ONIOM Study of Isomerization Reactions of Aromatic Hydrocarbons in Acidic Mordenite Zeolite
Authors:
Jing Yang Dr.
Affiliation:
School of Chemistry and Chemical Technology, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240 (China), Fax: (+86)?21‐54741297
Abstract:
Two different mechanisms : Shift 1,2‐isomerization and isomerization via the disproportionation reaction are investigated for aromatic hydrocarbons over acidic mordenite zeolite by using our own n‐layered integrated molecular orbital and molecular mechanics (ONIOM) scheme. The picture shows a schematic energy profile for the isomerization of toluene catalyzed by acidic mordenite.
