OB24 Understanding the Selectivity to Triptane in the Homologation of DME in BEA

Tuesday, June 7, 2011: 1:50 PM
Columbus Ballroom (Detroit Marriott Hotel at the Renaissance Center )
Craig Plaisance1, Rado Raharintsalama1 and Matthew Neurock2, (1)Chemical Engineering, University of Virginia, Charlottesville, VA, (2)Chemical Engineering and Chemistry, University of Virginia, Charlottesville, VA
This work uses DFT to examine the elementary steps involved in the homologation of DME in order to understand the high selectivity observed for triptane.  It is found that the dependencies of the barriers for methylation and hydride transfer on chain length are responsible for the high selectivity.

Extended Abstracts: