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. 2018 Jul 16;8:10729. doi: 10.1038/s41598-018-28998-3

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© The Author(s) 2018

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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Schematic representation of the overlap of the filled transition-metal d orbital with the σ* orbital of (a) a C–H bond; (b) a C–C bond; (c) an elongated C–C bond (dashed red lines represent the nodal plane of the carbon 2p atomic orbital); and (d) overlap integral of the backbonding interaction between Pd 4d_π and the arylic C–X antibonding σ*_C–X orbitals along Pd + C₆H₅–X oxidative addition reactions, computed at ZORA-BLYP/TZ2P.