19th Annual Student Research Conference
Science
Computational Modeling of the Oxidative Destruction of a VX Simulant
Jennifer C. Serniak
Dr. Eric V. Patterson, Faculty Mentor
The nerve agent VX (O-ethyl S-(2-diisopropylamino)ethyl methylphosphonothiolate) is a viscous liquid that is a potent, irreversible acetylcholinesterase inhibitor. It is also a persistent, non-volatile liquid that is not easily neutralized using the same techniques that are effective against other nerve agents. While it is known that oxidation in aqueous or mixed solvents efficiently detoxifies VX, the mechanism for this oxidation is not well understood. O,S-dimethyl methylphosphonothiolate (1), a slightly less toxic simulant of VX, was used to model the oxidative chemistry of VX. Using computational chemistry we have studied the oxidation of compound 1. Our data indicate that there are two possible pathways for the oxidative destruction of VX and that one pathway is strongly favored over the other.
Keywords: VX, chemical warfare, computational, chemistry
Topic(s):Chemistry
Presentation Type: Oral Paper
Session: 26-3
Location: VH 1432
Time: 10:15