Adducts of Hydrogen and Methane with Os(II) and Os(IV) Complexes: Theoretical Analysis of (η2-H2)OsCl2(PH3)2 and (η-CH4)OsCl2(PH3)2 Molecular Complexes by RHF, MP2 and DFT Methods Full article
Conference |
3rd Workshop on C1-C3 Hydrocarbon Conversion : NATO Advanced Research Workshop 14-17 Jul 1997 , Красноярск |
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Journal |
Catalysis Today
ISSN: 0920-5861 , E-ISSN: 1873-4308 |
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Output data | Year: 1998, Volume: 42, Number: 3, Pages: 247-261 Pages count : 15 DOI: 10.1016/S0920-5861(98)00099-6 | ||
Tags | Adducts of methane and hydrogen, Complexes of Osmium, Oxidative addition of methane, Quantum chemical calculations | ||
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Affiliations |
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Abstract:
A theoretical study of model OsCl2(PH3)2 complex and its adducts with hydrogen and methane is reported. Geometry of two isomers of OsCl2(PH3)2 complex and structures of possible σ complexes (η2-H2)OsCl2(PH3)2, (η2-CH4)OsCl2(PH3)2 have been calculated using density functional theory and MP2-method. It was shown that some isomers of weakly bonded hydrogen σ-complex OsH2Cl2(PH3)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 OsCl2(PH3)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 (η2-CH4)OsCl2(PH3)2 along with its deuterated form (η2-CD4)OsCl2(PH3)2 have been computed in the MP2/LAN1DZ approximation.
Cite:
Avdeev V.I.
, Zhidomirov G.M.
Adducts of Hydrogen and Methane with Os(II) and Os(IV) Complexes: Theoretical Analysis of (η2-H2)OsCl2(PH3)2 and (η-CH4)OsCl2(PH3)2 Molecular Complexes by RHF, MP2 and DFT Methods
Catalysis Today. 1998. V.42. N3. P.247-261. DOI: 10.1016/S0920-5861(98)00099-6 WOS Scopus РИНЦ
Adducts of Hydrogen and Methane with Os(II) and Os(IV) Complexes: Theoretical Analysis of (η2-H2)OsCl2(PH3)2 and (η-CH4)OsCl2(PH3)2 Molecular Complexes by RHF, MP2 and DFT Methods
Catalysis Today. 1998. V.42. N3. P.247-261. DOI: 10.1016/S0920-5861(98)00099-6 WOS Scopus РИНЦ
Dates:
Published print: | Jul 9, 1998 |
Published online: | Jul 29, 1998 |
Identifiers:
Web of science | WOS:000075071900012 |
Scopus | 2-s2.0-0005360441 |
Elibrary | 13300862 |
Chemical Abstracts | 1998:423678 |
Chemical Abstracts (print) | 129:189460 |
OpenAlex | W2048023791 |