A periodic DFT study of intramolecular isomerization reactions of toluene and xylenes catalyzed by acidic mordenite

A periodic density functional theory (DFT) study of the isomerization react ions of toluene and xylene catalyzed by acidic mordenite is reported. Monom olecular isomerization reactions have been considered and analyzed. The dif ferent reaction pathways have been discussed in detail. The use of periodic structure calculations allows consideration and analysis of zeolite electr ostatic contributions and steric constraints that occur within zeolite micr opores. Major differences in the details of protonation reaction pathways a re found when periodic structures are used rather than small cluster models of the Bronsted acidic site. Complex relationships are found between zeoli te topology and reaction pathways.