20th Annual Student Research Conference
Science
ADMP Calculations on the Hydroperoxidolysis of a VX Model Compound
Joshua M. Blechle
Dr. Eric V. Patterson, Faculty Mentor
A model VX-compound, O,S-dimethyl methylphosphonothiolate, was found to exhibit an unexpected intermolecular shift in previous work published by the Patterson group. The model compound, which is similar to the chemical warfare agent VX, has been studied using the MP2/6-31+G*//MPW1K/MIDI! level of quantum theory. In the previous work an unprecedented oxygen transfer was found when the model system was attacked by the hydroperoxide anion. While the energies in the prior work were corrected for solvation effects, the geometries were determined in the gas phase and within the Born-Oppenheimer approximation. The current work will reexamine the reaction of hydroperoxide with O,S-dimethyl methylphosphonothiolate using aqueous-phase geometries in an attempt to confirm the oxygen transfer. Atom-centered density matrix propagation (ADMP) calculations will be used to explore the dynamics of the rearrangement. This work will clarify previous results and be extended to provide a better understanding of the chemistry of VX itself.
Keywords: Quantum Chemistry, VX Compound
Topic(s):Chemistry
Presentation Type: Oral Paper
Session: 61-4
Location: VH 1212
Time: 3:30 pm