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. 2019 Oct 18;10:4743. doi: 10.1038/s41467-019-12722-4

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© The Author(s) 2019

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 3 — Density functional theory calculations. a Computed Gibbs free energy profile for the redox-neutral coupling reaction of 1a and 2a catalyzed by photocatalyst 3CzClIPN and spin density of transition states TS1 and TS2. Energies are given in kcal mol⁻¹. b Fukui indices and free energy barriers for the C–C formation steps at each position predicted by Fukui indices (f⁺) (Highlighted in blue balls)