Density functional theory (DFT) has been recently used to explore the chemistry of models of the active site of [NiFe] and [Fe] hydrogenases, which are enzymes that catalyse the reversible oxidation of H<sub>2</sub>. Results from recent theoretical investigations aimed at characterizing relevant intermediate species in the catalytic cycle of hydrogenases, clarifying the structural and electronic properties of the bimetallic cofactors, as well as the key factors responsible for H<sub>2</sub> activation, are reviewed. The role of theoretical contributions in the investigation of synthetic models related to the enzymatic metal cofactors is also discussed, showing how 'in silico' coordination chemistry can nicely complement experimental studies in the characterization of relevant species. © 2004 Elsevier B.V. All rights reserved.

Bruschi, M., Zampella, G., Fantucci, P., DE GIOIA, L. (2005). DFT investigations of models related to the active site of [NiFe] and [Fe] hydrogenases. COORDINATION CHEMISTRY REVIEWS, 249(15-16), 1620-1640 [10.1016/j.ccr.2004.12.007].

DFT investigations of models related to the active site of [NiFe] and [Fe] hydrogenases

BRUSCHI, MAURIZIO;ZAMPELLA, GIUSEPPE;FANTUCCI, PIERCARLO;DE GIOIA, LUCA
2005

Abstract

Density functional theory (DFT) has been recently used to explore the chemistry of models of the active site of [NiFe] and [Fe] hydrogenases, which are enzymes that catalyse the reversible oxidation of H2. Results from recent theoretical investigations aimed at characterizing relevant intermediate species in the catalytic cycle of hydrogenases, clarifying the structural and electronic properties of the bimetallic cofactors, as well as the key factors responsible for H2 activation, are reviewed. The role of theoretical contributions in the investigation of synthetic models related to the enzymatic metal cofactors is also discussed, showing how 'in silico' coordination chemistry can nicely complement experimental studies in the characterization of relevant species. © 2004 Elsevier B.V. All rights reserved.
Articolo in rivista - Articolo scientifico
DFT, coordination chemistry, iron, nickel, hydrogenases, quantum mechanics, sulphur, model
English
2005
249
15-16
1620
1640
none
Bruschi, M., Zampella, G., Fantucci, P., DE GIOIA, L. (2005). DFT investigations of models related to the active site of [NiFe] and [Fe] hydrogenases. COORDINATION CHEMISTRY REVIEWS, 249(15-16), 1620-1640 [10.1016/j.ccr.2004.12.007].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/963
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