Mechanism of the Pechmann reaction: A theoretical study

Journal of Organic Chemistry

Volumn 76, Issue 21, 2011, Pages 8749-8755

  Daru, János ^a   Stirling, András ^b  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b CHEMICAL RESEARCH CENTER   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

DFT CALCULATION; ELECTROPHILIC ATTACK; ELEMENTARY STEPS; EXPERIMENTAL OBSERVATION; EXPLICIT WATER; HIGH-ACTIVATION; MIXED SOLVENT; PARALLEL CHANNEL; PCM MODEL; PECHMANN REACTION; REACTION PATHS; SYNTHETIC ROUTES; THEORETICAL STUDY; WATER ELIMINATION;

ACTIVATION ENERGY; ESTERIFICATION; ESTERS; FREE ENERGY; PHENOLS; PROTONS;

REACTION INTERMEDIATES;

AMPHOTERICIN; COUMARIN; ESTER; PHENOL; SOLVENT;

ARTICLE; CALCULATION; CHEMICAL REACTION KINETICS; DENSITY FUNCTIONAL THEORY; ELECTROPHILICITY; ELIMINATION REACTION; ENTHALPY; GIBBS FREE ENERGY; PECHMANN REACTION; PHASE TRANSITION; PROTON TRANSPORT; THEORETICAL STUDY; TRANSESTERIFICATION;

CATALYSIS; COUMARINS; MODELS, MOLECULAR; MODELS, THEORETICAL; QUANTUM THEORY; SOLVENTS; THERMODYNAMICS; WATER;

EID: 80055070158     PISSN: 00223263     EISSN: 15206904     Source Type: Journal    
DOI: 10.1021/jo201439u     Document Type: Article

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