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.