Synthesis, spectroscopic characterization and theoretical studies of polypyridine homoleptic Cu (I) complexes

In this work, we focus on the synthesis and physicochemical characterization of four mononuclear copper (I) complexes with pi-conjugated ligands substituted by methyl groups of formulae [CuL2](+) with L = dmb, dmp, tmp and phen (dmb = 4,4'-dimethyl-2,2'-bipyridine; dmp = 5,6-dimethyl-1,10-phenanthroline; tmp = 3,4,7,8-tetramethyl-1,10-phenanthroline and phen = 1,10-phenanthroline). By TD-DFT it was possible to discuss and rationalize the geometry of the complexes and the origin of metal-to-ligand charge transfer in a square-planar distortion state. (C) 2021 Elsevier Ltd. All rights reserved.

Automated summary

This work focuses on the synthesis and physicochemical characterization of four mononuclear copper (I) complexes with pi-conjugated ligands substituted by methyl groups. The geometry of the complexes and the origin of metal-to-ligand charge transfer in a square-planar distortion state were discussed and rationalized using TD-DFT.