title: On the electronic structure of the hydrogenase H-cluster.
abstract: 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.
authors.affiliation: Department of Chemistry and Biochemistry, Montana State University, Bozeman, MT 59718, USA.
authors.forename: David E
authors.initials: DE
authors.lastname: Schwab
authors.forename: Cedric
authors.initials: C
authors.lastname: Tard
authors.forename: Eric
authors.initials: E
authors.lastname: Brecht
authors.forename: John W
authors.initials: JW
authors.lastname: Peters
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Pickett
authors.forename: Robert K
authors.initials: RK
authors.lastname: Szilagyi
mesh_terms: 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
chemical_list: D008024:Ligands; D006864:Hydrogenase