Photochemically Induced 1,3-Butadiene Ring-Closure from the Topological Analysis of the Electron Localization Function Viewpoint

Cristian Guerra, Leandro Ayarde-Henríquez, Mario Duque-Noreña, Eduardo Chamorro

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

Resumen

The electronic rearrangement featuring the photochemically-induced 1,3-cis-butadiene is discussed within a bonding evolution theory (BET) perspective based on the topological analysis of the electron localization function and Thom's catastrophe theory. The process involves the vertical singlet-singlet excitation S0→S2, and the subsequent deactivation implying the S2/S1 and S1/S0 conical intersection regions. BET results reveal that the new CC bond is finally formed on the S0 surface, as also recently found in the photochemical addition of two ethylenes [Phys. Chem. Chem. Phys. 23, 20598, (2021)].

Idioma originalInglés
Número de artículoe202200217
PublicaciónChemPhysChem
Volumen23
N.º16
DOI
EstadoEn prensa - 2022

Áreas temáticas de ASJC Scopus

  • Óptica y física atómica y molecular
  • Química física y teórica

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