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Orbital contributions to CO oxidation in Mo-Cu carbon monoxide dehydrogenase.

ABSTRACT: A molecular orbital analysis provides new insight into the mechanism of Mo/Cu carbon monoxide dehydrogenase, and reveals electronic structure contributions to reactivity that are remarkably similar to the structurally related molybdenum hydroxylases. A calculated reaction barrier of ~12 kcal mol(-1) is in excellent agreement with experiment.

SUBMITTER: Stein BW 

PROVIDER: S-EPMC3959894 | biostudies-literature | 2014 Feb

REPOSITORIES: biostudies-literature

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Orbital contributions to CO oxidation in Mo-Cu carbon monoxide dehydrogenase.

Stein Benjamin W BW   Kirk Martin L ML  

Chemical communications (Cambridge, England) 20140201 9

A molecular orbital analysis provides new insight into the mechanism of Mo/Cu carbon monoxide dehydrogenase, and reveals electronic structure contributions to reactivity that are remarkably similar to the structurally related molybdenum hydroxylases. A calculated reaction barrier of ~12 kcal mol(-1) is in excellent agreement with experiment. ...[more]

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