Saeidian, Hamid published the artcileHarmony of computational quantum chemistry and experimental chemistry: Comprehensive DFT studies, microsynthesis, and characterization of mustard gas polysulfide analogues, COA of Formula: C4H8Cl2S2, the publication is Journal of Molecular Structure (2018), 57-62, database is CAplus.
After microsynthesis, structures of mustard gas polysulfide analogs were characterized using electron impact (EI) mass spectrometry. General EI fragmentation pathways for such compounds are proposed. The structure of sulfur mustard (HD) and its two other polysulfide analogs have been examined through B3LYP/6-311++G(2d, 2p) calculations Geometrical anal. of HD shows that the calculated bond distances are satisfactorily comparable with exptl. results. Calculated NMR chem. shifts for HD also were compared with exptl. data, indicating good agreement both for 1H and 13C atoms. The vibrational frequencies of HD and polysulfide analogs have been precisely assigned. At the end, based on visual inspection of lowest unoccupied MOs and the relative difference in the total energies of their episulfonium ions, relative reactivity of HD and its polysulfide analogs were investigated.
Journal of Molecular Structure published new progress about 1002-41-1. 1002-41-1 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is 1,2-Bis(2-chloroethyl)disulfane, and the molecular formula is C4H8Cl2S2, COA of Formula: C4H8Cl2S2.
Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics