Theoretical and experimental study of mononuclear Cu(II) acetate-bipyridine complex

Abstract

Cu(II) acetate-bipyridine complex has been synthesized. A series of experimental and theoretical spectroscopic studies was carried out for the freshly prepared sample. The local atomic and electronic structure was theoretically analyzed based on functional density theory and the structural models of the complex was obtained for various solvents. IR and XANES spectra were experimentally measured and modelled in the framework of functional density theory in a generalized gradient approximation to provide information on the chemical bond and local surroundings of copper. The powder X-ray pattern of the Cu(II) complex was obtained. The measured ESR spectra of the acetate-bipyridine complex at room temperature for the solid sample and solution in DMF confirms the formation of the mononuclear square planar complex.