DFT study on the electrophilic aromatic substitution catalyzed by Lewis acids

Journal of Catalysis

Volumn 220, Issue 2, 2003, Pages 333-346

  Vos, Ann M ^a   Schoonheydt, Robert A ^a   De Proft, Frank ^b   Geerlings, Paul ^b  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

Author keywords

DFT; H exchange of benzene; HSAB; Lewis acidity; Local hardness; Local softness; Methylation of benzene; Reaction rate constants; Zeolites

Indexed keywords

ALUMINUM CHLORIDE; ALUMINUM HYDROXIDE; AROMATIC COMPOUND; BENZENE; BORON TRIFLUORIDE; HYDROGEN; LEWIS ACID; ZEOLITE;

ARTICLE; CATALYSIS; CATALYST; CHEMICAL REACTION KINETICS; MATHEMATICAL ANALYSIS; MATHEMATICAL COMPUTING; METHYLATION; SUBSTITUTION REACTION; THEORETICAL STUDY;

EID: 0242474606     PISSN: 00219517     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0021-9517(03)00310-5     Document Type: Article

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