Modulation of the electronic structure and the Ni-Fe distance in heterobimetallic models for the active site in [NiFe]hydrogenase

Proceedings of the National Academy of Sciences of the United States of America

Volumn 102, Issue 51, 2005, Pages 18280-18285

  Zhu, Wenfeng ^a,b   Marr, Andrew C ^a   Wang, Qiang ^a   Neese, Frank ^c   Spencer, Douglas J E ^a   Blake, Alexander J ^a   Cooke, Paul A ^a   Wilson, Claire ^a   Schröder, Martin ^a  

^a UNIVERSITY OF NOTTINGHAM   (United Kingdom)

^b TSINGHUA UNIVERSITY   (China)

^c MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

Density functional theory calculations; Hydrogenase; Iron; Nickel; Thiolates

Indexed keywords

1,2 DIPHENYLPHOSPHINOETHANE; 1,3 PROPANEDITHIOLATE; BENZYLIDENEACETONE; BIS(2 MERCAPTOETHYL) 1,2 DIMERCAPTOETHANE; HYDROGENASE; IRON COMPLEX; N,N' DIMETHYL N,N' BIS(2 MERCAPTOETHYL) BIS(AMINOETHYL)SULFIDE; NICKEL COMPLEX; NICKEL IRON HYDROGENASE; PHOSPHINE DERIVATIVE; THIOL DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL BOND; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DESULFOVIBRIO DESULFURICANS; DESULFOVIBRIO FRUCTOSOVORANS; DESULFOVIBRIO GIGAS; DESULFOVIBRIO VULGARIS; ELECTRON; ELECTRONIC STRUCTURE; ENZYME ACTIVE SITE; NONHUMAN; PRIORITY JOURNAL; STEREOCHEMISTRY;

BINDING SITES; ELECTRONICS; HYDROGENASE; IRON; MODELS, MOLECULAR; NICKEL; PROTEIN STRUCTURE, TERTIARY;

DESULFOVIBRIO DESULFURICANS; DESULFOVIBRIO FRUCTOSOVORANS; DESULFOVIBRIO GIGAS; DESULFOVIBRIO VULGARIS;

EID: 29544439878     PISSN: 00278424     EISSN: None     Source Type: Journal    
DOI: 10.1073/pnas.0505779102     Document Type: Article

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