Synthesis, characterization, and theoretical calculations of mononuclear copper(II) benzoate complex with 2-propylimidazole, [Cu(PIM)2(PhCOO)2]

A mononuclear copper(II) complex, [Cu(PIM)2(PhCOO)2] (1) [where PIM = 2-propylimidazole] has been synthesized and characterized by elemental analysis, IR, UV–Vis, TGA, and single crystal X-ray diffraction. The structural analysis indicated that Cu(II) atom in the complex is six-coordinated in a distorted octahedral geometry by two N atoms from two 2-propylimidazole and four O atoms from two benzoate ligands. In addition, based on crystal structural data, quantum chemistry calculation in DFT/B3LYP level has been used to reoptimize and explore the electronic structure of the compound 1; time-dependent DFT (TD-DFT) calculations have also been performed in order to elucidate its spectroscopic properties. All parameters from the calculations are in well accordance with our experimental result.