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

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)20598-20606
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume23
Issue number36
DOIs
Publication statusPublished - 28 Sep 2021

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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