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Ammonia and phosphine complexes with proton donors. Hydrogen bonding from the backside of the N(P) lone pairстатья
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: 20 января 2021 г.
- Автор: Isaev Alexander N.
- Журнал: Computational and theoretical chemistry
- Том: 1142
- Год издания: 2018
- Издательство: Elsevier
- Местоположение издательства: United States
- Первая страница: 28
- Последняя страница: 38
- DOI: 10.1016/j.comptc.2018.08.021
- Аннотация: Quantum chemical calculations at the MP2/aug-cc-pVTZ level of theory were carried out to study the molecularY…HeX (Y=N, P; X=O, Cl, F) complexes formed by ammonia and phosphine with H2O, HCl and HF moleculeswith the orientation of the XH group to the backside of the N(P) lone pair (referred to as anti-complexes).Various methods used for analysis identify the Y…HeX intermolecular interaction in the anti-complexes ashydrogen bonding. The NBO analysis shows that the stabilization of the ammonia and phosphine complexes ismainly determined by the nY→σ∗XH interaction between the acceptor lone pair and anti-σ bond XeH of theproton donor. The values of topological parameters at the bond critical point for the H…Y contact are typical forneutral H-bonded molecular complexes; while the bridging hydrogen and acceptor atoms demonstrate mutualpenetration, and all criteria concerning the integrated properties of the H atom are satisfied. The binding energyin complexes with the anti-orientation of monomers calculated with the BSSE correction was found to vary in therange of 1–3 kcal/mol. The anti-complexes, like typical H-bonded syn-complexes, show lengthening of thecovalent XeH bond, red-shift in the XeH stretching frequency in IR spectra, and downfield chemical shift of thebridging hydrogen atom. The inversion of the NH3(PH3) group leads to transition of the molecular system betweenthe anti- and syn-configurations corresponding to minima on the potential energy surface.
- Добавил в систему: Исаев Александр Николаевич