Relation between coordination geometry and stereoelectronic properties in DFT models of the CO-inhibited [FeFe]-hydrogenase cofactor

Journal of Organometallic Chemistry

Volumn 694, Issue 17, 2009, Pages 2846-2853

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

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

Bioinorganic chemistry; Biomimetic complexes; Density functional calculations; Hydrogenases; Iron

Indexed keywords

[FEFE]HYDROGENASES; ACTIVE SITE; BIOINORGANIC CHEMISTRY; BIOMIMETIC COMPLEXES; BIOMIMETIC MODEL; CHELATING GROUPS; CN-LIGAND; CO-GROUP; COFACTOR; COORDINATION GEOMETRY; COORDINATION SPHERE; DENSITY FUNCTIONAL CALCULATIONS; DIIRON COMPLEX; ENERGY DIFFERENCES; ENZYME ACTIVE SITES; EPR SPECTRA; HYDROGENASE; HYDROGENASES; INTRAMOLECULAR HYDROGEN BOND; IRON ATOMS; METAL CENTERS; MODEL COMPLEXES; STRUCTURAL FEATURE;

AMINES; BIOCHEMISTRY; BIOMIMETICS; DENSITY FUNCTIONAL THEORY; ELECTRON SPIN RESONANCE SPECTROSCOPY; ELECTRONIC PROPERTIES; ENERGY CONVERSION; ENZYME INHIBITION; ENZYMES; HYDROGEN; HYDROGEN BONDS; IRON COMPOUNDS; ISOMERS; LIGANDS; PROBABILITY DENSITY FUNCTION;

CARBON MONOXIDE;

EID: 67650093835     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2009.03.007     Document Type: Article

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