Computational Study on the Aminolysis of β-Hydroxy-α,β- Unsaturated Ester via the Favorable Path Including the Formation of α-Oxo Ketene Intermediate

Journal of Physical Chemistry A

Volumn 112, Issue 19, 2008, Pages 4501-4510

  Jin, Lu ^a   Xue, Ying ^a   Zhang, Hui ^b   Kim, Chan Kyung ^b   Xie, Dai Qian ^c   Yan, Guo Sen ^a  

^a SICHUAN UNIVERSITY   (China)

^b Inha University   (South Korea)

^c NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AMINATION; AMINES; CONCENTRATION (PROCESS); CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; ESTERIFICATION; ESTERS; GAS DYNAMICS; INTEGRAL EQUATIONS; MATHEMATICAL MODELS; MINE FLOODING; ORGANIC COMPOUNDS; PROBABILITY DENSITY FUNCTION; RATE CONSTANTS; SOLVENTS;

2-PYRIDONE; AMINOLYSIS; B3LYP/6-31G; COMPUTATIONAL STUDIES; DIMETHYLAMINE; FIRST ORDERS; GAS-PHASE; HYBRID DENSITY FUNCTIONAL THEORY; INTEGRAL EQUATION FORMALISM; OPTIMIZED GEOMETRIES; PARAMETER MODELLING; POLARIZED CONTINUUM MODEL; PSEUDOPERICYCLIC REACTIONS; RATE LAWS; RATE-DETERMINING STEP; SEQUENTIAL PROCESSING; SINGLE-POINT CALCULATIONS; SOLVENT EFFECTS; TETRAHEDRAL INTERMEDIATES;

GASES;

AMINE; DIMETHYLAMINE; ESTER; ETHYLENE DERIVATIVE; HEPTANE; KETENE; KETONE; N METHYL 3 (METHOXYCARBONYL) 4 HYDROXY 2 PYRIDONE; N-METHYL-3-(METHOXYCARBONYL)-4-HYDROXY-2-PYRIDONE; PYRIDONE DERIVATIVE; SOLVENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; QUANTUM THEORY;

AMINES; COMPUTER SIMULATION; DIMETHYLAMINES; ESTERS; ETHYLENES; HEPTANES; KETONES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PYRIDONES; QUANTUM THEORY; SOLVENTS;

EID: 46749123940     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0756496     Document Type: Article

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