title: Copper(I) complexes of 1,10-phenanthroline and heterocyclic thioamides: an experimental and theoretical (DFT) investigation of the photophysical characteristics.
abstract: A series of luminescent mixed ligand complexes of copper(I) halides with 1,10-phenanthroline and the heterocyclic thioamides pyridine-2(1H)-thione (py2SH), pyrimidine-2(1H)-thione (pymtH), 4,6-dimethylpyrimidine-2(1H)-thione (dmpymtH), 1,4,5,6-tetrahydropyrimidine-2-thione (tHpymtH), 1,3-imidazolidine-2-thione (imtH(2)) and 4,5-diphenyl-2-oxazolethiol (dpoxtH) have been synthesized and characterized. The molecular structures of two representative compounds have been established by single-crystal X-ray diffraction. The mononuclear complexes feature the metal in a distorted tetrahedral environment surrounded by the two N atoms of the chelating 1,10-phenanthroline, the thione-S atom of the thioamide, and the halogen atom. The molecular structure, the electronic and photophysical properties and the energetics of the metal-ligand interactions for [CuI(phen)(py2SH)] have been studied by means of density functional calculations.
authors.affiliation: Aristotle University of Thessaloniki, Faculty of Chemistry, Inorganic Chemistry Laboratory, P.O. Box 135, GR-541 24 Thessaloniki, Greece.
authors.forename: Ioannis
authors.initials: I
authors.lastname: Papazoglou
authors.forename: Philip J
authors.initials: PJ
authors.lastname: Cox
authors.forename: Anastasios G
authors.initials: AG
authors.lastname: Papadopoulos
authors.forename: Michael P
authors.initials: MP
authors.lastname: Sigalas
authors.forename: Paraskevas
authors.initials: P
authors.lastname: Aslanidis
mesh_terms: D003300:Copper / Q000737:chemistry*; D006571:Heterocyclic Compounds / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D010618:Phenanthrolines / Q000737:chemistry*; D055668:Photochemical Processes; D011789:Quantum Theory; D013854:Thioamides / Q000737:chemistry*
chemical_list: D006571:Heterocyclic Compounds; D009942:Organometallic Compounds; D010618:Phenanthrolines; D013854:Thioamides; D003300:Copper; C025205:1,10-phenanthroline