Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of novel mononuclear Re(V) complex with imidazole-derived ligand

The paper presents a combined experimental and computational study of the mononuclear oxorhenium(V) complex [ReOBr(hmbzim)(PPh3)2]Br·MeCN·H2O. The compound has been studied by IR, UV-Vis spectroscopy and X-ray crystallography. The electronic structure of [ReOBr(hmbzim)(PPh3)2]+ 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.

A novel mononuclear oxorhenium(V) complex [ReOBr(hmbzim)(PPh3)2]Br·MeCN·H2O has been synthesized by IR, UV-Vis spectroscopy and X-ray crystallography. The electronic structure of [ReOBr(hmbzim)(PPh3)2]+ 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.Figure optionsDownload as PowerPoint slideResearch Highlights
► A novel mononuclear Re(V) oxocomplex of imidazole-derived ligand was synthesized.
► The compound was identified by IR, UV-Vis spectroscopy and X-ray analysis.
► The spectroscopic features of the complex were investigated by DFT and TDDFT.