Theoretical and Computational Chemistry

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

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.

Version notes

v1 (11-12-2020)

Content

Thumbnail image of Only_Fold_Catastrophes_Diels_Alder_Reaction (ChemRxiv).pdf
download asset Only_Fold_Catastrophes_Diels_Alder_Reaction (ChemRxiv).pdf 9 MB [opens in a new tab]