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Quantum chemical studies of propene, ethylene, acetylene and dihydrogen reactivity in the insertion reaction into the titanium-alkyl bondстатья
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: Zakharov I.I., Zakharov V.A., Zhidomirov G.M.
- Журнал: Macromolecular Theory and Simulations
- Том: 5
- Номер: 5
- Год издания: 1996
- Издательство: John Wiley & Sons Ltd.
- Местоположение издательства: United Kingdom
- Первая страница: 837
- Последняя страница: 843
- Аннотация: Using the ab initio method of SCF MO LCAOa) in a valency-splitted basis of the Gaussian functions we have studied the addition of various monomers (C3H8, C2H4, C2H2) and dihydrogen to the titanium-alkyl bond in the complex H2TiCH3. The structure of transition states in the insertion reaction, heats of π-complex formation and activation energies for the insertion of the coordinated monomers have been calculated. The calculation results show that the reactivity decreases in the order C2H2 > C2H4 > C3H8 > H2. According to the results obtained, the energy of the π*-antibonding orbital of monomers can serve as an index of relative reactivity in the insertion reaction into the metal-alkyl bond.
- Добавил в систему: Жидомиров Георгий Михайлович