Computational study of the carbonyl-ene reaction of encapsulated formaldehyde in Na-FAU zeolite

Journal of Molecular Structure

Volumn 748, Issue 1-3, 2005, Pages 119-127

  Sangthong, Winyoo ^a   Probst, Michael ^b   Limtrakul, Jumras ^a  

^a KASETSART UNIVERSITY   (Thailand)

^b UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

Alkali exchanged zeolite; Carbonyl ene reaction; Electrostatic field; Encapsulated formaldehyde; ONIOM

Indexed keywords

ADSORPTION; CATALYSTS; ELECTRIC FIELDS; FORMALDEHYDE; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; PROPYLENE; ZEOLITES;

ADSORPTION COMPLEXES; DENSITY FUNCTIONAL THEORY; ENERGY BARRIERS; MOLECULAR MECHANICS;

MOLECULAR STRUCTURE;

EID: 19444368512     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2005.03.020     Document Type: Article

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