Quantum chemical model study of the catalytic isomerization of olefins - Communication 1. Calculation of intermediate complexes in the system butene-(HO-Al-O)

Авторы: Gagarin S.G., Gati D., Zakharyan R.Z., Zhidomirov G.M., Margolis L.Ya
Журнал: Bulletin of the Academy of Sciences of the USSR Division of Chemical Science
Том: 24
Номер: 3
Год издания: 1975
Первая страница: 454
Последняя страница: 459
DOI: 10.1007/BF00927454
Аннотация: 1. Quantum chemical calculations of possible intermediate states in the isomerization of 1-butene and their interaction with aluminum oxide, the surface of which was simulated by the O=AlOH fragment, were performed in the approximation of the expanded Hückel method. 2. The possibility of the occurrence of catalytic isomerization of 1-butene according to associative carbonium ion, dissociative allylcarbanion, and allylcarbocation mechanisms was discussed. For the second of them, the limiting step should be the formation of the intermediate complex, while for the other mechanisms it should be the decomposition of the complex with the formation of 2-butene. © 1975 Plenum Publishing Corporation.
Добавил в систему: Жидомиров Георгий Михайлович

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