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

Abstract In this work, we focus on the synthesis and physicochemical characterization of four mononuclear copper (I) complexes with π-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.