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Orbital contributions to CO oxidation in Mo-Cu carbon monoxide dehydrogenase
Benjamin W Stein1, Martin L Kirk
1Department of Chemistry and Chemical Biology, The University of New Mexico, MSC03 2060, 1 University of New Mexico, Albuquerque, New Mexico 87131-0001, USA. 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.
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