Synthesis, X-ray structure analysis and computational studies of novel bis(thiocarbamoyl) disulfides with non-covalent S⋯N and S⋯S interactions

In this Letter, we describe the synthesis of several bis(thiocarbamoyl) disulfides that present interesting intramolecular S⋯N and S⋯S interactions. In one case, crystals suitable for X-ray characterization have been obtained. The non-covalent interactions have been studied analyzing the crystal structure and by means of high level density functional theory (DFT) calculations (RI-PB86/TZVP) using both 'atoms-in-molecules' (AIM) and natural bond orbital (NBO) analyses.