A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)] +

O. Lakuntza, J. M. Matxain, F. Ruipérez, M. Besora, F. Maseras, J. M. Ugalde, M. Schlangen, H. Schwarz

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9 Citations (Scopus)

Abstract

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. © 2012 the Owner Societies.
Original languageEnglish
Pages (from-to)9306-9310
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number26
DOIs
Publication statusPublished - 14 Jul 2012

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