SYNTHESIS, CRYSTAL STRUCTURE AND THEORETICAL CHARACTERIZATION OF BIS(4-METHYLBENZOATO-κ2O,O′)(4,4′-DIMETHYL-2,2′-BIPYRIDINE-κ2N,N′)COPPER(II)

A new copper(II) carboxylate–bipyridine complex, bis(4-methylbenzoato-κ2O,O′)(4,4′-dimethyl-2,2′-bipyridine-κ2N,N′)copper(II), [Cu(4-mba)2(dmbpy)] (4-mba = 4-methylbenzoate; dmbpy = 4,4′-dimethyl-2,2′-bipyridine), is synthesized and structurally characterized by single crystal X-ray diffraction, which revealed a distorted octahedral coordination geometry. Intermolecular interactions are investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, which demonstrated the contributions of hydrogen bonding, C–H⋯π, and π⋯π stacking interactions to the crystal packing. Density functional theory calculations at the B3LYP/LANL2DZ level are performed to optimize the molecular structure. Frontier molecular orbital, molecular electrostatic potential, and reduced density gradient analyses are used to examine the electronic properties, charge distribution and non-covalent interactions of the complex.