Synthesis, Characterization and DFT-Based Investigation of a Novel Trinuclear Singly-Chloro Copper(II)-1 Complex

Abstract

A novel trinuclear copper(II) complex [Cu<inf>3</inf>(μ-Cl)<inf>2</inf>Cl<inf>4</inf>(1-Vim)<inf>6</inf>] with monodentate 1-vinylimidazole (1-Vim) and chloro ligands has been prepared and experimentally characterized by elemental analysis, thermogravimetry (TGA, DTG, DTA), X-ray single crystal diffractometry, TOF-MS and FT-IR spectroscopies. The electronic and structural properties of the complex were further investigated by DFT/TD-DFT methods. Density functional hybrid method (B3LYP) was applied throughout the calculations. The calculated UV-Vis results based on TD-DFT approach were simulated and compared with experimental spectrum. Based on the data obtained, DFT calculations have been found in reasonable accordance with experimental data.