Crystal structure, spectroscopic characterization and computational studies of a Re(I) tricarbonyl-diimine complex with the N,N′-bis(2-methylbenzaldehyde)-1,2-diiminoethane Schiff base

Abstract

The synthesis, structure and spectroscopic properties of a tricarbonylrhenium(I) complex with the N,N′-bis(2-methylbenzaldehyde)-1,2-diiminoethane Schiff base ligand have been investigated. This complex was characterized by FT-IR, NMR, UV–Vis spectroscopy and X-ray crystallography. Optimized geometric parameters and electronic properties of the synthesized compound and some similar Re(I) tricarbonyl complexes were obtained. The low lying electronic transition energies of the complexes have been determined with the time dependent density functional theory method. The calculations showed that in the complexes the HOMOs cover the Re atom, carbonyl groups and chlorine p orbitals, while the LUMOs are mainly localized on the diimine ligand as a π∗ orbital.