Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 14, Issue 26, Pages 9306-9310Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp23502a
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Funding
- Eusko Jaurlaritza (The Basque Government)
- Spanish Ministerio de Educacion y Ciencia
- Government of Navarre
- Fondo Social Europeo
- MCyT
- Fonds der Chemischen Industrie
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A detailed computational study on the reaction mechanisms of the thermal activation of methane by the bare complex [Ni(H)(OH)](+) has been conducted. The experimentally observed reaction features, i.e. the ligand exchange Ni(H) -> Ni(CH3), the H/D scrambling between the incoming methane and the hydrido ligand of the nickel complex, the spectator-like behavior of the OH ligand, and the relatively moderate reaction efficiency of 6% relative to the collision rate of the ion/molecule reaction, can be explained by considering three competing mechanisms, and a satisfactory agreement between experiment and theory has been found.
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