|
ИСТИНА |
Войти в систему Регистрация |
ИСТИНА ЦЭМИ РАН |
||
Two kinds of X−H...C(sp3) hydrogen bond formed by the methide anion: Syn- and anti- orientation of monomersстатья Исследовательская статья
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: 4 февраля 2021 г.
- Автор: Isaev Alexander N.
- Журнал: Computational and theoretical chemistry
- Том: 1117
- Год издания: 2017
- Издательство: Elsevier
- Местоположение издательства: United States
- Первая страница: 141
- Последняя страница: 149
- DOI: 10.1016/j.comptc.2017.08.013
- Аннотация: Quantum chemical methods were used to analyze the X[sbnd]H⋯C interaction of the methide anion H3C⁻ and its fluorine derivatives with H2O, NH3, CH4, and F3CH. According to quantum chemical calculations at the MP2 level of theory with the Dunning's aug-cc-pVTZ basis set, the C(sp³) atom of the methide anion can participate as proton acceptor in the formation of X[sbnd]H⋯C complexes of two kinds − with syn- and anti-orientation of monomers − designated as A and B complexes. Various methods of analysis, including NBO, AIM, NMR, and decomposition of binding energy, all identify the X[sbnd]H⋯C interaction in complexes of both kinds as a true H-bond. The A and B complexes show a lengthening of the covalent X[sbnd]H bond and a red shift in the X[sbnd]H stretching frequency in IR spectra typical for conventional H-bonds. The performed calculations led to the conclusion that the carbon lone pair as proton acceptor can operate in both directions along the axis of the C3V symmetry of the methide anion.
- Добавил в систему: Исаев Александр Николаевич