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. 2021 Jul 9;12:4243. doi: 10.1038/s41467-021-24501-1

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© The Author(s) 2021

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. 2 — a Molecular structures of o-BrPhDPP (red) and p-BrPhDPP (blue). b Computed torsion potentials for the rotation of the BrPh group. c Simulated UV-vis spectra for the relaxed structures in the gas phase and experimental UV-vis spectra in DMF (0.035 mmol L⁻¹). d Variation of the simulated CT-peak position with the dihedral angle. Dashed lines indicate equilibrium geometries (minima in the torsion potentials in b), and the arrow the direction if an external force is applied.