P-We-88 Theoretical Insights into Acid Catalyzed Homologation of DME to Triptane

Wednesday, June 8, 2011
Ontario Exhibit Hall (Detroit Marriott Hotel at the Renaissance Center )
Rado Raharintsalama1, Craig Plaisance1 and Matthew Neurock2, (1)Chemical Engineering, University of Virginia, Charlottesville, VA, (2)Chemical Engineering and Chemistry, University of Virginia, Charlottesville, VA
First-principle theoretical calculations were used to examine the origin of the high selectivity to triptane in the homologation of DME in acidic zeolites such as H-BEA. The results indicate that the differences in the character of the transition states for methylation and H-transfer controls overall reaction selectivity.

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