Issue 9, 2014
From the journal:

Chemical Communications

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

Benjamin W. Steina  and  Martin L. Kirk*a  

* Corresponding authors

a Department of Chemistry and Chemical Biology, The University of New Mexico, MSC03 2060, 1 University of New Mexico, Albuquerque, New Mexico 87131-0001, USA
E-mail: mkirk@unm.edu

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

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Article information

DOI
https://doi.org/10.1039/C3CC47705C
Article type
Communication
Submitted
08 Oct 2013
Accepted
22 Nov 2013
First published
09 Dec 2013

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

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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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