O-Th-Fre-12 Reaction Dynamics of Alkene Methylation in H-MFI

Thursday, June 6, 2013: 1:50 PM
French (Galt House Hotel)
Joseph S. Gomes, Martin Head-Gordon and Alexis T. Bell, University of California Berkeley, USA.
Density functional theory is used to analyze the reaction pathways of alkene methylation in zeolite H-MFI.  Apparent activation barriers found with the QM(T5)/MM method agree well with experimental measurements.  AIMD simulations are performed to sample reaction pathways post-rate limiting.  The carbocation lifetimes and their influence on product selectivity are discussed.

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