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Quantum-chemical study of the influence of the solvent on the electronic structure and reactivity of molecules. 3. 1,2-proton shift in protonated benzeneстатья
Информация о цитировании статьи получена из
Scopus,
Web of Science
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Abronin I.A., Zhidomirov G.M.
- Журнал: Bulletin of the Academy of Sciences of the USSR Division of Chemical Science
- Том: 30
- Номер: 8
- Год издания: 1982
- Первая страница: 1422
- Последняя страница: 1426
- DOI: 10.1007/BF00952188
- Аннотация: 1. The semiempirical SCF MO LCAO method in the MINDO/3 valence approximation has been used to calculate the energy change during the degenerated 1,2-shift in the system benzene H+. 2. The INDO method was used within the framework of the charge point model to study the influence of the medium on the energetics of the 1,2-proton shift in the system C 6H 7 +. Interaction with the counterion reduces the activation barrier of the 1,2-shift and leads to the appearance of a local minimum in the region of the Π complex which can become energetically more favorable than the σ complex. © 1982 Plenum Publishing Corporation.
- Добавил в систему: Жидомиров Георгий Михайлович