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Mechanism of hydrogen evolution catalyzed by NiFe hydrogenases: insights from a Ni-Ru model compound.

Dalton Trans. 2010 Mar 28;39(12):3043-9

Authors: Vaccaro L, Artero V, Canaguier S, Fontecave M, Field MJ

DFT modeling has been used to investigate a previously proposed mechanism of proton reduction catalyzed by [Ni(xbsms)Ru(CO)(2)Cl(2)] (H(2)xbsms = 1,2-bis(4-mercapto-3,3-dimethyl-2-thiabutyl)benzene), a bio-inspired mimic of NiFe hydrogenases based on a Ni-Ru framework. Protonation of the 2e(-)-reduced compound, from which a chloride anion has been eliminated, results in the formation of a semi-bridging hydride derivative with structural features comparable to those of the Ni-C state catalytic intermediate of native hydrogenases. The present study thus provides structural and functional insights into the enzymatic mechanism including the possible involvement of a bridging hydride derivative and heterolytic formation of a dihydrogen molecule on a {Ni(mu-S)(2)M} framework.

PMID: 20221538 [PubMed - in process]

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