Isomerization and decomposition of a model nerve agent: A computational analysis of the reaction energetics and kinetics of dimethyl ethylphosphonate

Journal of Physical Chemistry A

Volumn 114, Issue 39, 2010, Pages 10717-10725

  Mandal, Debasish ^a   Mondal, Bhaskar ^a   Das, Abhijit K ^a  

^a DEPARTMENT OF MATERIALS SCIENCE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATION OF RATE CONSTANTS; CBS-QB3; COMPUTATIONAL ANALYSIS; CONFORMATIONAL ISOMERS; DECOMPOSITION REACTION; ENTHALPIES OF FORMATION; EXPERIMENTAL DATA; GAS-PHASE ISOMERIZATION; HIGH-PRESSURE LIMITS; HIGHER TEMPERATURES; NERVE AGENTS; REACTION ENERGETICS; REACTION MECHANISM; REACTION PATHWAYS; RICE-RAMSPERGER-KASSEL-MARCUS; STABLE CONFORMERS; TEMPERATURE RANGE; TRANSFER REACTION;

ACTIVATION ENERGY; ISOMERIZATION; ISOMERS; REACTION KINETICS;

RATE CONSTANTS;

DIMETHYL ETHYLPHOSPHONATE; ORGANOPHOSPHORUS COMPOUND;

ARTICLE; CHEMISTRY; KINETICS; MOLECULAR DYNAMICS; THERMODYNAMICS;

KINETICS; MOLECULAR DYNAMICS SIMULATION; ORGANOPHOSPHORUS COMPOUNDS; THERMODYNAMICS;

EID: 77957291637     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp106270d     Document Type: Article

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