CO affinity and bonding properties of [FeFe] hydrogenase active site models. A DFT study

Organometallics

Volumn 29, Issue 9, 2010, Pages 2013-2025

  Bertini, Luca ^a   Greco, Claudio ^a   Bruschi, Maurizio ^a   Fantucci, Piercarlo ^a   De Gioia, Luca ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

[FEFE]HYDROGENASES; A-DENSITY; ACTIVE SITE; ADDUCT FORMATION; BONDING PROPERTY; CHEMICAL NATURE; CO INHIBITION; COADDITION; DELOCALIZATIONS; DFT STUDY; FE ATOMS; H-CLUSTER; MODEL COMPLEXES; QUANTUM THEORY OF ATOMS IN MOLECULES; REDOX STATE; SPIN DENSITIES; STRUCTURAL FEATURE; THERMODYNAMIC PARAMETER;

ADDITION REACTIONS; ENZYME INHIBITION; LIGANDS; QUANTUM COMPUTERS; QUANTUM THEORY; SPIN DYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 77951861852     PISSN: 02767333     EISSN: 15206041     Source Type: Journal    
DOI: 10.1021/om900658b     Document Type: Article

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