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- W2320428919 abstract "By means of density functional theory, we investigate the catalytic cycle of active-site model complexes of [Fe] hydrogenase and study how ligand substitutions in the first coordination sphere of the reactive Fe center affect the free-energy surface of the whole reaction pathway. Interestingly, dispersion interactions between the active site and the hydride acceptor MPT render the hydride transfer step less endergonic and lower its barrier. Substitution of CO by CN(-), which resembles [FeFe] hydrogenase-like coordination, inverts the elementary steps H(-) transfer and H2 cleavage. A simplified kinetic model reveals the specifics of the interplay between active-site composition and catalysis. Apparently, the catalytic efficiency of [Fe] hydrogenase can be attributed to a flat energy profile throughout the catalytic cycle. Intermediates that are too stable, as they occur, e.g., when one CO ligand is substituted by CN(-), significantly slow down the turnover rate of the enzyme. The catalytic activity of the wild-type form of the active-site model could, however, be enhanced by a PH3 ligand substitution of the CO ligand." @default.
- W2320428919 created "2016-06-24" @default.
- W2320428919 creator A5020639016 @default.
- W2320428919 creator A5041994918 @default.
- W2320428919 creator A5084771027 @default.
- W2320428919 date "2013-04-15" @default.
- W2320428919 modified "2023-09-25" @default.
- W2320428919 title "Kinetic Modeling of Hydrogen Conversion at [Fe] Hydrogenase Active-Site Models" @default.
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- W2320428919 doi "https://doi.org/10.1021/jp312662y" @default.
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