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. 2022 Apr 12;13:1951. doi: 10.1038/s41467-022-29149-z

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© The Author(s) 2022

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. 1 — a Molecular mechanism of E-Z isomerization and b molecular mechanism of ligand buckling. c, d Single ligand energetics as a function of δ_CNNC (c) and d_N-N (d) for framework constrained dacdc (red, blue) and unconstrained Me₄dacdc (gray open symbols. E-Z isomerization via rotation and inversion as well as buckling of single ligands is given as open circles with solid line, dashed line, and open triangles, respectively.