20th Annual Student Research Conference
Science
Modeling Competitive P-F and P-Cl Bond Cleavage in a Chemical Warfare Agent Simulant
Nathan Birhanu
Dr. Eric V. Patterson, Faculty Mentor
The majority of chemical nerve agents are organophosphorus (V) species that attack the enzyme acetylcholinesterase. Of the organophosphorus nerve agent species, one of the most toxic is VX. Like other organophosphorus nerve agents, it is susceptible to attack by nucleophiles. When hydroxide is the nucleophile, the result is competitive cleavage of the P-O bond or the P-S bond. Unfortunately, the product of P-S bond cleavage remains toxic. However, when hydroperoxide is the nucleophile, exclusive P-S bond cleavage is observed. To better interpret the complex chemistry of VX, a greatly simplified model for VX will be studied using computational chemical methods. Results from this study will be applied to provide a better understanding of the chemistry of VX.
Keywords: VX, Chemical Warfare, Organophosphorus, Acetylcholinesterase, Nerve Agents, Toxic, Simulant, Chemistry
Topic(s):Chemistry
Presentation Type: Oral Paper
Session: 61-3
Location: VH 1212
Time: 3:15 pm