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. 2017 Nov 23;8:1748. doi: 10.1038/s41467-017-01853-1

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© The Author(s) 2017

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. 9 — Plausible mechanism accounting for the divergent Cu^I/Au^I-catalyzed formation of 2a/3a. Relative free energies of key intermediates and transition states were computed at the SMD-M06/DZP level of theory in solvent (DCE for Cu^I catalysis and CH₃NO₂ for Au^I catalysis) at 298 K. Data for Au^I catalysis were given in parentheses