Spectroscopic and crystallographic evidence for the N-protonated Fe~IFe~I azadithiolate complex related to the active site of Fe-only hydrogenases

摘要

The complex [{(μ-SCH_2)_2N(CH_2C_6H_4-2-Br)}Fe_2(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 H···Br contact (2.82 A) in the crystalline state of the N-protonated species.