Ab initio Quantum Chemical Study on the Zeolite Catalyzed Transformations of Para-Xylene

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SYSNO ASEP	0181270
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Ostatní články
Title	Ab initio Quantum Chemical Study on the Zeolite Catalyzed Transformations of Para-Xylene
Author(s)	Šponer, Judit E. (UFCH-W) Šponer, Jiří (UFCH-W) Čejka, Jiří (UFCH-W)_{RID, ORCID, SAI}
Source Title	Journal of Molecular Structure. Theochem. - : Elsevier - ISSN 0166-1280 Roč. 540, č. 1 (2001), s. 145-152
Number of pages	8 s.
Language	eng - English
Country	NL - Netherlands
Keywords	xylene ; catalysis ; zeolite
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	IAA4040707 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
CEZ	AV0Z4040901 - UFCH-W
Annotation	Unimolecular 1,2-methyl shift reaction and disproportionation of para-xylene is investigated by means of ab initio guantum chemical calculations. Isolated gas-phase models are used to estimate the optimun volume of the reaction complex. Space filling of the computed models is examined in zeolite Y, Beta and ZSM-5. It is suggested that the shape selectivity effect of zeolite molecular sieves on the disproportination reaction can be associated with the steric conditions of the chemical transformation.
Workplace	J. Heyrovsky Institute of Physical Chemistry
Contact	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Year of Publishing	2002

Number of the records: 1