DFT characterization of the reaction pathways for terminal- to μ-hydride isomerisation in synthetic models of the [FeFe]-hydrogenase active site.
The mechanism of terminal- to μ-hydride isomerisation in models of synthetic complexes resembling the [FeFe]-hydrogenase active site has been elucidated by DFT calculations, revealing that Ray-Dutt reaction pathways are generally favoured, and providing some clues for the rational design of novel synthetic catalysts to produce H(2).
Department of Biotechnology and Biosciences, University of Milan-Bicocca, Piazza della Scienza, 2-20126 Milan, Italy.
Giuseppe
G
Zampella
Piercarlo
P
Fantucci
Luca
L
De Gioia
D055162:Biocatalysis; D020134:Catalytic Domain; D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry*; D006864:Hydrogenase / Q000737:chemistry / Q000378:metabolism*; D007506:Iron-Sulfur Proteins / Q000737:chemistry / Q000378:metabolism*; D008956:Models, Chemical; D008968:Molecular Conformation; D013237:Stereoisomerism
D007506:Iron-Sulfur Proteins; D006859:Hydrogen; C118830:iron hydrogenase; D006864:Hydrogenase