Catalytic isomerization of 2-pentene in H-ZSM-22- A DFT investigation

T. Demuth, X. Rozanska, L. Benco, J. Hafner, R.A. Santen, van, H. Toulhoat

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Abstract

The skeletal isomerization of a 2-pentene mol. catalyzed by acidic ZSM-22 was studied by ab initio DFT studies. Two different scenarios proposed in the literature were tested. First a reaction including an alkyl shift was considered: a Me or Et group is detached from the carbenium ion chain and reattached at another site in the residual hydrocarbon chain. However, this mechanism is rather unlikely, since the alkyl ion is a high-energy species, so its detachment from the carbenium ion induces a high activation energy. The more likely pathway for skeletal isomerization inside the channels of ZSM-22 involves the rearrangement of the carbenium ion into a protonated dimethylcyclopropane and implies the formation of relatively stable secondary carbenium ions as transient intermediates.
Original languageEnglish
Pages (from-to)68-77
Number of pages10
JournalJournal of Catalysis
Volume214
Issue number1
DOIs
Publication statusPublished - 2003

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