On the nature of bonding in the photochemical addition of two ethylenes: C-C bond formation in the excited state?

Cristian Guerra, Leandro Ayarde-Henríquez, Mario Duque-Noreña, Carlos Cárdenas, Patricia Pérez, Eduardo Chamorro

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

3 Citas (Scopus)

Resumen

In this work, the 2s + 2s (face-to-face) prototypical example of a photochemical reaction has been re-examined to characterize the evolution of chemical bonding. The analysis of the electron localization function (as an indirect measure of the Pauli principle) along the minimum energy path provides strong evidence supporting that CC bond formation occurs not in the excited state but in the ground electronic state after crossing the rhombohedral S1/S0conical intersection.

Idioma originalInglés
Páginas (desde-hasta)20598-20606
Número de páginas9
PublicaciónPhysical Chemistry Chemical Physics
Volumen23
N.º36
DOI
EstadoPublicada - 28 sept. 2021

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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