SPIN-FORBIDDEN CO BINDING TO IRON-SULFUR CLUSTER-FREE HYDROGENASE: A DENSITY FUNCTIONAL STUDY
G.-J. Zha
Xinyu University, Xinyu, P. R. China
Keywords: density functional theory, PHmd-CO, cluster-free hydrogenase
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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