2008/03/12 by Kelly A. Daniel, Laura A. Kopff, Eric V. Patterson · 1 citation
Agricultural and Biological Sciences · Chemistry · Medicine · #Pesticide Exposure and Toxicity #Free Radicals and Antioxidants #Cholinesterase and Neurodegenerative Diseases
paper · doi:10.1002/poc.1333
openalex publication_date 2008/03/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/05/21
Abstract The reaction of the chemical warfare agent VX with hydroxide and hydroperoxide has been studied using a combination of correlated molecular orbital and density functional theory. It is found that the alkaline hydrolysis leads to a mixture of neurotoxic and non‐toxic products while hydroperoxidolysis leads to exclusive formation of non‐toxic products. Natural bond orbital (NBO) analysis is used to rationalize the observation that hydroxide will attack opposite the alkoxide ligand, while hydroperoxide will attack opposite the thiolate. The current results are in good agreement with previous experimental and computational work and serve to clarify the mechanism for destruction of this highly potent nerve agent. Copyright © 2008 John Wiley & Sons, Ltd.