title: [FeFe] hydrogenase active site modeling: a key intermediate bearing a thiolate proton and Fe hydride.
abstract: The first di-protonated [FeFe] hydrogenase model relevant to key intermediates in catalytic hydrogen production is reported. The complex bearing the S-proton and Fe-hydride is structurally and spectroscopically characterized as well as studied by DFT calculations. The results show that the thiolate sulfur can accept protons during the catalytic routes.
authors.affiliation: Institute of Chemistry, Academia Sinica, Nankang, Taipei 115, Taiwan.
authors.forename: Yu-Chiao
authors.initials: YC
authors.lastname: Liu
authors.forename: Kai-Ti
authors.initials: KT
authors.lastname: Chu
authors.forename: Ruei-Lin
authors.initials: RL
authors.lastname: Jhang
authors.forename: Gene-Hsiang
authors.initials: GH
authors.lastname: Lee
authors.forename: Ming-Hsi
authors.initials: MH
authors.lastname: Chiang
mesh_terms: D002384:Catalysis; D020134:Catalytic Domain; D006864:Hydrogenase / Q000737:chemistry*; D058085:Iron Compounds / Q000737:chemistry*; D008958:Models, Molecular; D011522:Protons; D013457:Sulfur Compounds / Q000737:chemistry*
chemical_list: D058085:Iron Compounds; D011522:Protons; D013457:Sulfur Compounds; D006864:Hydrogenase