Synthesis, Structures, Properties and DFT Studies of a New Bicopper Complexe [Cu(Hdmg)<sub>4</sub>(Hdmg)(teda)]·6H<sub>2</sub>O

Abstract

A new copper complexe [Cu (Hdmg)4(teda)]6H2O(H2dmg=dimethyl glyoxime;teda=triethylenediamine) was synthesized by solution method of nickel nitrate with corresponding ligands. Single crystal X-ray diffraction analysis reveals that crystal belongs to monoclinic, space group C2/c. The Cu2+ is five-coordinated with five N atoms of two dmg molecules and one teda molecule. The pdc anions, as a bridging ligand, link two adjacent Cu ions, forming a dinuclear structure. The structures and properties of complexes have been characterized by elemental analysis and IR spectrum. We also studied the electronic structure and orbital energies of the title complex by DFT methods, and the results reveals that the energy gap between LUMO and HOMO is disappeared. CCDC: 952374