Copper(i) complexes of 1,10-phenanthroline and heterocyclic thioamides: an experimental and theoretical (DFT) investigation of the photophysical characteristics?

Dalton Transactions Pub Date: 2012-11-27 DOI: 10.1039/C2DT32167J

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 (imtH2) 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.

Graphical abstract: Copper(i) complexes of 1,10-phenanthroline and heterocyclic thioamides: an experimental and theoretical (DFT) investigation of the photophysical characteristics
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