Copper(i) complexes of 1,10-phenanthroline and heterocyclic thioamides: an experimental and theoretical (DFT) investigation of the photophysical characteristicsCCDC 886635 (3) and 886634 (7). For crystallographic data in CIF or other electronic format see DOI: 10.1039/c2dt32167j

• Main Authors: Papazoglou, Ioannis, Cox, Philip J, Papadopoulos, Anastasios G, Sigalas, Michael P, Aslanidis, Paraskevas
• Format: Article
• Language: English
• ISSN: 1477-9226; 1477-9234
• DOI: 10.1039/c2dt32167j

A series of luminescent mixed ligand complexes of copper( i ) halides with 1,10-phenanthroline and the heterocyclic thioamides pyridine-2(1 H )-thione (py2SH), pyrimidine-2(1 H )-thione (pymtH), 4,6-dimethylpyrimidine-2(1 H )-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. Luminescent complexes of type [CuX(phenanthroline)(thione)] have been synthesized and characterized and their electronic and photophysical properties as well as the energetics of the metal-ligand interactions have been investigated by means of density functional calculations.