A DFT Study of the Isomerization Reactions of Aromatics Catalyzed by Acidic Zeolites

摘要

A DFT study of the isomerization reactions of toluene catalyzed by acidic zeolite is reported.Monomolecular isomerization reactions have been considered and analyzed. The different reactionpathways have been discussed in detail. The uses of periodical structure calculations as well as smallcluster approach method calculations allow to analyze the effect of zeolite electrostatic contributionsand steric constraints on reactivity.