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DFT Study on Mechanism of Olefin Hydroalumination by XAlBui2 in the Presence Cp2ZrCl2 Catalyst. I. Simulation of Intermediate Formation in the Reaction HAlBui2 with Cp2ZrCl2статья
Статья опубликована в высокорейтинговом журнале
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: 1 июля 2014 г.
- Авторы: Pankratyev E.Yu, Tyumkina T.V., Parfenova L.V., Khalilov L.M., Khursan S.L., Dzhemilev U.M.
- Журнал: Organometallics
- Том: 28
- Номер: 4
- Год издания: 2009
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 968
- Последняя страница: 977
- DOI: 10.1021/om800393j
- Аннотация: The mechanism of intermediate formation in the reaction of HAlBui2 with Cp2ZrCl2 has been studied by DFT calculations. Stationary points have been localized on the potential energy surface of the reaction; enthalpy has been calculated for each of them at T = 203 K. It was shown that the thermodynamically probable way of the process includes formation of a bridge bimetallic complex [Cp2ZrCl2·HAlBui2], which with dissociation gives Cp2ZrHCl. The subsequent coordination of Cp2ZrHCl with HAlBui2 provides the intermediate [Cp2ZrHCl·HAlBui2], which dimerizes into an experimentally observed complex [Cp2ZrH2·ClAlBui2]2. The competing stage of [Cp2ZrHCl·HAlBui2] interaction with HAlBui2 yields complex [Cp2ZrH2·ClAlBui2·HAlBui2], which shows low activity in the olefin hydrometalation. As a result, the scheme of the intermediates’ formations and transformations in the reaction of HAlBui2 with Cp2ZrCl2 was proposed.
- Добавил в систему: Панкратьев Евгений Юрьевич
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