Aristotle University of Thessaloniki, Faculty of Chemistry, Inorganic Chemistry Laboratory, P.O. Box 135, GR-541 24 Thessaloniki, Greece.
Dalton Trans. 2013 Feb 28;42(8):2755-64. 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(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.
一系列铜（I）卤化物与 1,10-菲啰啉和杂环硫代酰胺吡啶-2(1H)-硫酮（py2SH）、嘧啶-2(1H)-硫酮（pymtH）、4,6-二甲基嘧啶-2(1H)-硫酮（dmpymtH）、1,4,5,6-四氢嘧啶-2-硫酮（tHpymtH）、1,3-咪唑烷-2-硫酮（imtH(2)) 和 4,5-二苯基-2-噁唑硫醇（dpoxtH）的一系列发光混合配体配合物已被合成和表征。通过单晶 X 射线衍射确定了两个代表性化合物的分子结构。单核配合物的金属处于扭曲的四面体形环境中，由螯合 1,10-菲啰啉的两个 N 原子、硫代酰胺的硫酮-S 原子和卤素原子包围。通过密度泛函计算研究了[CuI(phen)(py2SH)]的分子结构、电子和光物理性质以及金属-配体相互作用的能量。
