title: Dangling thiyl radical: stabilized in [PPh4]2[(bdt)W(VI)(O)(μ-S)2Cu(I)(SC6H4S•)].
abstract: The synthesis, crystal structure, and spectroscopic characterization of [PPh(4)](2)[(bdt)W(O)(S(2))Cu(SC(6)H(4)S(•))] (3; bdt = benzenedithiolate) relevant to the active site of carbon monoxide dehydrogenase are presented. Curiously, in 3, the copper(I) benzenemonothiolate subcenter possesses a dangling thiyl radical that is stabilized by a disulfido-bridged oxo tungsten dithiolene core. The benzenedithiolate ligand, which is generally bidentate in nature, acts as a bidentate and also as a monodentate in 3. The formation of an unusual dangling thiyl radical has been magnetically and spectroscopically identified and has been supported by the density functional theory level of calculation.
authors: Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208016, India.
authors: Moumita
authors: M
authors: Bose
authors: Golam
authors: G
authors: Moula
authors: Ameerunisha
authors: A
authors: Begum
authors: Sabyasachi
authors: S
authors: Sarkar
mesh_terms: D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D005609:Free Radicals / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D010084:Oxidation-Reduction; D014414:Tungsten / Q000737:chemistry*
chemical_list: D005609:Free Radicals; D009942:Organometallic Compounds; D003300:Copper; D014414:Tungsten