Synthesis, Spectroscopy, X-ray Crystallography, and DFT Studies of Dichlorobis[1-(allyl)-1H-imidazole-kappa N-3]copper(II)

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 center dot center dot center dot Cl interactions. TD-DFT computations imply that the electronic transitions were mainly arisen from the beta-spin molecular orbitals.