Tricarbonyl rhenium complex of 2,2′-bis(4,5-dimethylimidazole) — Synthesis, spectroscopic characterization, X-ray structure and DFT calculations

The paper presents a combined experimental and computational study of the tricarbonyl rhenium(I) complex incorporating 2,2′-bis(4,5-dimethylimidazole) (tmbiimH2). The complex has been studied by IR, UV–Vis spectroscopy and X-ray crystallography. The electronic structure of [Re(CO)3(tmbiimH2)Cl] has been calculated with the density functional theory (DFT) method, and the electronic spectrum of the complex was investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ.