Methane Activation by Os(II) Complexes: Theoretical Study of Methane Oxidative Addition to Isomeric OsCl2(PH3)2 Complexes by RHF, MP2, and DFT Methods Научная публикация
| Журнал |
Kinetics and Catalysis
ISSN: 0023-1584 , E-ISSN: 1608-3210 |
||
|---|---|---|---|
| Вых. Данные | Год: 1998, Том: 39, Номер: 4, Страницы: 476-484 Страниц : 9 | ||
| Ключевые слова | C-H BOND; TRANSITION-METAL ATOMS; MOLECULAR CALCULATIONS; REDUCTIVE ELIMINATION; GAS-PHASE; ENERGY; ALKANES; IR; MECHANISMS; IRIDIUM | ||
| Авторы |
|
||
| Организации |
|
Реферат:
The oxidative addition of methane to a model Os(Cl)(2)(PH3)(2) complex was theoretically studied using restricted Hartree-Fock (RHF) calculations refined by taking into account electron energy correlation by the MP2 and DFT methods. The calculation predicts the existence of a number of stable isomers of Os(Cl)(2)(PH3)(2). Quantum chemical analysis of methane reactions with three isomers suggests the formation of sigma-complexes (eta(2)-CH4)Os(Cl)(2)(PH3)(2) for some isomers. The pathways of the oxidative addition reaction to three isomers were calculated. The initial tetrahedral isomer forms the most stable sigma-complex with methane, although it is incapable of activating a C-H bond. Only square-pyramidal isomer activates methane by oxidative addition with low activation energy and yields a methylosmium hydride product.
Библиографическая ссылка:
Avdeev V.I.
, Zhidomirov G.M.
Methane Activation by Os(II) Complexes: Theoretical Study of Methane Oxidative Addition to Isomeric OsCl2(PH3)2 Complexes by RHF, MP2, and DFT Methods
Kinetics and Catalysis. 1998. V.39. N4. P.476-484. WOS Scopus РИНЦ CAPlusCA
Methane Activation by Os(II) Complexes: Theoretical Study of Methane Oxidative Addition to Isomeric OsCl2(PH3)2 Complexes by RHF, MP2, and DFT Methods
Kinetics and Catalysis. 1998. V.39. N4. P.476-484. WOS Scopus РИНЦ CAPlusCA
Оригинальная:
Авдеев В.И.
, Жидомиров Г.М.
Активация метана комплексами Os(II): теоретический анализ окислительного присоединения метана к изомерам комплекса OsCl2(PH3)2 методами RHF, MP2 и DFT
Кинетика и катализ. 1998. Т.39. №4. С.513-522. РИНЦ РЖ ВИНИТИ
Активация метана комплексами Os(II): теоретический анализ окислительного присоединения метана к изомерам комплекса OsCl2(PH3)2 методами RHF, MP2 и DFT
Кинетика и катализ. 1998. Т.39. №4. С.513-522. РИНЦ РЖ ВИНИТИ
Даты:
| Поступила в редакцию: | 10 июн. 1997 г. |
| Опубликована в печати: | 1 июл. 1998 г. |
Идентификаторы БД:
| Web of science: | WOS:000076157100007 |
| Scopus: | 2-s2.0-0005299736 |
| РИНЦ: | 13284872 |
| Chemical Abstracts: | 1998:653464 |
| Chemical Abstracts (print): | 129:330859 |