Abstract
Spin-forbidden CO binding to the iron–sulfur cluster-free hydrogenase (Hmd) is studied by the DFT calculation. The result shows that the surface of the triplet causes a PHmd–CO minimum and that 3,5MECP is the lowest energy path to PHmd–CO. It is found that this CO binding involves a low barrier of 0.931 kcal/mol because of the need to change from a bound triplet state to the Hmd quintet ground state.
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Original Russian Text © 2017 G.-J. Zha.
The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 58, No. 2, pp. 366–369, February–March, 2017.
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Zha, GJ. Spin-forbidden CO binding to iron–sulfur cluster-free hydrogenase: A density functional study. J Struct Chem 58, 349–352 (2017). https://doi.org/10.1134/S0022476617020160
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DOI: https://doi.org/10.1134/S0022476617020160