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

Cristian GuerraLeandro Ayarde-HenríquezMario Duque-NoreñaCarlos CardenasPatricia PérezEduardo Chamorro
Published in: Physical chemistry chemical physics : PCCP (2021)
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/S0 conical intersection.
Keyphrases
  • electron transfer
  • transition metal