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1579 Publications visible to you, out of a total of 1579

Abstract

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Authors: Mark-Christoph Müller, Michael Strube

Date Published: 2018

Publication Type: InProceedings

Abstract

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Authors: Nafise Sadat Moosavi, Michael Strube

Date Published: 2018

Publication Type: InProceedings

Abstract

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Authors: Ivan Sekulić, Matej Gjurković, Jan Šnajder

Date Published: 2018

Publication Type: InProceedings

Abstract

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Authors: Julia Suter, Michael Strube

Date Published: 2018

Publication Type: InProceedings

Abstract

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Authors: Markus Zopf, Teresa Botschen, Tobias Falke, Benjamin Heinzerling, Ana Marasovic, Todor Mihaylov, Avinesh P.V.S., Eneldo Loza Mencía, Johannes Fürnkranz, Anette Frank

Date Published: 2018

Publication Type: InProceedings

Abstract

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Authors: Mark Alfano, Dirk Hovy, Margaret Mitchell, Michael Strube

Date Published: 2018

Publication Type: Proceedings

Abstract (Expand)

Non-covalent interactions between neutral, sterically hindered organic molecules generally involve a strong stabilizing contribution from dispersion forces that in many systems turns the ‘steric repulsion’ into a ‘steric attraction’. In addition to London dispersion, such systems benefit from electrostatic stabilization, which arises from a short-range effect of charge penetration and gets bigger with increasing steric bulk. In the present work, we quantify this contribution for a diverse set of molecular cores, ranging from unsubstituted benzene and cyclohexane to their derivatives carrying tert-butyl, phenyl, cyclohexyl and adamantyl substituents. While the importance of electrostatic interactions in the dimers of sp2-rich (e.g., π-conjugated) cores is well appreciated, less polarizable assemblies of sp3-rich systems with multiple short-range CH···HC contacts between the bulky cyclohexyl and adamantyl moieties are also significantly influenced by electrostatics. Charge penetration is drastically larger in absolute terms for the sp2-rich cores, but still has a non-negligible effect on the sp3-rich dimers, investigated herein, both in terms of their energetics and equilibrium interaction distances. These results emphasize the importance of this electrostatic effect, which has so far been less recognized in aliphatic systems compared to London dispersion, and are therefore likely to have implications for the development of force fields and methods for crystal structure prediction.

Authors: Ganna Gryn’ova, Clémence Corminboeuf

Date Published: 2018

Publication Type: Journal

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