Synthesis, spectroscopy, x-ray crystallography, and dft studies of dichlorobis [1-(allyl)-1h-imidazole-κn3] copper(II)

Abstract

Abstract—The synthesis and characterization of Cu(II) complex bearing N-allylimidazole as ligand have been described and studied by elemental analyses and spectroscopic (FT-IR, UV–Vis) measurements. Molecular structure of Cu(II)-N-allyl complex has been determined crystallographically. In order to support the experimental results, density functional theory calculations were performed at the B3LYP level. Single crystal X-ray structural analysis demonstrate that the metal ion adopts a seesaw coordination geometry arising from two imidazole nitrogen and two chlorides, and stabilization of the crystal structure was achieved by means of C–H···Cl interactions. TD-DFT computations imply that the electronic transitions were mainly arisen from the β-spin molecular orbitals.