Reaction mechanism of tert-butylation of phenol with tert-butyl alcohol over H-β zeolite: An ONIOM study

Catalysis Today

Volumn 165, Issue 1, 2011, Pages 120-128

  Nie, Xiaowa ^a,c   Janik, Michael J ^b   Guo, Xinwen ^a   Liu, Xin ^a   Song, Chunshan ^a,b,c  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^b The Pennsylvania State University   (United States)

^c PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

H ; ONIOM; Phenol; Reaction mechanism; Tert butylation; Zeolite

Indexed keywords

4-TERT-BUTYL PHENOL; ACID SITE STRENGTH; ACTIVATION BARRIERS; B3LYP/6-31G; CARBENIUM ION; CONCERTED MECHANISM; H-BONDING INTERACTION; ONIOM; ONIOM APPROACH; OVERALL REACTIONS; REACTION MECHANISM; REACTION PATHS; TERT-BUTYL ALCOHOLS; TERT-BUTYLATION; TERT-BUTYLATION OF PHENOL; ZEOLITIC PROTONS;

ALCOHOLS; DEHYDRATION; DEWATERING; REACTION KINETICS;

PHENOLS;

EID: 79955379103     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2010.11.070     Document Type: Conference Paper

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