Solvolysis of chemical warfare agent VX is more efficient with hydroxylamine anion: A computational study

Journal of Molecular Graphics and Modelling

Volumn 28, Issue 2, 2009, Pages 177-182

  Khan, Md Abdul Shafeeuulla ^a   Kesharwani, Manoj K ^a   Bandyopadhyay, Tusar ^b   Ganguly, Bishwajit ^a  

^a CSIR CENTRAL SALT AND MARINE CHEMICALS RESEARCH INSTITUTE   (India)

^b BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

Nucleophiles; Ab initio calculations; Hydroxylamine anion; Nerve agent; VX

Indexed keywords

AB INITIO CALCULATIONS; ACTIVATION BARRIERS; ANOMERIC EFFECT; CHEMICAL WARFARE AGENTS; COMPUTATIONAL STUDIES; CONFORMATIONAL SEARCH; ENERGY CONFORMATION; HYDROXYLAMINE ANION; MOLECULAR FORCE FIELD; MONTE CARLO; NERVE AGENT; NON-TOXIC PRODUCTS; NUCLEOPHILIC OXYGEN; RATE DETERMINING STEP; SEARCH METHOD; VX;

CHEMICAL WARFARE; CONFORMATIONS; DENSITY FUNCTIONAL THEORY; INDUSTRIAL CHEMICALS; IONS; MOLECULAR ORBITALS; NUCLEOPHILES; OXYGEN; SOLVENTS;

AMINES;

CHEMICAL WARFARE AGENT; HYDROXYLAMINE; NUCLEOPHILE;

ARTICLE; CHEMICAL REACTION; CHEMICAL STRESS; ENERGY; MONTE CARLO METHOD; PRIORITY JOURNAL; SOLVOLYSIS;

ANIONS; CHEMICAL WARFARE AGENTS; COMPUTATIONAL BIOLOGY; HYDROXYLAMINE; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; SOLUBILITY;

EID: 70349311635     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2009.06.004     Document Type: Article

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