Novel oxorhenium complex of 4,5-diaza-fluoren-9-one-synthesis, spectroscopic characterization, X-Ray structure and DFT calculations

The paper presents a combined experimental and computational study of the dinuclear oxorhenium(V) complex incorporating 4,5-diaza-fluoren-9-one (dafone). The complex has been studied by IR, UV–vis spectroscopy and X-ray crystallography. The electronic structure of [Re2O3Br4(dafone)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.