A DFT study of the Al2Cl6-catalyzed Friedel-Crafts acylation of phenyl aromatic compounds

Journal of Molecular Modeling

Volumn 19, Issue 11, 2013, Pages 4947-4958

  Melissen, Sigismund T A G ^a,b   Tognetti, Vincent ^a   Dupas, Georges ^a   Jouanneau, Julien ^b   Lê, Guillaume ^b   Joubert, Laurent ^a  

^a NORMANDIE UNIVERSITÉ   (France)

^b ARKEMA   (France)

Author keywords

b97x D; Density functional theory; Electrophilic aromatic substitution; Friedel Crafts acylation; Polyaryletherketones; Stacking

Indexed keywords

ALUMINUM CHLORIDE; AROMATIC COMPOUND; BENZENE; DIPHENYL ETHER; ELECTROPHILE; HYDROGEN; NUCLEOPHILE;

ALKYLATION; ARTICLE; CATALYST; DENSITY FUNCTIONAL THEORY; ELECTROPHILICITY; ENERGY; FRIEDEL CRAFTS REACTION; HYDROGEN BOND; NUCLEOPHILICITY; PRIORITY JOURNAL; PROTON TRANSPORT; REACTION ANALYSIS;

EID: 84888225058     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-013-1984-8     Document Type: Article

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