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DFT studies for activation of C–H bond in methane by gas-phase (n =1−3).
- Source :
- Computational & Theoretical Chemistry; Jul2013, Vol. 1015, p52-63, 12p
- Publication Year :
- 2013
-
Abstract
- Highlights: [•] We studied the gas-phase activation of methane by (n =1−3). [•] There is only one crossing point (CP) and minimum energy crossing point (MECP) on the three system, respectively. [•] The active center in the reaction of with methane include only one metal atom. [•] The product of with methane is hydrogen-bridge bond molecule. [•] For (n =1−3) with the increase of the metal atoms, the activation of methane C–H bonds rise sharply. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 2210271X
- Volume :
- 1015
- Database :
- Supplemental Index
- Journal :
- Computational & Theoretical Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 89273876
- Full Text :
- https://doi.org/10.1016/j.comptc.2013.04.004