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Abstract | Cited by

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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