A Crystallographic, Spectroscopic, Thermal, and DFT Investigation of Mixed Ligand Cu(II) Complexes of 2-benzoylbenzoate

Two mixed ligand complexes of copper(II)-2-benzoylbenzoate (bba) with pyridazine and 4-picoline, namely bis(2-benzoylben- zoate)di(pyridazine)copper(II) 1 and bis(2-benzoylbenzoate)bis(4-picoline)copper(II) 2, have been synthesized and characterized by X-ray crystallography. Complexes 1 and 2 crystallize in the monoclinic P21/c space groups. The calculated frequency shifts have shown that the participation of carboxylate groups in coordination to the metal centers in monodentate fashion (?(OCO) > 200 cm-1). The structural features of the complexes have been further studied by DFT/X3LYP extended hybrid functional. The thermal behavior of the complexes was studied by means of simultaneous thermogravimetry, differental thermogravimetry, and differential thermal analysis methods in a static air atmosphere.