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Volume 30
Issue 12
10.3390/molecules30122513
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

Tuning the Inter-Chromophore Electronic Coupling in Perylene Diimide Dimers with Rigid Covalent Linkers

by
Guo Yu
1,
Yixuan Gao
1,
Yonghang Li
1,
Yiran Tian
1,
Xiaoyu Zhang
2,
Yandong Han
2,
Jinsheng Song
2,
Wensheng Yang
1,2,* and
Xiaonan Ma
1,*
1
Institute of Molecular Plus, Tianjin University, Tianjin 300072, China
2
Engineering Research Center for Nanomaterials, Henan University, Kaifeng 475004, China
*
Authors to whom correspondence should be addressed.
Molecules 2025, 30(12), 2513; https://doi.org/10.3390/molecules30122513 (registering DOI)
Submission received: 10 May 2025 / Revised: 1 June 2025 / Accepted: 6 June 2025 / Published: 8 June 2025
(This article belongs to the Section Materials Chemistry)
Versions Notes

Abstract

The organic multi-chromophore system has been increasingly attractive due to the potential optoelectronic applications. The inter-chromophore electronic coupling (EC), i.e., JCoul and JCT, plays a critical role in determining the relaxation path of the excited state. However, the molecular designing strategy for effective tuning of inter-chromophore EC is still challenging. In this computational work, we designed a series of perylene diimides (PDI) covalent dimers with rigid linking cores containing thiophene (Th) or phenyl (Ph) fragments and performed corresponding theoretical investigation to analyze the inter-PDI electronic coupling. Vibrational analysis indicated that the minimized excited state structural relaxation (ES-SR) can ensure the rigid inter-PDI geometry pre-defined by the topological characteristic of linking cores, leading to comparable |JCoul| on S0 and S1 states. The saddle-shaped linking cores allow collaborative tuning of inter-PDI dihedral (a) and slipping (q) angles, leading to effective tuning of inter-PDI |JCoul| = 0–1000 cm−1. Our work provides a new molecular designing strategy for effective tuning of inter-chromophore EC for organic chromophores. By using a rigid inter-chromophore structure, the ignorable ES-SR allows simplified molecular designing without considering the plausible geometric difference between S1 and S0 states, which might be useful for future applications in organic optoelectronics.
Keywords: perylene diimide; covalent dimer; electronic coupling; structural relaxation; excited state; molecular designing perylene diimide; covalent dimer; electronic coupling; structural relaxation; excited state; molecular designing

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MDPI and ACS Style

Yu, G.; Gao, Y.; Li, Y.; Tian, Y.; Zhang, X.; Han, Y.; Song, J.; Yang, W.; Ma, X. Tuning the Inter-Chromophore Electronic Coupling in Perylene Diimide Dimers with Rigid Covalent Linkers. Molecules 2025, 30, 2513. https://doi.org/10.3390/molecules30122513

AMA Style

Yu G, Gao Y, Li Y, Tian Y, Zhang X, Han Y, Song J, Yang W, Ma X. Tuning the Inter-Chromophore Electronic Coupling in Perylene Diimide Dimers with Rigid Covalent Linkers. Molecules. 2025; 30(12):2513. https://doi.org/10.3390/molecules30122513

Chicago/Turabian Style

Yu, Guo, Yixuan Gao, Yonghang Li, Yiran Tian, Xiaoyu Zhang, Yandong Han, Jinsheng Song, Wensheng Yang, and Xiaonan Ma. 2025. "Tuning the Inter-Chromophore Electronic Coupling in Perylene Diimide Dimers with Rigid Covalent Linkers" Molecules 30, no. 12: 2513. https://doi.org/10.3390/molecules30122513

APA Style

Yu, G., Gao, Y., Li, Y., Tian, Y., Zhang, X., Han, Y., Song, J., Yang, W., & Ma, X. (2025). Tuning the Inter-Chromophore Electronic Coupling in Perylene Diimide Dimers with Rigid Covalent Linkers. Molecules, 30(12), 2513. https://doi.org/10.3390/molecules30122513

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