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. 2019 Jun 13;10:2614. doi: 10.1038/s41467-019-10277-y

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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. 4 — Theoretical calculations of excited states at close contact points. a Radial distribution functions for various interchain coupling motifs for IDT-H₂BT and TIF-H₂BT. b Absorption intensity for the closest interchain coupling motif for TIF-H₂BT, shown below. For various model geometries for the close crossing of two polymer chains, transition densities for absorption features are shown: the CT formed at an interchain separation of 3.4 Å (c), and the pinned ICT (d), ICT (e), and $π \to π^{*}$ (f) transitions at various geometries in the range 3.4–4.0 Å