Periodic structure calculations of the zeolite catalyzed methylation of toluene with methanol.

A theor. study of the alkylation of toluene with methanol catalyzed over acid mordenite is presented. Periodic structure DFT calcns. have been performed to obtain full reaction energy diagrams of the elementary reaction steps leading to the formation of the three xylene isomers. The use of periodic structure calcns. allows to take into account the long range electrostatic contributions and steric constraints that are important in zeolite catalysis