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Issue 26, 2012
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A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+

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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(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.

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

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Publication details

The article was received on 07 Nov 2011, accepted on 16 Jan 2012 and first published on 03 Feb 2012


Article type: Paper
DOI: 10.1039/C2CP23502A
Phys. Chem. Chem. Phys., 2012,14, 9306-9310

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    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 and H. Schwarz, Phys. Chem. Chem. Phys., 2012, 14, 9306
    DOI: 10.1039/C2CP23502A

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