Computational studies of the H-cluster of Fe-only hydrogenases: Geometric, electronic, and magnetic properties and their dependence on the [Fe 4S4] cubane

Inorganic Chemistry

Volumn 44, Issue 25, 2005, Pages 9322-9334

  Fiedler, Adam T ^a   Brunold, Thomas C ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FERROUS ION; FERROUS SULFIDE; HYDROGENASE; IRON HYDROGENASE; IRON SULFUR PROTEIN;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; MAGNETISM;

COMPUTER SIMULATION; ELECTRONS; FERROUS COMPOUNDS; HYDROGENASE; IRON-SULFUR PROTEINS; MAGNETICS; MODELS, CHEMICAL;

EID: 29544449553     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic050946f     Document Type: Article

References (116)

1. Abbreviations used: ADF, Amsterdam density functional; AF, anti-ferromagnetic; BS, broken symmetry; CI, configuration interaction; CP-SCF, coupled-perturbed self-consistent field; DFT, density functional theory; ENDOR, electron nuclear double resonance; EPR, electron paramagnetic resonance; F, ferromagnetic; FeHase, Fe-only hydrogenase; FTIR, Fourier transform infrared; HOMO, highest-occupied molecular orbital; HS, high spin; INDO/S, intermediate neglect of differential overlap, spectroscopic parametrization; HOMO, highest occupied molecular orbital; LS, low spin; LUMO, lowest unoccupied molecular orbital; MO, molecular orbital; pdt, propanedithiolate; SOC, spin-orbit coupling; SOMO, singly occupied molecular orbital; ZORA, zeroth-order regular approximation.
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