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Are There Only Fold Catastrophes in the Diels-Alder Reaction Between Ethylene and 1,3-Butadiene?
Ayarde-Henríquez, Leandro; Guerra, Cristian; Duque-Noreña, Mario; Rincón, Elizabeth; Pérez, Patricia; Chamorro, Eduardo.
Afiliação
  • Ayarde-Henríquez L; Facultad de Ciencias Exactas, Departamento de Ciencias Químicas, Universidad Andres Bello, Avenida República 275, 8370146 Santiago, Chile.
  • Guerra C; Facultad de Ciencias Exactas, Departamento de Ciencias Químicas, Universidad Andres Bello, Avenida República 275, 8370146 Santiago, Chile.
  • Duque-Noreña M; Facultad de Ciencias Exactas, Departamento de Ciencias Químicas, Universidad Andres Bello, Avenida República 275, 8370146 Santiago, Chile.
  • Rincón E; Facultad de Ciencias, Instituto de Ciencias Químicas, Universidad Austral de Chile, Las encinas 220, 5110033 Valdivia, Chile.
  • Pérez P; Facultad de Ciencias Exactas, Departamento de Ciencias Químicas, Universidad Andres Bello, Avenida República 275, 8370146 Santiago, Chile.
  • Chamorro E; Facultad de Ciencias Exactas, Departamento de Ciencias Químicas, Universidad Andres Bello, Avenida República 275, 8370146 Santiago, Chile.
J Phys Chem A ; 125(23): 5152-5165, 2021 Jun 17.
Article em En | MEDLINE | ID: mdl-33977708
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.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article