Aminolysis of a model nerve agent: A computational reaction mechanism study of O, S-dimethyl methylphosphonothiolate

Journal of Physical Chemistry A

Volumn 116, Issue 32, 2012, Pages 8382-8396

  Mandal, Debasish ^a   Sen, Kaushik ^a   Das, Abhijit K ^a  

^a DEPARTMENT OF MATERIALS SCIENCE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AMINOLYSIS; BASIS SETS; BOND-ORDER ANALYSIS; CATALYTIC ROLE; CONDUCTOR LIKE SCREENING MODELS; DENSITY-FUNCTIONAL LEVEL; DISSOCIATION PATHWAYS; HYPERCONJUGATION; METHANETHIOL; NATURAL BOND ORDERS; NERVE AGENTS; P-O BONDS; PERTURBATION THEORY; QUANTUM THEORY OF ATOMS IN MOLECULES; RATE DETERMINING STEP; REACTION COORDINATES; REACTION MECHANISM; SECOND ORDERS; SOLVENT EFFECTS; TRANSITION STATE; WIBERG BONDS;

ACETONITRILE; ACTIVATION ENERGY; CALCULATIONS; CATALYSTS; DISSOCIATION; ETHANOL; METHANOL; STABILIZATION;

QUANTUM THEORY;

ACETONITRILE; ACETONITRILE DERIVATIVE; ALCOHOL; AMMONIA; CHEMICAL WARFARE AGENT; METHYLPHOSPHONOTHIOIC ACID S (2 DIISOPROPYLAMINOETHYL) O ETHYL ESTER; PHOSPHOROTHIOIC ACID DERIVATIVE; PROTON; SOLVENT; WATER;

ARTICLE; CATALYSIS; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; HYDROLYSIS; KINETICS; MOLECULAR MIMICRY; QUANTUM THEORY; THERMODYNAMICS;

ACETONITRILES; AMMONIA; CATALYSIS; CHEMICAL WARFARE AGENTS; COMPUTER SIMULATION; ETHANOL; HYDROLYSIS; KINETICS; MODELS, CHEMICAL; MOLECULAR MIMICRY; ORGANOTHIOPHOSPHORUS COMPOUNDS; PROTONS; QUANTUM THEORY; SOLVENTS; THERMODYNAMICS; WATER;

EID: 84865117432     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp305994g     Document Type: Article

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