. "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." . "RIV/61388955:_____/01:54010188!RIV/2003/AV0/A54003/N" . . . "xylene; - catalysis; - zeolite"@en . "[45834F521717]" . "Ab initio Quantum Chemical Study on the Zeolite Catalyzed Transformations of Para-Xylene."@en . "Journal of Molecular Structure. Theochem" . "\u010Cejka, Ji\u0159\u00ED" . "672394" . "\u0160poner, Judit Erika" . "Ab initio Quantum Chemical Study on the Zeolite Catalyzed Transformations of Para-Xylene." . . "RIV/61388955:_____/01:54010188" . . . . . . . . . "Ab initio Quantum Chemical Study on the Zeolite Catalyzed Transformations of Para-Xylene."@en . . . "540" . "\u0160poner, Ji\u0159\u00ED" . "3"^^ . "Ab initio Quantum Chemical Study on the Zeolite Catalyzed Transformations of Para-Xylene." . . . "3"^^ . . "0"^^ . "0"^^ . "8"^^ . "1" . "P(IAA4040707), Z(AV0Z4040901)" . "NL - Nizozemsko" . "0166-1280" . "145;152" . "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."@en . . .