Influence of inter- and intramolecular hydrogen bonding on kemp decarboxylations from QM/MM simulations

Journal of the American Chemical Society

Volumn 127, Issue 24, 2005, Pages 8829-8834

  Acevedo, Orlando ^a   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBOXYLATION; CARBOXYLIC ACIDS; COMPUTER SIMULATION; DERIVATIVES; FREE ENERGY; MONTE CARLO METHODS; ORGANIC SOLVENTS; REACTION KINETICS;

DIPOLAR APROTIC SOLVENTS; KEMP DECARBOXYLATION; REACTION RATE; TRANSITION STRUCTURES;

HYDROGEN BONDS;

3 CARBOXYBENZISOXAZOLE; CARBOXYLIC ACID DERIVATIVE; ISOXAZOLE DERIVATIVE; SOLVENT; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL REACTION; CHEMICAL STRUCTURE; DECARBOXYLATION; HYDROGEN BOND; MOLECULAR MODEL; MONTE CARLO METHOD; QUANTUM MECHANICS; REACTION ANALYSIS;

CARBOXYLIC ACIDS; COMPUTER SIMULATION; HYDROGEN BONDING; IMIDES; ISOQUINOLINES; MODELS, MOLECULAR; MONTE CARLO METHOD; NAPHTHALIMIDES; QUANTUM THEORY; SOLVENTS; THERMODYNAMICS;

EID: 20944439713     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja051793y     Document Type: Article

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