Reaction Dynamics of Alkene Methylation in H-MFI

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.