A DFT Study of Isomerization and Transalkylation Reactions of Aromatic Species Catalyzed by Acidic Zeolites

A theoretical study of the isomerization and transalkylation reactions of aromatic species catalyzed by acidic zeolite is reported. Cluster DFT calculations have been performed. All different reported mechanisms of isomerization and transalkylation have been investigated and analyzed. The aromatic species considered in this study are benzene, toluene, and alkylated thiophene and derivatives.