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

Saczewski J; Frontera A; Gdaniec M; Brzozowski Z; Saczewski F; Tabin P; Quinonero D; Deya PM

Chemical Physics Letters, Vol.422, No.1-3, 234-239, 2006

DOI10.1016/j.cplett.2006.02.022 Export Citation

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

Saczewski J, Frontera A, Gdaniec M, Brzozowski Z, Saczewski F, Tabin P, Quinonero D, Deya PM

In this Letter, we describe the synthesis of several bis(thiocarbamoyl) disulfides that present interesting intramolecular S center dot center dot center dot N and S center dot center dot center dot 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. (c) 2006 Elsevier B.V. All rights reserved.