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Intermolecular charge transfer as evidence for unusual O–H...C(sp3) hydrogen bondстатья
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: 9 апреля 2021 г.
- Автор: Isaev Alexander N.
- Журнал: Computational and theoretical chemistry
- Том: 1090
- Год издания: 2016
- Издательство: Elsevier
- Местоположение издательства: United States
- Первая страница: 180
- Последняя страница: 192
- DOI: 10.1016/j.comptc.2016.06.014
- Аннотация: Quantum chemical calculations of the HOH...CH4 complex, in which water acts as the proton donor and methane is the acceptor, were performed at different levels of theory. The NBO analysis reveals the interaction between sigma orbitals of the covalent C–H bonds of methane and sigma* antibonding orbital of the O–H bond of water associated with the charge transfer from methane to water. The values of topological parameters of the bond critical point for the H...C contact are typical for neutral H-bonded molecular complexes. The binding energy in the complex calculated at the MP2/aug-cc-pVQZ level with the BSSE correction was found to be 0.93 kcal/mol. With protonated water, the binding energy is raised up to 10 kcal/mol. In the H2OH+...CH4 complex of hydronium with methane, the O–H...sigma(C–H) interaction shows features similar to those of hydrogen bonds in the complexes of a hydronium ion with HCl and H2S molecules.
- Добавил в систему: Исаев Александр Николаевич