Orbital‐Free Quantum Crystallographic View on Noncovalent Bonding: Insights into Hydrogen Bonds, π∙∙∙π and Reverse Electron Lone Pairs∙∙∙π Interactions

Shteingolts, S.A.; Stash, A.I.; Tsirelson, V.G.; Fayzullin, R.R.

Статья опубликована в высокорейтинговом журнале

Информация о цитировании статьи получена из Web of Science, Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 17 июня 2021 г.

Авторы: Shteingolts Sergey A., Stash Adam I., Tsirelson Vladimir G., Fayzullin Robert R.
Журнал: Chemistry - A European Journal
Год издания: 2021
Издательство: John Wiley & Sons Ltd.
Местоположение издательства: United Kingdom
Номер статьи: chem.202005497
DOI: 10.1002/chem.202005497
Аннотация: A detailed analysis of a complete set of the local potentials that appear in the Euler equation for electron density is carried out for noncovalent interactions in the crystal of a uracil derivative using experimental X-ray charge density. The interplay between the quantum theory of atoms in molecules and crystals and the local potentials and corresponding inner-crystal electronic forces of electrostatic and kinetic origin is explored. Partitioning of crystal space into atomic basins and atomic-like potential basins led us to the definite description of interatomic interaction and charge transfer. Novel physically grounded bonding descriptors derived within the orbital-free quantum crystallography provided the detailed examination of π-stacking and intricate C=O∙∙∙π interactions and nonclassical hydrogen bonds present in the crystal. The donoracceptor character of these interactions is revealed by analysis of Pauli and von Weizsäcker potentials together with well-known functions, e.g., deformation electron density and electron localization function. In this way, our analysis throws light on aspects of these closed-shell interactions hitherto hidden from the description.
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Orbital‐Free Quantum Crystallographic View on Noncovalent Bonding: Insights into Hydrogen Bonds, π∙∙∙π and Reverse Electron Lone Pairs∙∙∙π Interactionsстатья

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