Literature DB >> 33977708

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

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


  2 in total

1.  Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field.

Authors:  Rodrigo A Lemos Silva; Daniel F Scalabrini Machado; Núbia Maria Nunes Rodrigues; Heibbe C B de Oliveira; Luciano Ribeiro; Demétrio A da Silva Filho
Journal:  Molecules       Date:  2022-05-06       Impact factor: 4.927

2.  Tracking the Transition from Pericyclic to Pseudopericyclic Reaction Mechanisms Using Multicenter Electron Delocalization Analysis: The [1,3] Sigmatropic Rearrangement.

Authors:  Álvaro Pérez-Barcia; Ángeles Peña-Gallego; Marcos Mandado
Journal:  J Phys Chem A       Date:  2021-09-11       Impact factor: 2.781

  2 in total

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