Methane Oxidative Addition to Pt(Cl)2(PH3)2 and Pt(Cl)2(PH3) Complexes Научная публикация
Конференция |
Modern Trends in Chemical Kinetics and Catalysis : 2nd conference 21-24 нояб. 1995 , Новосибирск |
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Журнал |
Kinetics and Catalysis
ISSN: 0023-1584 , E-ISSN: 1608-3210 |
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Вых. Данные | Год: 1996, Том: 37, Номер: 5, Страницы: 722-731 Страниц : 10 | ||
Ключевые слова | RELATIVISTIC EFFECTIVE POTENTIALS; EFFECTIVE CORE POTENTIALS; SPIN-ORBIT OPERATORS; ADJUSTED AB INITIO PSEUDOPOTENTIALS; TRANSITION-METAL COMPLEXES; MOLECULAR CALCULATIONS; REDUCTIVE ELIMINATION; C-H; ACTIVATION; ELEMENTS | ||
Авторы |
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Организации |
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Реферат:
The interaction of methane with Pt(II) complexes is studied by ab initio quantum-chemical calculations. From the structures of the (CH4)Pt(Cl)(2)(PH3)(2) complex, the conclusion is drawn that the three-center 14-electron Pt(Cl)(2)(PH3) intermediate (T-complex) can be formed in solvents with the participation of acids or through the thermal (photochemical) abstraction of a phosphine ligand from the 16-electron Pt(Cl)(2)(PH3)(2) complex. The calculated reaction path of methane oxidative addition to the T-complex predicts the existence of the stable (eta(2)-CH4)Pt(Cl)(2)(PH3) complex with the heat of formation -Delta H approximate to 50 kJ/mol and the activation energy E* approximate to 54 kJ/mol. The structures and the vibrational spectra of possible stable compounds based on the T-complex as well as the structure and the vibrational frequencies of the transition state of this reaction are calculated. A molecular mechanism is suggested for methane activation on Pt(II) complexes.
Библиографическая ссылка:
Avdeev V.I.
, Zhidomirov G.M.
Methane Oxidative Addition to Pt(Cl)2(PH3)2 and Pt(Cl)2(PH3) Complexes
Kinetics and Catalysis. 1996. V.37. N5. P.722-731. WOS Scopus РИНЦ
Methane Oxidative Addition to Pt(Cl)2(PH3)2 and Pt(Cl)2(PH3) Complexes
Kinetics and Catalysis. 1996. V.37. N5. P.722-731. WOS Scopus РИНЦ
Оригинальная:
Авдеев В.И.
, Жидомиров Г.М.
Окислительное присоединение метана к комплексам Pt(Cl)2(PH3)2 и Pt(Cl)2(PH3)
Кинетика и катализ. 1996. Т.37. №5. С.775-785. РИНЦ
Окислительное присоединение метана к комплексам Pt(Cl)2(PH3)2 и Pt(Cl)2(PH3)
Кинетика и катализ. 1996. Т.37. №5. С.775-785. РИНЦ
Идентификаторы БД:
Web of science | WOS:A1996VN93100018 |
Scopus | 2-s2.0-0002229824 |
РИНЦ | 13239763 |
Chemical Abstracts | 1996:649021 |
Chemical Abstracts (print) | 125:329033 |