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.

Graphical abstractReaction of benzothiazole with Re(CO)5Cl afforded new rhenium(I) tricarbonyl complex Re(CO)3(bt)2Cl. Electronic structure, spectra and emission properties are explained by DFT and TDDFT studies.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The novel tricarbonyl rhenium(I) complex of benzothiazole was synthesized. ► The compound was investigated by spectroscopic methods and X-ray analysis. ► The electronic structure and spectroscopic features of fac-[Re(CO)3(bt)2Cl] were investigated by DFT and TDDFT methods.