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

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

20 Citas (Scopus)

Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)5152-5165
Número de páginas14
PublicaciónJournal of Physical Chemistry A
Volumen125
N.º23
DOI
EstadoEn prensa - 2021

Áreas temáticas de ASJC Scopus

  • Química física y teórica

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