0181270 - UFCH-W 20010188 RIV NL eng J - Journal Article
Šponer, Judit E. - Šponer, Jiří - Čejka, Jiří
Ab initio Quantum Chemical Study on the Zeolite Catalyzed Transformations of Para-Xylene.
Journal of Molecular Structure. Theochem. Roč. 540, č. 1 (2001), s. 145-152. ISSN 0166-1280
R&D Projects: GA AV ČR IAA4040707
Institutional research plan: CEZ:AV0Z4040901
Keywords : xylene * catalysis * zeolite
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.919, year: 2001

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.
Permanent Link: http://hdl.handle.net/11104/0077853