Mechanistic investigation on 1,5- to 2,6-dimethylnaphthalene isomerization catalyzed by acidic β zeolite: ONIOM study with an M06-L functional

Journal of Physical Chemistry C

Volumn 113, Issue 36, 2009, Pages 16128-16137

  Kumsapaya, Chawanwit ^a   Bobuatong, Karan ^a   Khongpracha, Pipat ^a   Tantirungrotechai, Yuthana ^b   Limtrakul, Jumras ^a  

^a KASETSART UNIVERSITY   (Thailand)

^b NATIONAL SCIENCE AND TECHNOLOGY DEVELOPMENT AGENCY   (Thailand)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; AROMATIC SPECIES; CARBOCATIONS; CATALYTIC PROCESS; CONFINEMENT EFFECTS; CONSECUTIVE REACTION; DENSITY FUNCTIONALS; DIMETHYLNAPHTHALENE; EXCELLENT PERFORMANCE; METHYL MIGRATIONS; RATE DETERMINING STEP; REACTION PROFILE; UNIVERSAL FORCE FIELDS;

COMPLEXATION; ELECTRON TRANSITIONS; ISOMERS; NAPHTHALENE; ZEOLITES;

ISOMERIZATION;

EID: 70349155794     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp904098t     Document Type: Article

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