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

27 January 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

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 only of the fold type, i.e., 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.

Keywords

Diels-Alder reaction
electron localization function ELF
bonding evolution theory (BET)
Catastrophe theory
fold catastrophe model
cusp catastrophe model

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