Unveiling how stereoelectronic factors affect kinetics and thermodynamics of protonation regiochemistry in [FeFe] hydrogenase synthetic models: A DFT investigation

Journal of the American Chemical Society

Volumn 131, Issue 31, 2009, Pages 10909-10917

  Zampella, Giuseppe ^a   Fantucci, Piercarlo ^a   De Gioia, Luca ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

[FEFE]HYDROGENASES; ACTIVE SITE; ASYMMETRIC MODELS; CO LIGANDS; ELECTRON DONORS; ELECTRON-RICH; FACILE FORMATION; FE ATOMS; FE SPECIES; IRON ATOMS; KEY RELATIONS; KINETICS AND THERMODYNAMICS; PHOSPHINE LIGANDS; PROTONATED SPECIES; PROTONATING; REACTION BARRIERS; REGIOCHEMISTRY; STERIC FACTOR; SYMMETRIC COMPLEXES; SYNTHETIC MODELS; THERMODYNAMICS AND KINETICS;

ATOMS; CARBON MONOXIDE; ELECTRONIC PROPERTIES; PHOSPHORUS COMPOUNDS; PROBABILITY DENSITY FUNCTION; PROTONATION; SEMICONDUCTING INDIUM GALLIUM ARSENIDE; THERMODYNAMICS;

LIGANDS;

IRON; IRON HYDROGENASE; PHOSPHINE;

ARTICLE; ATOM; CATALYSIS; CHEMICAL BOND; CHEMICAL REACTION; CHEMICAL STRUCTURE; COMPARATIVE STUDY; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ELECTRON; ENZYME ACTIVE SITE; ENZYME ACTIVITY; KINETICS; PROTON TRANSPORT; STEREOCHEMISTRY; THERMODYNAMICS;

CATALYTIC DOMAIN; HYDROGENASE; KINETICS; MODELS, MOLECULAR; PROTONS; THERMODYNAMICS;

EID: 68249141241     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja902727z     Document Type: Article

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