Are There only Fold Catastrophes in the Diels-Alder Reaction between Ethylene and 1,3-Butadiene?

Leandro Ayarde-Henríquez, Cristian Guerra, Mario Duque-Noreña, Elizabeth Rincón, Patricia Pérez, Eduardo Chamorro

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

This work revisits the topological characterization of the Diels-Alder reaction between 1,3-butadiene and ethylene. In contrast to the currently accepted rationalization, we here provide strong evidence in support of a representation in terms of seven structural stability domains separated by a sequence of 10 elementary catastrophes, but all are only of the fold type (F and F†), that is, C4H6 + C2H4:1-7-[FF]F[F†F†][F†F†][FF]F†-0: C6H10. Such an unexpected finding provides fundamental new insights opening simplifying perspectives concerning the rationalization of the CC bond formation in pericyclic reactions in terms of the simplest Thom's elementary catastrophe, namely, the one-(state) variable, one-(control) parameter function.

Original languageEnglish
Pages (from-to)5152-5165
Number of pages14
JournalJournal of Physical Chemistry A
Volume125
Issue number23
DOIs
Publication statusAccepted/In press - 2021

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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