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V+-Benzene Half-Sandwich Complexes of Different Multiplicities. Comprehensive Theoretical Studyтезисы доклада
- Авторы: Ryabinkin I.G., Polestchuk P.M., Dem'yanov P.I.
- Сборник: Book of Abstracts The 23rd International Meeting on Organic Geochemistry
- Тезисы
- Год издания: 2007
- Место издания: Torquay
- Первая страница: OP10
- Последняя страница: OP10
- Аннотация: Electronic states of different multiplicity of (VBz)+ complex (Bz=benzene) were investigated using high-level ab initio methods. It was shown that the (3d, 4s, 4p) model space as well as the multiconfigurational quasidegenerate perturbation theory (MCQDPT) level accounting for the dynamic electron correlation provide excitation energies of V+ close to the experiment/ Structures of the titled complexes, their relative energies and energies of dissociation are discussed. An electronic structure of the (VBz)+ complexes of different multiplicity and its effect on the binding energy is also analyzed.
- Добавил в систему: Демьянов Петр Игнатьевич