Theoretical Studies of the Mechanism of Catalytic Hydrogen Production by a Cobaloxime

Overview

Journal Chem Commun (Camb)

Publisher Royal Society of Chemistry

Specialty Chemistry

Date 2011 Oct 29

PMID 22034624

Citations 31

Authors

James T Muckerman

Etsuko Fujita

Affiliations

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Abstract

Our theoretical studies of the standard reduction potentials of the molecular complex [Co(II)(dmgBF(2))(2)](0) (dmgBF(2) = difluoro-boryldimethylglyoximate) in acetonitrile solution shed light on its electrocatalytic mechanism for hydrogen production. Three such mechanisms have been proposed, all proceeding through the formation of Co(III)H. Our results indicate that the mechanism involving a Co(II)H intermediate is the most likely.

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