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

J Phys Chem A

Facultad de Ciencias Exactas, Departamento de Ciencias Químicas, Universidad Andres Bello, Avenida República 275, 8370146 Santiago, Chile.

Published: June 2021

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, CH + CH:1-7-[FF]F[FF][FF][]F-0: CH. 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.

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.jpca.1c01448DOI Listing

Publication Analysis

Top Keywords

diels-alder reaction
8
fold catastrophes
4
catastrophes diels-alder
4
reaction ethylene
4
ethylene 13-butadiene?
4
13-butadiene? work
4
work revisits
4
revisits topological
4
topological characterization
4
characterization diels-alder
4

Similar Publications

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!