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Adducts of hydrogen and methane with Os(II) and Os(IV) complexes: Theoretical analysis of (η 2-H 2)OsCl 2(PH 3) 2 and (η-CH 4)OsCl 2(PH 3) 2 molecular complexes by RHF, MP2 and DFT methodsстатья
Информация о цитировании статьи получена из
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Avdeev V.I., Zhidomirov G.M.
- Журнал: Catalysis Today
- Том: 42
- Номер: 3
- Год издания: 1998
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 247
- Последняя страница: 261
- Аннотация: A theoretical study of model OsCl 2(PH 3) 2 complex and its adducts with hydrogen and methane is reported. Geometry of two isomers of OsCl 2(PH 3) 2 complex and structures of possible σ complexes (η 2-H 2)OsCl 2(PH 3) 2, (η 2-CH 4)OsCl 2(PH 3) 2 have been calculated using density functional theory and MP2-method. It was shown that some isomers of weakly bonded hydrogen σ-complex OsH 2Cl 2(PH 3) 2 can form stable methane adducts followed by reductive elimination of hydrogen. Calculations of the reaction pathways for methane oxidative addition to isomers of 14-electron intermediate OsCl 2(PH 3) 2 have been performed. For the isomer active in this reaction, structures of the transition state and methylhydride product were calculated. Frequencies of vibrations of stable σ-complex (η 2-CH 4)OsCl 2(PH 3) 2 along with its deuterated form (η 2-CD 4)OsCl 2(PH 3) 2 have been computed in the MP2/LAN1DZ approximation. © 1998 Elsevier Science B.V. All rights reserved.
- Добавил в систему: Жидомиров Георгий Михайлович