Synthesis, physicochemical properties, crystal molecular structure and DFT investigation of an organobismuth(III) bis(dimethyldithiocarbamate) and its organolithium precursor

Abstract Two new organobismuth(III) dimethyldithiocarbamates, i.e. [2-(Me2NCH2)C6H4]Bi(Cl)(S2CNMe2) (4) and [2-(Me2NCH2)C6H4]Bi(S2CNMe2)2 (5), were obtained and their potential use as single source precursors for obtaining Bi2S3 was investigated. Compound 5 shows clean decomposition to Bi2S3 in the 220–320 °C temperature range, while in the case of 4 decomposition is plagued by a potential redistribution process. DFT, NBO and Hirshfeld surface analyses were carried out for the starting material [2-(Me2NCH2)C6H4]Li (1) and the new compound 5 in order to understand the nature of intra- and intermolecular bonding interactions and the results were compared with those observed experimentally by single crystal X-ray diffraction.