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Quantum chemical approaches to the explanation of differences in NO-donor activity of iron-sulfur nitrosyl complexesстатья
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: 2 декабря 2016 г.
- Авторы: Emel'yanova N.S., Poleshchuk O.Kh, Sanina N.A., Bozhenko K.V., Aldoshin S.M.
- Журнал: Russian Chemical Bulletin
- Том: 63
- Номер: 1
- Год издания: 2014
- Издательство: Springer Nature
- Местоположение издательства: Switzerland
- Первая страница: 37
- Последняя страница: 42
- DOI: 10.1007/s11172-014-0391-3
- Аннотация: The geometries and electronic structures of iron-sulfur nitrosyl complexes with azaheterocyclic thiols with mu-SCN bridging ligands, [Fe-2(SCN4Ph)(2)(NO)(4)] (1) and [Fe-2(SCN4Me)(2)(NO)(4)] (2), were calculated within the framework of the density functional theory (DFT) with the BP86, TPSS, B3LYP, and OPBE functionals in order to explain differences in their NO-donor activities. Chemical bonding in the complexes was analyzed using the NBO approach, according to Mulliken, and using the Voronoi scheme. NBO analysis of complex 1 revealed a strong interaction between orbitals of the lone electron pairs of the Fe atom and the antibonding orbitals of the Fe-N bond which leads to strengthening of the Fe-NO bond. In complex 2, the Fe-NO bond is more polar than in complex 1.
- Добавил в систему: Минцев Виктор Борисович