown below[1], albeit with four of the pyrroles replaced by a thiophene ring.

\n

\"A

A 34-Octaphyrin. Click for 3D.

Just as with the Herges syntheses, most of these phyrins are also made as racemates. There appears to be only one report of such octaphyrin actually being separated into enantiomers (10.1002/(SICI)1521-3773(19991216)38:24<3650::AID-ANIE3650>3.0.CO;2-F) but no optical rotation could be measured due to its intense colour (in other words, so much light is absorbed by the system that too little remains to measure its rotation). So no-one knows what the magnitudes of the optical rotation values for these figure-eight or lemniscular molecules actually are.

\n

Here again, theory can come to the rescue. The octaphyrin shown above for example (simplified such that Ar=H), [\u03b1]D has the stupendous value of -25517\u00b0 (See 10042/to-2185). Values above 10,000 are common for this type of molecule! So these relatively small and simple class of molecules are currently easily the record holders for the size of their optical rotations OK, the latter are merely predictions, but it certainly should serve as an encouragement for experimental measurements of this property.

\n

Oh, by the way, if you click on the graphic above, you will get to see a molecular orbital calculated for the molecule. It is the most stable of the \u03c0-type of MOs, and shows the characteristic features of the lemniscate, namely the \u03c0-electrons take the form of a torus link[2].

\n

References

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  1. H. Rath, J. Sankar, V. PrabhuRaja, T.K. ChandrashekarPresent address: The D, B.S. Joshi, and R. Roy, \"Figure-eight aromatic core-modified octaphyrins with six meso links: syntheses and structural characterization\", Chemical Communications, pp. 3343, 2005. https://doi.org/10.1039/b502327k\n\n
    2. \n
  2. H.S. Rzepa, \"Wormholes in chemical space connecting torus knot and torus link \u03c0-electron density topologies\", Phys. Chem. Chem. Phys., vol. 11, pp. 1340-1345, 2009. https://doi.org/10.1039/b810301a\n\n
    3. \n
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","doi":"https://doi.org/10.59350/yjy20-vhh86","guid":"http://www.ch.ic.ac.uk/rzepa/blog/?p=399","image":"https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2009/04/qarfar.jpg","language":"en","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1240876800,"reference":[{"id":"https://doi.org/10.1039/b502327k","unstructured":"Rath, H., Sankar, J., PrabhuRaja, V., ChandrashekarPresent address: The D, T. K., Joshi, B. S., & Roy, R. (2005). Figure-eight aromatic core-modified octaphyrins with six meso links: syntheses and structural characterization. Chemical Communications, (26), 3343."},{"id":"https://doi.org/10.1039/b810301a","unstructured":"Rzepa, H. S. (2009). Wormholes in chemical space connecting torus knot and torus link \u03c0-electron density topologies. Phys. Chem. Chem. Phys., 11(9), 1340\u20131345."}],"rid":"7m3kx-jhd48","summary":"In the previous post, it was noted that M\u00f6bius annulenes are intrinsically chiral, and should therefore in principle be capable of resolution into enantiomers. The synthesis of such an annulene by Herges and co-workers was a racemic one; no attempt was reported at any resolution into such enantiomers.","tags":["Interesting Chemistry","Biological Systems","Chiroptical"],"title":"The Chirality of Lemniscular Octaphyrins","updated_at":1791531025,"url":"https://www.ch.ic.ac.uk/rzepa/blog/?p=399","version":"v1"},{"authors":[{"affiliation":[{"name":"Imperial College London, Chemistry"}],"contributor_roles":[],"family":"Rzepa","given":"Henry","url":"https://orcid.org/0000-0002-8635-8390"}],"blog":{"authors":[{"name":"Henry Rzepa","url":"https://orcid.org/0000-0002-8635-8390"}],"community_id":"8fb94c86-e95f-41cf-aac2-a2877ffc1b5f","created":1693094400,"current_feed_url":null,"description":"Chemistry with a twist","doi":"https://doi.org/10.59350/rzepa","favicon":"https://rogue-scholar.org/api/communities/8fb94c86-e95f-41cf-aac2-a2877ffc1b5f/logo","feed_format":"application/atom+xml","feed_url":"https://www.ch.ic.ac.uk/rzepa/blog/?feed=atom","filter":null,"generator":"WordPress","home_page_url":"https://www.ch.ic.ac.uk/rzepa/blog","issn":null,"language":"eng","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"rzepa","status":"active","subfield":"1606","title":"Henry Rzepa's Blog","updated":1791459350,"use_api":true},"blog_name":"Henry Rzepa's Blog","blog_slug":"rzepa","content_html":"
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One of the many clever things that clever people can do with the Web is harvest it, aggregate it, classify it etc. Its not just Google that does this sort of thing! Egon Willighagen is one of those clever people. He runs the Chemical blogspace which does all sorts of amazing things with blogs.

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He sent me a message recently, saying that unfortunately, he was not able to do any amazing things to my blog, since it was not failsafe any more. Apparently, deep down in the software he was using to harvest the details of my blog, an error along the lines of Bytes: 0xA0 0x0A 0x49 0x74 was causing grief. This is the sort of message that would make most people quake. In this instance, the excellent W3C comes to the rescue. By putting this blog feed into their RSS Validator , one can narrow down the error. It proved to be on a single line of an earlier blog posting. Remove this line, and all becomes well. In fact, if the line was displayed on a regular text editor, one eventually notices that the end of the line (which looks just like a space) might be the suspect. Remove just that one character, and the RSS Validator is (almost perfectly) happy. I hope that Egon will be too now!

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But the lesson of this little exercise is that a single character can still bring the whole edifice crashing down (or at least my entire blog). Single characters of course have been notorious in the past. One that springs to mind was a single (white) space, inserted by accident into a line of Fortran code. That space subverted the meaning of the code, which in fact was being used to control the navigation of a spacecraft on its way to Jupiter. Result? The probe missed Jupiter by quite a margin, and the entire cost of the mission was lost (around 1$billion!).

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It is also a lesson \u00a0in how an individual might operate within the \u00a0modern Web. \u00a0During the period \u00a01993 to around 2001, most of the content on the \u00a0Web was in the form of static \u00a0HTML pages. This was written either by hand, or using software tools to do so. \u00a0This was scary stuff for most people. Then along came two \u00a0social inventions; the Wiki and the \u00a0Blog. Each of these hid (most of) the scary \u00a0HTML from the user, and allowed pain-free (almost) creation of content. \u00a0As time passed, everyone became accustomed to using such tools, and they started to trust them implicitly to produce \u00a0valid HTML under the hood. In my case, \u00a0I trusted the Blog software (WordPress) to both not produce faulty \u00a0HTML, \u00a0or at least to detect it if it got in by accident. In this instant, it is more subtle, with an error in the character encoding. \u00a0But this is the lesson. \u00a0As the skills of olden time (i.e. writing native \u00a0HTML) are lost, we will be more and more at the mercy of the modern tools. \u00a0Will we even notice the errors, which might propagate out with our name attached? \u00a0Or will the software get even smarter and fix the errors before they cause problems? \u00a0Will humans become almost entirely redundant?

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","doi":"https://doi.org/10.59350/d9dd3-cg139","guid":"http://www.ch.ic.ac.uk/rzepa/blog/?p=679","language":"en","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1251676800,"rid":"seswv-ved25","summary":"One of the many clever things that clever people can do with the Web is harvest it, aggregate it, classify it etc. Its not just Google that does this sort of thing! Egon Willighagen is one of those clever people. He runs the Chemical blogspace which does all sorts of amazing things with blogs.","tags":["Chemical IT","Fortran","Google","HTML","Regular Text Editor"],"title":"The Fragile Web","updated_at":1791531023,"url":"https://www.ch.ic.ac.uk/rzepa/blog/?p=679","version":"v1"},{"authors":[{"contributor_roles":[],"family":"Julia Hoffmann","given":"Petra Mensing"}],"blog":{"authors":null,"community_id":"db0d8909-9e37-46d0-b16c-0551f575e86b","created":1749772800,"current_feed_url":null,"description":"Das Blog der TIB \u2013 Leibniz-Informationszentrum Technik und Naturwissenschaften und Universit\u00e4tsbibliothek","doi":"https://doi.org/10.65527/tib","favicon":"https://rogue-scholar.org/api/communities/db0d8909-9e37-46d0-b16c-0551f575e86b/logo","feed_format":"application/atom+xml","feed_url":"https://blog.tib.eu/feed/atom/","filter":null,"generator":"WordPress","home_page_url":"https://blog.tib.eu/","issn":null,"language":"deu","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.65527","relative_url":null,"secure":true,"slug":"tib","status":"active","subfield":"1802","title":"TIB-Blog","updated":1791530174,"use_api":true},"blog_name":"TIB-Blog","blog_slug":"tib","content_html":"

Open Science und geistiges Eigentum werden oft als Gegens\u00e4tze verstanden: hier der freie Zugang zu Wissen, dort Patente, Urheberrechte und andere Schutzrechte. F\u00fcr den Transfer von Forschung in die Praxis greift diese Gegen\u00fcberstellung jedoch zu kurz. Die entscheidende Frage ist vielmehr: Was sollte offen sein, was muss gesch\u00fctzt werden \u2013 und wann?

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Dieser Frage wurde auf der Innovations-Roadshow des Deutschen Patent- und Markenamtes (DPMA) am 8. September 2026 in Hannover an der TIB nachgegangen.

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\"Teilnehmende
Innovations-Roadshow des DPMA in Hannover
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Forschungsergebnisse sind mehr als wissenschaftliche Publikationen. Sie entstehen als Daten, Software, Modelle, Videos, Prototypen oder technische Erfindungen. Damit stellen sich zugleich Fragen nach Zug\u00e4nglichkeit, Nachnutzung, Urheberrecht und gewerblichem Rechtsschutz.

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Wer Forschung offen zug\u00e4nglich machen und Innovation erm\u00f6glichen will, muss deshalb beides zusammendenken: Offenheit und Schutz.

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Wissen erkennen \u2013 Innovation erm\u00f6glichen

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Eine wichtige Schnittstelle daf\u00fcr ist das Patentinformationszentrum (PIZ) Hannover an der TIB. Seit 1878 unterst\u00fctzt es dabei, technisches Wissen und Informationen \u00fcber Schutzrechte zug\u00e4nglich und nutzbar zu machen. Heute ist das PIZ das einzige Patentinformationszentrum in Niedersachsen und Kooperationspartner des Deutschen Patent- und Markenamts.

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Zu den kostenfreien Basisdiensten geh\u00f6ren Informationen und Fachliteratur zu Patenten und gewerblichen Schutzrechten, Unterst\u00fctzung bei Recherchen in Patent- und Schutzrechtsdatenbanken sowie Informationen zu nationalen und internationalen Schutzrechtsverfahren. Veranstaltungen und Sensibilisierungsangebote vermitteln zudem Grundlagen des gewerblichen Rechtsschutzes.

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Dabei versteht sich das PIZ Hannover als neutrale Lotsenstelle: Die kostenfreie Erfindererstberatung kann bei Bedarf zu IHK oder Patentanwaltschaft weiterf\u00fchren. F\u00fcr spezialisierte Recherchen, Analysen oder Patentstatistiken werden geeignete Anbieter und Einrichtungen vermittelt. Auch bei Fragen zu Verwertung, Schutzrechtsmanagement oder F\u00f6rderm\u00f6glichkeiten verweist das PIZ auf die jeweils zust\u00e4ndigen Stellen.

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So bietet das PIZ einen kostenfreien, neutralen und niedrigschwelligen Zugang zu Informationen und Orientierung im Netzwerk der Schutzrechts- und F\u00f6rderangebote.

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Patentrecherche als Br\u00fccke

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F\u00fcr Forschende beginnt der Mehrwert oft schon vor einer Patentanmeldung: Welche L\u00f6sungen gibt es bereits? Was wurde schon ver\u00f6ffentlicht? Welche Entwicklungen sind neu \u2013 und wo gibt es Ankn\u00fcpfungspunkte f\u00fcr die eigene Forschung?

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Eine Patentrecherche kann dabei auch helfen, Unternehmen, Forschungseinrichtungen oder andere Akteure zu identifizieren, die an \u00e4hnlichen Technologien arbeiten und als m\u00f6gliche Kooperationspartner infrage kommen.

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Patentinformationen k\u00f6nnen damit eine Br\u00fccke zwischen wissenschaftlicher Erkenntnis und technologischer Entwicklung bilden.

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Von der Publikation zur Patentinformation

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Ein Beispiel f\u00fcr diese Verbindung ist die Patentdatenbank Orbit Intelligence. Die Plattform kann aus wissenschaftlichen Texten technische Merkmale extrahieren und dazu passende Patentdokumente identifizieren. Lizenziert f\u00fcr Nutzende der TIB. DBIS \u2013 Orbit Intelligence

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So l\u00e4sst sich etwa pr\u00fcfen, in welchen Patenten bestimmte Komponenten, Verfahren oder technische Zusammenh\u00e4nge beschrieben sind. Orbit unterst\u00fctzt damit die Recherche und Analyse \u2013 ersetzt aber keine rechtliche Pr\u00fcfung von Neuheit oder erfinderischer T\u00e4tigkeit.

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F\u00fcr Forschende entsteht so eine praktische Br\u00fccke zwischen wissenschaftlicher Publikation und Patentinformation.

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\"Screenshot
Patentdatenbank Orbit Intelligence
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Vom Patent zum Prototyp

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Wie aus Patentinformation und Forschungsergebnissen konkreter Technologietransfer entstehen kann, zeigt das Beispiel von Bardia Akaberi der Firma Goldhoop.

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Ausgangspunkt war die Recherche nach dem Stand der Technik, auf die dann der Schutz der Erfindung als Gebrauchsmuster DE 20 2025 003 427 folgte. Doch der Transfer endete nicht mit dem Schutzrecht. Ein funktionierender Prototyp wurde umgesetzt und in einem Video dokumentiert. Denn ein Film sagt mehr als 1.000 Bilder: Die technische Idee wird anschaulich, verst\u00e4ndlich und f\u00fcr potenzielle Kooperations- und Transferpartner unmittelbar erlebbar.

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\u00dcber das TIB AV-Portal (https://doi.org/10.5446/73021) bleibt die Dokumentation dauerhaft auffindbar und zitierf\u00e4hig. Im TIB-Portal \u00a0k\u00f6nnen Patent, Video und wissenschaftliche Informationen miteinander verkn\u00fcpft werden.

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\"\"
Website des DPMA: Informationen zum Gebrauchsmuster DE 20 2025 003 427
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Sichtbarkeit schafft Transfer

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Ein Schutzrecht allein macht eine Erfindung noch nicht sichtbar. Erst wenn eine technische Entwicklung verst\u00e4ndlich, auffindbar und dauerhaft dokumentiert ist, kann daraus Interesse entstehen.

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Sichtbarkeit \u2192 Verst\u00e4ndnis \u2192 Interesse \u2192 Kontakt \u2192 Technologietransfer

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So wird aus gesch\u00fctztem Wissen ein anschlussf\u00e4higes Forschungsergebnis \u2013 und aus Forschung kann Innovation entstehen.

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Die TIB macht mit Ihren Services Digitale Dienste und Dienstleistungen der TIB \u00a0Wissen dauerhaft sichtbar, recherchierbar und transferf\u00e4hig. Das PIZ Hannover an der TIB unterst\u00fctzt Sie bei den gewerblichen Schutzrechten. \u00a0So entsteht eine Br\u00fccke zwischen Forschung, Schutz und Innovation. Sprechen Sie uns gerne an!

","doi":"https://doi.org/10.65527/hbjbb-28825","guid":"https://blog.tib.eu/?p=33999","image":"https://blog.tib.eu/wp-content/uploads/2026/10/2026-dpma.png","language":"de","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1791504000,"rid":"f73k7-csb39","summary":"Open Science und geistiges Eigentum werden oft als Gegens\u00e4tze verstanden: hier der freie Zugang zu Wissen, dort Patente, Urheberrechte und andere Schutzrechte. F\u00fcr den Transfer von Forschung in die Praxis greift diese Gegen\u00fcberstellung zu kurz. Die entscheidenden Fragen sind vielmehr: Was sollte offen sein, was muss gesch\u00fctzt werden \u2013 und wann?","tags":["SERVICES","Lizenz:CC-BY-4.0-INT","Patentschriften","Patentsuche","DPMA"],"title":"Offen forschen, gezielt sch\u00fctzen","updated_at":1791531015,"url":"https://blog.tib.eu/2026/10/09/offen-forschen-gezielt-schuetzen/","version":"v1"},{"authors":[{"contributor_roles":[],"name":"Pensoft Editorial Team"}],"blog":{"authors":null,"community_id":"1e54953c-587a-4743-89af-ebd2cb45660c","created":1789516800,"current_feed_url":null,"description":null,"doi":"https://doi.org/10.59350/pensoft","favicon":"https://rogue-scholar.org/api/communities/1e54953c-587a-4743-89af-ebd2cb45660c/logo","feed_format":"application/atom+xml","feed_url":"https://blog.pensoft.net/feed/atom/","filter":null,"generator":"WordPress","home_page_url":"https://blog.pensoft.net/","issn":null,"language":"eng","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"pensoft","status":"active","subfield":"2303","title":"Pensoft Blog","updated":1791449484,"use_api":true},"blog_name":"Pensoft Blog","blog_slug":"pensoft","content_html":"
Tweet
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Between the 21st and the 25th of September 2026, the ANERIS project, joined the EGI2026 Conference in Ghent, Belgium, as an exhibitor and conference partner.

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\"Group
Group photo provided by EGI Foundation
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Every year, the EGI Conference brings together digital and research infrastructure providers, data scientists and innovators to advance data-intensive science. Organised by the EGI Foundation in collaboration with partners from the EGI Federation, this year’s edition took place at the Bijloke, a former hospital site turned arts and knowledge campus on the banks of the river Lys. The five-day programme covered topics ranging from AI for European science and the European Open Science Cloud (EOSC) to federated compute and data infrastructures for research.

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For ANERIS, the conference was a natural fit as the EGI Foundation is one of the project’s 25 partners, and the project’s vision of faster, more reliable and accessible marine life data depends directly on the kind of digital infrastructure discussed in Ghent.

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\"A
ANERIS booth at EGI2026 in Ghent.
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During the opening ceremony, all exhibitors were invited to present their projects and initiatives to the audience in short pitches. Pensoft’s Communication Officer Bella Dimitrova used the opportunity to introduce ANERIS and its concept of Operational Marine Biology. Many attendees later came by the booth specifically to learn more about the project.

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\"ANERIS
ANERIS materials.
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The ANERIS booth welcomed a steady stream of visitors. Although most participants came from engineering and computing backgrounds, the project’s scientific illustrations and sticker sheets quickly became a highlight of the exhibition. The marine species featured on the stickers are among the most frequently observed and photographed during ANERIS citizen science campaigns. This made them a natural starting point for conversations about how volunteers, researchers and new technologies work together to monitor coastal biodiversity. Visitors also showed strong interest in the project’s newly produced case study factsheets and infographics, which made their print debut at the conference.

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At the booth, attendees could also learn more about Pensoft’s expertise and experience as a scientific publisher through a selection of journals aligned with the conference themes. They could also find out about Pensoft’s role as an active consortium member in the COAST-SCAPES, B-Cubed and Biodiversity Meets Data projects.\u00a0\u00a0\u00a0

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View this post on Instagram
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Funded by the European Union’s Horizon Europe programme and coordinated by the Institute of Marine Sciences (ICM-CSIC), ANERIS brings together 25 partners from 13 countries. Over four years, the consortium has developed 11 technologies for marine life sensing and monitoring. They cover AI-assisted imaging of plankton and macrofauna, genomic and eDNA approaches and citizen science observatories such as MINKA.

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As the project nears its end in December 2026, the focus is on making these tools usable beyond the project’s lifetime. This includes integrating them into European research infrastructures, which is why conversations with the EGI community were especially valuable. Combining large-scale imaging data, AI-based identification and citizen observations requires reliable storage, compute and data services. These are exactly the services EGI2026 participants build and operate.

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The project’s results will be further showcased at the ANERIS Final Workshop \"The future of marine monitoring – imaging, AI, and research infrastructures\" on the 16th of November 2026. The hybrid event will be hosted by VLIZ in Oostende, Belgium. Through real-world case studies, partners will present tools including AI-driven underwater image restoration, automated organism identification platforms and integrated citizen science observatories. Shortly after, ANERIS will also take part in the 7th World Conference on Marine Biodiversity in Bruges.

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The full plenary recordings and the detailed programme are available on the conference's official website. 

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Tweet
","doi":"https://doi.org/10.59350/5xfec-1f738","guid":"https://blog.pensoft.net/?p=21094","image":"https://blog.pensoft.net/wp-content/uploads/2026/10/download-1.png","language":"en","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1791417600,"rid":"ckddc-f5851","summary":"Tweet Between the 21st and the 25th of September 2026, the ANERIS project, joined the EGI2026 Conference in Ghent, Belgium, as an exhibitor and conference partner. Every year, the EGI Conference brings together digital and research infrastructure providers, data scientists and innovators to advance data-intensive science.","tags":["ANERIS","Biodiversity Data Journal","Estuarine Management And Technologies","Nature Conservation","One Ecosystem"],"title":"ANERIS at EGI2026: Bringing Operational Marine Biology to Europe Digital Research Infrastructure Community","updated_at":1791531011,"url":"https://blog.pensoft.net/2026/10/08/aneris-at-egi2026-bringing-operational-marine-biology-to-europe-digital-research-infrastructure-community/","version":"v1"},{"authors":[{"affiliation":[{"name":"Freie Universit\u00e4t Berlin, Open Research Office Berlin"}],"contributor_roles":[],"family":"Duine","given":"Maaike","url":"https://orcid.org/0000-0003-3412-7192"}],"blog":{"authors":null,"community_id":"52aefd81-f405-4349-b080-754395a5d8b2","created":1694476800,"current_feed_url":null,"description":null,"doi":"https://doi.org/10.59350/oaberlin","favicon":"https://rogue-scholar.org/api/communities/52aefd81-f405-4349-b080-754395a5d8b2/logo","feed_format":"application/atom+xml","feed_url":"https://blogs.fu-berlin.de/open-research-berlin/feed/atom/","filter":null,"generator":"WordPress","home_page_url":"https://blogs.fu-berlin.de/open-research-berlin","issn":null,"language":"deu","license":"https://creativecommons.org/licenses/by/4.0/legalcode","prefix":"10.59350","relative_url":null,"secure":true,"slug":"oaberlin","status":"active","subfield":"1802","title":"Open Research Blog Berlin","updated":1791460426,"use_api":true},"blog_name":"Open Research Blog Berlin","blog_slug":"oaberlin","content_html":"

Orte und Tools f\u00fcr digitales, nicht-kommerzielles Publizieren

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Faires, wissenschaftsgeleitetes Open-Access-Publizieren gewinnt zunehmend an Bedeutung, nicht zuletzt durch die Priorisierungsagenda der BUA-Einrichtungen zur Umsetzung des Open-Science-Leitbilds und das Positionspapier zu Open Research der Berliner Landesinitiative. Doch welche Alternativen zu etablierten, oft kommerziellen Publikationswegen gibt es eigentlich, und wie funktionieren sie?

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In diesem einst\u00fcndigen Lunch Meeting stellen wir Ihnen ausgew\u00e4hlte Orte und Tools f\u00fcr digitales Publizieren vor, von fachspezifischen Verlagen wie SciPost oder Open Library of Humanities bis hin zu neuen Publishing-Tools wie Octopus und ResearchEquals. Ein Praxisbericht von Forschenden erg\u00e4nzt die Vorstellung der Publishing-Tools. Dar\u00fcber hinaus geben wir Einblick in die Angebote von Berlin Universities Publishing. Im Anschluss bleibt ausreichend Zeit f\u00fcr Fragen und Diskussion.

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Das Meeting findet im Rahmen der internationalen Open Access Week statt und richtet sich an alle Forschenden, die mehr \u00fcber faire und offene Publikationsm\u00f6glichkeiten erfahren m\u00f6chten. Das Thema der diesj\u00e4hrigen Open Access Week lautet \"The Cost of Knowledge\": Entsprechend nehmen wir das Motto zum Anlass, um Alternativen zu kommerziell ausgerichteten Publikationsm\u00f6glichkeiten vorzustellen.

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Offen und fair Publizieren: Orte und Tools f\u00fcr digitales, nicht-kommerzielles Publizieren\n-Wann: Montag, 19.10.2026, 13:00-14:00 Uhr\n-Wo: Online\n-Registrierung: Anmeldung per Webex\n
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Agenda:

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13:00-13:05

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13:05-13:40

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13:40-14:00

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Organisiert von:

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","doi":"https://doi.org/10.59350/xcjqw-q0t82","guid":"https://blogs.fu-berlin.de/open-research-berlin/?p=4343","language":"de","license":"https://creativecommons.org/licenses/by/4.0/legalcode","published_at":1789603200,"rid":"99595-v5p57","summary":"Orte und Tools f\u00fcr digitales, nicht-kommerzielles Publizieren Faires, wissenschaftsgeleitetes Open-Access-Publizieren gewinnt zunehmend an Bedeutung, nicht zuletzt durch die Priorisierungsagenda der BUA-Einrichtungen zur Umsetzung des Open-Science-Leitbilds und das Positionspapier zu Open Research der Berliner Landesinitiative.","tags":["Allgemein","Aktuelles","Berlin","Bibliotheken","Open Access"],"title":"Online Lunch Meeting: Offen und fair Publizieren","updated_at":1791531008,"url":"https://blogs.fu-berlin.de/open-research-berlin/2026/09/17/online-lunch-meeting-offen-und-fair-publizieren/","version":"v1"}],"out_of":57766,"page":1,"per_page":10,"total-results":57766}