Abstract

The adsorption properties and possible rearrangements of several proposed oxonium ylides and oxonium ions in protonated ZSM-5 are studied using the 2-layered ONIOM(B3LYP/6-31+g(d,p):HF/3-21g) approach. We show that both methyl oxonium methylide and dimethyl oxonium methylide are highly energetic species and unlikely to be intermediates in the formation of a carbon–carbon bond as the zeolite lattice does not offer supplementary stabilisation. The trimethyl oxonium and ethyldimethyl oxonium ions, however, are distinctly stabilised by the surrounding ZSM-5 framework, which does not impose steric constraints on further intermolecular reactions.

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