A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+.
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(CH(3)), 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.
Kimika Fakultatea, Euskal Herriko Unibertsitatea, and Donostia International Physics Center, P.K. 1072, 20080 Donostia, Euskadi, Spain.
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Lakuntza
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Matxain
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Ruipérez
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Besora
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Maseras
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Ugalde
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Schlangen
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Schwarz