2009 Student Research Conference:
22nd Annual Student Research Conference

Computational Studies on the Reduction of Chemical Warfare Agent Simulants
Joshua M. Blechle
Dr. Eric V. Patterson, Faculty Mentor

The mechanism for the neutralization of chemical warfare agent simulants due to aqueous one-electron reduction has been studied using computational chemistry. Published experimental data concludes that the process through which this destruction occurs follows the same mechanism for a series of six simulants, which differ only in the identity of the leaving group. The goal of this project is to test the validity of this assumption. Density functional theory stationary-point calculations and atom-centered density matrix propagation (ADMP) molecular dynamics simulations, at the M052X/6-31+G(d,p) level of theory, were used to map the static and dynamic potential energy surfaces after the addition of an electron. Preliminary results predict that all the simulants will follow the proposed mechanism, except for one. This work will ultimately provide an accurate mechanism of the reduction and allow for an enhanced understanding of the chemistry of chemical warfare agents.

Keywords: Computational, Warfare Agents


Presentation Type: Oral Paper

Session: 8-1
Location: VH 1236
Time: 8:15

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