Non-Empirical Calculations for the Interaction of Dihydrogen with Hydride and Alkyl Complexes of Boron, Aluminium and Titanium Научная публикация
Журнал |
Journal of Molecular Catalysis (Continued after 1994 as Journal of Molecular Catalysis A: Chemical and Journal of Molecular Catalysis B: Enzymatic)
ISSN: 0304-5102 |
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Вых. Данные | Год: 1991, Том: 68, Номер: 2, Страницы: 149-157 Страниц : 9 DOI: 10.1016/0304-5102(91)80071-A | ||
Ключевые слова | HYDROBORATION; MOLECULES; ETHYLENE | ||
Авторы |
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Организации |
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Реферат:
The reaction X2MR + H2 → X2MH + HR (MB, Al, Ti; RH, CH3; XH, F) was studied by ab initio calculations with double-basis set. The electronic correlation according to the Möller-Plesset perturbation theory at the fourth-order was also taken into account. Influence of the active bond (MH, MCH3), metal (B, Al, Ti) and nature of the ligands (H, F) on the possibility of reacting via the concerted mechanism and the value of activation energy were analyzed, the calculation results being the basis for the analysis. It is shown that due to the valence d-orbitals of the titanium atom, such an orbital structure of the transition state can be formed which always corresponds to the symmetry-allowed reaction.
Библиографическая ссылка:
Zakharov I.I.
, Zhidomirov G.M.
, Zakharov V.A.
Non-Empirical Calculations for the Interaction of Dihydrogen with Hydride and Alkyl Complexes of Boron, Aluminium and Titanium
Journal of Molecular Catalysis (Continued after 1994 as Journal of Molecular Catalysis A: Chemical and Journal of Molecular Catalysis B: Enzymatic). 1991. V.68. N2. P.149-157. DOI: 10.1016/0304-5102(91)80071-A WOS Scopus РИНЦ
Non-Empirical Calculations for the Interaction of Dihydrogen with Hydride and Alkyl Complexes of Boron, Aluminium and Titanium
Journal of Molecular Catalysis (Continued after 1994 as Journal of Molecular Catalysis A: Chemical and Journal of Molecular Catalysis B: Enzymatic). 1991. V.68. N2. P.149-157. DOI: 10.1016/0304-5102(91)80071-A WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 12 нояб. 1990 г. |
Принята к публикации: | 22 мар. 1991 г. |
Опубликована в печати: | 1 сент. 1991 г. |
Опубликована online: | 2 окт. 2001 г. |
Идентификаторы БД:
Web of science | WOS:A1991GF06200007 |
Scopus | 2-s2.0-0026221389 |
РИНЦ | 31158137 |
Chemical Abstracts | 1991:656252 |
Chemical Abstracts (print) | 115:256252 |
OpenAlex | W2051098294 |