On the electronic structure of the hydrogenase H-cluster.
X-ray absorption spectroscopic measurements and density functional calculations suggest that the hydrogenase H-cluster is best described as an electronically inseparable 6Fe-cluster due to extensive delocalization of frontier molecular orbitals of the iron centres, sulfide and the non-innocent dithiolate ligands.
Schwab
David E
DE
Department of Chemistry and Biochemistry, Montana State University, Bozeman, MT 59718, USA.
Tard
Cedric
C
Brecht
Eric
E
Peters
John W
JW
Pickett
Christopher J
CJ
Szilagyi
Robert K
RK
D004583:Electrons; D006864:Hydrogenase / Q000737:chemistry*; D008024:Ligands; D008956:Models, Chemical; D008968:Molecular Conformation; D012680:Sensitivity and Specificity; D013057:Spectrum Analysis / Q000379:methods; D013237:Stereoisomerism; D014965:X-Rays
D008024:Ligands; D006864:Hydrogenase