| Literature DB >> 33977708 |
Leandro Ayarde-Henríquez1, Cristian Guerra1, Mario Duque-Noreña1, Elizabeth Rincón2, Patricia Pérez1, Eduardo Chamorro1.
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 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.Entities:
Year: 2021 PMID: 33977708 DOI: 10.1021/acs.jpca.1c01448
Source DB: PubMed Journal: J Phys Chem A ISSN: 1089-5639 Impact factor: 2.781