Tricarbonyl rhenium(I) complex of benzothiazole – Synthesis, spectroscopic characterization, X-ray crystal structure and DFT calculations

The paper presents a combined experimental and computational study of a novel tricarbonyl rhenium(I) complex with benzothiazole ligand – [Re(CO)3(bt)2Cl]. The compound has been characterized by structural (single-crystal X-ray diffraction) and spectroscopic (IR, NMR, MS, UV–vis) methods. DFT and time-dependent DFT (TDDFT) calculations have been also carried out and the UV–vis spectrum of the complex has been discussed on this basis.