Issue 9, 2014

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.

Graphical abstract: Orbital contributions to CO oxidation in Mo–Cu carbon monoxide dehydrogenase

Supplementary files

Article information

Article type
Communication
Submitted
08 Oct 2013
Accepted
22 Nov 2013
First published
09 Dec 2013

Chem. Commun., 2014,50, 1104-1106

Orbital contributions to CO oxidation in Mo–Cu carbon monoxide dehydrogenase

B. W. Stein and M. L. Kirk, Chem. Commun., 2014, 50, 1104 DOI: 10.1039/C3CC47705C

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