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

Research output: Contribution to journalArticleAcademicpeer-review

61 Citations (Scopus)
4 Downloads (Pure)


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
Issue number1
Publication statusPublished - 2003


Dive into the research topics of 'Catalytic isomerization of 2-pentene in H-ZSM-22- A DFT investigation'. Together they form a unique fingerprint.

Cite this