Density Functional Theory Calculations and Exploration of a Possible Mechanism of N2 Reduction by Nitrogenase

Journal of the American Chemical Society

Volumn 126, Issue 8, 2004, Pages 2588-2601

  Huniar, Uwe ^a   Ahlrichs, Reinhart ^a   Coucouvanis, Dimitri ^b  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; BONDING; CATALYSIS; CRYSTALLOGRAPHY; ENZYMES; OXYGEN; PROBABILITY DENSITY FUNCTION; REDOX REACTIONS; REDUCTION;

AQUATION; DENSITY FUNCTIONAL THEORY (DFT);

NITROGEN;

GLYCOL; IMIDAZOLE DERIVATIVE; IRON; NITROGEN; NITROGENASE; SELENIUM DERIVATIVE; SULFUR DERIVATIVE;

ARTICLE; BINDING AFFINITY; CHEMICAL BOND; DENSITY FUNCTIONAL THEORY; ENERGY; ENZYME MECHANISM; MOLECULAR INTERACTION; MOSSBAUER SPECTROSCOPY; REDUCTION;

CRYSTALLOGRAPHY, X-RAY; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLYBDOFERREDOXIN; NITROGEN; NITROGENASE; OXIDATION-REDUCTION; THERMODYNAMICS;

EID: 1542276760     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja030541z     Document Type: Article

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