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Competition between non-classical and classical hydrogen bonded sites in [BH3CN](-): Spectral, energetic, structural and electronic featuresстатья
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: 24 марта 2017 г.
- Авторы: Filippov Oleg A., Filin Andrey M., Belkova Natalia V., Tsupreva Viktoria N., Shmyrova Yulia V., Sivaev Igor B., Epstein Lina M., Shubina Elena S.
- Журнал: Journal of Molecular Structure
- Том: 790
- Номер: 1-3
- Год издания: 2006
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 114
- Последняя страница: 121
- DOI: 10.1016/j.molstruc.2005.12.029
- Аннотация: Interaction of the salt (Ph3P=N=PPh3)BH3CN with the various OH and NH proton donors in low polar media was studied by variable temperature (200–290 K) IR spectroscopy and theoretically by DFT calculations. The formation of two types of complexes containing non-classical dihydrogen bond to the hydride hydrogen (DHB) and classical hydrogen bond (HB) to nitrogen lone pair was shown in solution. The 1:1 complexes of both types (XH⋯H and XH⋯N) coexist in the presence of equimolar amount of proton donor. The addition of excess XH-acid leads to the increase of the classical HB content and appearance of the 1:2 complexes, where two basic sites work simultaneously. The structure, spectral characteristics, energy and electron redistribution were studied by DFT (B3LYP) method. The comparison DHB parameters of [BH3CN]− with those of the unsubstituted analogue [BH4]− allowed analyzing the electronic effects of the CN group on the basic properties of boron hydride moiety. The electronic influence of the BH3 group on CN−⋯HX hydrogen bond was also established by comparison with the corresponding classical HB to the CN− anion.
- Добавил в систему: Шубина Елена Соломоновна