2012 Student Research Conference:
25th Annual Student Research Conference

Mechanism of Aqueous Hydroperoxidolysis of O,S-Dimethyl Methylphosphonothiolate
Brittany M. Curtis
Dr. Eric V. Patterson, Faculty Mentor

O-ethyl S-(2-diisopropylamino)ethyl methylphosphonothioate (VX) is a V-series nerve agent used in chemical warfare which can cause convulsions and death by inhibiting acetylcholinesterase. To date, the United States Army has destroyed 88 percent of stockpiled agent, by first neutralizing it with sodium hydroxide followed by oxidation of the hydrolysate produced in the neutralization step. Previously, it has been shown that the hydroperoxide anion is a more effective nucleophile for the neutralization of VX, and the mechanism of hydroperoxidolysis has been thoroughly studied via gas-phase calculations and mass spectrometry. However, the precise mechanism of hydroperoxidolysis in aqueous solution remains unknown. The purpose of this experiment is to study the effects of the solvent during the hydroperoxidolysis of VX through computational methods.

Keywords: chemistry, computational methods, chemical warfare agent, aqueous, mechanism, hydroperoxidolysis

Topic(s):Chemistry

Presentation Type: Oral Paper

Session: 104-5
Location: MG 2090
Time: 9:00

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