Novel oxorhenium complex of 2-(2-pyridyl)-4-methylthiazole-5-carboxylic acid – Synthesis, spectroscopic characterization, X-ray structure and DFT calculations

The reaction of the complex [ReOBr3(AsPh3)2] with 2-(2-pyridyl)-4-methylthiazole-5-carboxylic acid (pmtca) has been examined and novel dinuclear rhenium oxocomplex – [{ReOBr2(pmtca)2}2(μ-O)]·Me2CO·2H2O with a linear OReOReO backbone – has been obtained. The complex has been studied by IR, UV–Vis spectroscopy and X-ray crystallography. The electronic structure of [{ReOBr2(pmtca)2}2(μ-O)] 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 simple synthetic route to [{ReOBr2(pmtca)2}2(μ-O)] has been established.
► The complex was characterised by IR, UV-Vis spectroscopy and X-ray crystallography.
► The spectroscopic features of the dimer was investigated by DFT and TD-DFT.