Реферат: 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.

Библиографическая ссылка: Pankratyev E.Y. , Tyumkina T.V. , Parfenova L.V. , Khalilov L.M. , Khursan S.L. , Dzhemilev U.M.
DFT Study on Mechanism of Olefin Hydroalumination by XAlBui2 in the Presence of Cp2ZrCl2 Catalyst. I. Simulation of Intermediate Formation in Reaction of HAlBui2 with Cp2ZrCl2
Organometallics. 2009. V.28. N4. P.968-977. DOI: 10.1021/om800393j WOS Scopus РИНЦ OpenAlex

Идентификаторы БД:

Web of science:	WOS:000263420400009
Scopus:	2-s2.0-64549100290
РИНЦ:	13610002
OpenAlex:	W2068356169

Цитирование в БД:

БД	Цитирований
OpenAlex	40
Scopus	40

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