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- W1546163446 abstract "This chapter discusses synergy between theory and experiment as applied to H/D exchange activity assays in [Fe] H2ase active site models. The growing importance of computational chemistry in mechanistic inorganic chemistry may be ascribed to the broad accessibility and application of density functional theory and related techniques to large molecules, in this case a diiron complex with 10 to 12 coordination sites filled with diatomic or larger ligands. Hydrogenases are biological catalysts responsible for H2 uptake or production in which the required H2 cleavage is established to occur in a reversible and heterolytic manner (H+/H–). This activity is typically assayed by H/D exchange reactivity in H2/D2O or H2/D2/ H2O mixtures. The observation of inhibition of the H/D exchange reaction by CO and CH3CN implicates coordinatively unsaturated intermediates in the H2 capture process. New experiments are also carried out to test the hypotheses implied by some of the individual steps of the proposed mechanism, which are calculated to be energetically feasible." @default.
- W1546163446 created "2016-06-24" @default.
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- W1546163446 date "2004-01-01" @default.
- W1546163446 modified "2023-10-17" @default.
- W1546163446 title "SYNERGY BETWEEN THEORY AND EXPERIMENT AS APPLIED TO H/D EXCHANGE ACTIVITY ASSAYS IN [Fe]H2ase ACTIVE SITE MODELS" @default.
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- W1546163446 doi "https://doi.org/10.1016/s0898-8838(04)56001-4" @default.
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