On the Nature of Bonding in the Photochemical Addition of Two Ethylenes: C-C Bond Formation in the Excited State?

01 June 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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 in support that CC bond formation occurs not in the excited state but at the ground electronic state after crossing the rhombohedral S1/S0 conical intersection.


Photochemical Cycloaddition
electron localization function analysis
conical intersection
C-C bond formation
Excited State Electronic Structures


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