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.

Graphical AbstractThe paper presents a combined experimental and computational study of the tricarbonyl rhenium(I) complex incorporating 2,2′-bis(4,5-dimethylimidazole) (tmbiimH2). The compound has been identified by elemental analysis, IR, UV–Vis spectroscopy and X-ray crystallography. The electronic spectrum of the complex has been investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ.Figure optionsDownload full-size imageDownload as PowerPoint slide