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Palladium superoxido complexes. in what way (σ or π) is O 2 - co-ordinated?: a quantum chemical approachстатья
Информация о цитировании статьи получена из
Scopus,
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Filatov M.J., Talsi E.P., Gritsenko O.V., Zhidomirov G.M., Zamaraev K.I.
- Журнал: JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
- Номер: 11
- Год издания: 1990
- Первая страница: 3265
- Последняя страница: 3269
- DOI: 10.1039/DT9900003265
- Аннотация: The relative stability of palladium superoxido complexes, formed via σ- or π-type co-ordination of a superoxide ion in monomeric and trimeric palladium species, has been investigated by CNDO-S 2, a semi-empirical quantum chemical SCF-m.o. method. The CNDO-S 2 method has been adapted to calculate the energetic and geometric properties of transition-metal compounds. A π-type co-ordination for O 2 - is calculated to be most stable for monomeric palladium species, while σ-type co-ordination is favoured for trimeric species. Experimental data on the reactivity of palladium superoxido complexes towards the epoxidation of simple alkenes are in agreement with the results of CNDO-S 2 calculations.
- Добавил в систему: Жидомиров Георгий Михайлович