title: Spectroscopic and crystallographic evidence for the N-protonated FeIFeI azadithiolate complex related to the active site of Fe-only hydrogenases.
abstract: The complex [{(mu-SCH2)2N(CH2C6H4-2-Br)}Fe2(CO)6] and its N-protonated species, as structural models of the Fe-only hydrogenase active site, were identified spectroscopically and crystallographically, and their molecular structures show the 0.04-0.1 A lengthening of the three N-C bonds and an intramolecular HBr contact (2.82 Angstroms) in the crystalline state of the N-protonated species.
authors.affiliation: State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian, P. R. China.
authors.forename: Fujun
authors.initials: F
authors.lastname: Wang
authors.forename: Mei
authors.initials: M
authors.lastname: Wang
authors.forename: Xiaoyang
authors.initials: X
authors.lastname: Liu
authors.forename: Kun
authors.initials: K
authors.lastname: Jin
authors.forename: Weibing
authors.initials: W
authors.lastname: Dong
authors.forename: Guanghua
authors.initials: G
authors.lastname: Li
authors.forename: Björn
authors.initials: B
authors.lastname: Akermark
authors.forename: Licheng
authors.initials: L
authors.lastname: Sun
mesh_terms: D001665:Binding Sites; D003461:Crystallography; D006864:Hydrogenase / Q000737:chemistry*; D007506:Iron-Sulfur Proteins / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011522:Protons; D013055:Spectrophotometry, Infrared; D013438:Sulfhydryl Compounds / Q000737:chemistry*
chemical_list: D007506:Iron-Sulfur Proteins; D011522:Protons; D013438:Sulfhydryl Compounds; C118830:iron hydrogenase; D006864:Hydrogenase