jp1c01448_si_001.pdf (3.27 MB)

Are There Only Fold Catastrophes in the Diels–Alder Reaction Between Ethylene and 1,3-Butadiene?

Download (3.27 MB)
journal contribution
posted on 2021-05-12, 09:43 authored by Leandro Ayarde-Henríquez, Cristian Guerra, Mario Duque-Noreña, Elizabeth Rincón, Patricia Pérez, Eduardo Chamorro
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[FF]­[FF]­[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.