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The activation of C-H bonds in C-1-C-3 alkanes by zirconium(III, IV) and titanium(III, IV) Hydrides immobilized on the surface of SiO2: A density functional theory studyстатья
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: 18 июля 2013 г.
- Авторы: Ustynyuk L.Yu, Aleshkin I.A., Suleimanov Yu V., Besedin D.V., Ustynyuk Yu A., Lunin V.V.
- Журнал: Russian Journal of Physical Chemistry A
- Том: 81
- Номер: 5
- Год издания: 2007
- Издательство: Pleiades Publishing, Ltd
- Местоположение издательства: Road Town, United Kingdom
- Первая страница: 752
- Последняя страница: 758
- DOI: 10.1134/S0036024407050184
- Аннотация: Model reactions of the ( Si-O-)(3)(MH)-H-IV (1), ( Si-O-)(2)(MH2)-H-IV (2), and ( Si-O-)(2)(MH)-H-III (3) hydrides, where M = Ti and Zr, immobilized on the surface of silica with methane and propane were studied by the density functional theory with the PBE functional. The reactions involved the breaking of C-H alkane bonds and the formation of the ( Si-O-)(3)MR, ( Si-O-)(2)M(H)R, and ( Si-O-)(2)MR products (R = Me, n-Pr, and i-Pr), respectively. Reactions with the participation of 1 and 2 were found to occur as bimolecular processes without the formation of agostic-type prereaction complexes. With 3, the reaction was accompanied by the formation of stable prereaction and postreaction complexes. The conclusion was drawn that dihydrides 2 and trivalent metal hydrides 3 were much more reactive with respect to alkane C-H bonds than monohydrides 1. All the systems studied were characterized by low reaction regioselectivities.
- Добавил в систему: Лунин Валерий Васильевич