Quantum Calculations of VX Ammonolysis and Hydrolysis Pathways via Hydrated Lithium Nitride
| Autor: | Chad Priest, Mark K. Kinnan, Susan B. Rempe, Calen J. Leverant, Jeffery A. Greathouse |
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| Rok vydání: | 2021 |
| Předmět: |
Models
Molecular QH301-705.5 Ab initio Lithium Article VX Catalysis Hartree–Fock Inorganic Chemistry chemistry.chemical_compound Nucleophile Ammonia Computational chemistry Molecule Chemical Warfare Agents Biology (General) Physical and Theoretical Chemistry Lithium nitride QD1-999 Molecular Biology Alkaline hydrolysis density functional theory Spectroscopy chemical warfare agent Aqueous solution Chemistry Hydrolysis Organic Chemistry Water Organothiophosphorus Compounds General Medicine aminolysis decontamination Computer Science Applications Kinetics Reagent Lithium Compounds Quantum Theory Hydroxide base hydrolysis |
| Zdroj: | International Journal of Molecular Sciences International Journal of Molecular Sciences, Vol 22, Iss 8653, p 8653 (2021) Volume 22 Issue 16 |
| ISSN: | 1422-0067 |
| Popis: | Recently, lithium nitride (Li3N) has been proposed as a chemical warfare agent (CWA) neutralization reagent for its ability to produce nucleophilic ammonia molecules and hydroxide ions in aqueous solution. Quantum chemical calculations can provide insight into the Li3N neutralization process that has been studied experimentally. Here, we calculate reaction-free energies associated with the Li3N-based neutralization of the CWA VX using quantum chemical density functional theory and ab initio methods. We find that alkaline hydrolysis is more favorable to either ammonolysis or neutral hydrolysis for initial P-S and P-O bond cleavages. Reaction-free energies of subsequent reactions are calculated to determine the full reaction pathway. Notably, products predicted from favorable reactions have been identified in previous experiments. |
| Databáze: | OpenAIRE |
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