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. 2021 Jul 5;20(7):927–938. doi: 10.1007/s43630-021-00071-5

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© The Author(s) 2021

Open AccessThis 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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 5 — A Fragments used to visualise and analyse the transition density matrices (TDMs). B An asymmetric TDM can be observed in the strongly mesomeric polarised iso-I-12 with its low exciton binding energy of 3.87 eV. C The symmetric inductive effect dominates iso-I-36, which shows a lower charge transfer with partial local excitation and a high exciton binding energy of 4.82 eV. D The orbital energies E_HOMO (lower end of coloured bars) and E_LUMO (upper end of coloured bars) mark the lower and upper bound of the band gap (coloured bars). The band gap of the N,N′-library correlate to the exciton binding energies (grey bars), while the 6,6′-substituted compounds (iso-I-48–50) does not follow this trend (E_HOMO and E_LUMO of derivative 50, out of range with − 0.558 and 0.928 eV).