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

doi:10.1039/d1cp03554a

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 journal › Article › peer-review

11 Citations (Scopus)

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 language	English
Pages (from-to)	20598-20606
Number of pages	9
Journal	Physical Chemistry Chemical Physics
Volume	23
Issue number	36
DOIs	https://doi.org/10.1039/d1cp03554a
Publication status	Published - 28 Sept 2021

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1039/d1cp03554a

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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.",

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AU - Duque-Noreña, Mario

AU - Cárdenas, Carlos

AU - Pérez, Patricia

AU - Chamorro, Eduardo

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AB - 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.

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

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