Computational study of the electronic structure and magnetic properties of the Ni-C state in [NiFe] hydrogenases including the second coordination sphere

Journal of Biological Inorganic Chemistry

Volumn 17, Issue 8, 2012, Pages 1269-1281

  Kampa, Mario ^a   Lubitz, Wolfgang ^a   Van Gastel, Maurice ^a   Neese, Frank ^a  

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

Author keywords

Density functional theory; Electron paramagnetic resonance

Indexed keywords

COBALT; CYANIDE; CYSTEINE; HISTIDINE; HYDROGEN; IRON; NICKEL; NICKEL IRON HYDROGENASE; SULFUR; CARBON; COORDINATION COMPOUND; HYDROGENASE; NICKEL-IRON HYDROGENASE;

ANALYTICAL PARAMETERS; ARTICLE; CHEMICAL PARAMETERS; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; DESULFOVIBRIO VULGARIS; ELECTRON; ELECTRON SPIN RESONANCE; ELECTRONIC STRUCTURE; ENZYME ACTIVE SITE; ENZYME MECHANISM; ENZYME STRUCTURE; FOURIER TRANSFORM INFRARED PHOTOACOUSTIC SPECTROSCOPY; G TENSOR; GEOMETRY; HYDROGEN BOND; HYPERFINE COUPLING CONSTANT; INFRARED SPECTROMETRY; LIGAND BINDING; MAGNETISM; METAL BINDING; NICKEL CARBON STATE; NONHUMAN; OXIDATION; OXIDATION REDUCTION STATE; POLARIZATION; POTENTIAL ENERGY SURFACE; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM CHEMISTRY; SECOND COORDINATION SPHERE; STRUCTURE ANALYSIS; X RAY DIFFRACTION; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY;

DESULFOVIBRIO VULGARIS;

CARBON; COORDINATION COMPLEXES; ELECTRONS; HYDROGENASE; MAGNETICS; MODELS, MOLECULAR; NICKEL; QUANTUM THEORY;

EID: 84874974421     PISSN: 09498257     EISSN: 14321327     Source Type: Journal    
DOI: 10.1007/s00775-012-0941-9     Document Type: Article

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