Synthesis and Mass Spectral Analysis of HD Degradation Products: A Computational Elucidation Of The Results
EDGEWOOD CHEMICAL BIOLOGICAL CENTER ABERDEEN PROVING GROUND MD
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Degradation products that could reasonably form upon storage of sulfur mustard have been synthesized and analyzed by GCMS. Elucidation of the fragmentation pathways was accomplished by means of B3LYP6-31Gd calculations. Sulfur mustard, HD or bis2- chloroethylsulfide 1 was first introduced as a chemical warfare agent in WW1. Its production has continued to the present, most horrifically against civilians in the 1980s Iran-Iraq war. Due to its ease of synthesis and stockpiling by several countries, its exploitation by terrorists remains an alarming possibility. Numerous publications exist concerning the pathways and products of sulfur mustard degradation under both field and laboratory conditions. One compound, 2, has been identified spectroscopically in ton containers in quantities approaching 3 however, direct confirmation of its presence has not been determined using an authentic synthetic sample. In order to thoroughly study the degradation products of 1, 2and ten related sulfides, sulfoxides and sulfones that could reasonably form in the degradation and manufacture of 1 were prepared.
- Organic Chemistry
- Logistics, Military Facilities and Supplies
- Chemical, Biological and Radiological Warfare
- Atomic and Molecular Physics and Spectroscopy