Energetics and Dynamics of the Reactions of O(3P) with Dimethyl Methylphosphonate and Sarin

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 113; no. 49; pp. 13752 - 13761
• Main Authors: Conforti, Patrick F, Braunstein, Matthew, Dodd, James A
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 10.12.2009
• Subjects: A: Molecular Structure, Quantum Chemistry, General Theory; Cholinesterase Inhibitors; Hydrogen - chemistry; Models, Molecular; Molecular Dynamics Simulation; Organophosphorus Compounds - chemistry; Phosphates - chemistry; Sarin - chemistry; Thermodynamics

Electronic structure and molecular dynamics calculations were performed on the reaction systems O(3P) + sarin and O(3P) + dimethyl methylphosphonate (DMMP), a sarin simulant. Transition state geometries, energies, and heats of reaction for the major reaction pathways were determined at several level...