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A molecular descriptor of intramolecular noncovalent interaction for regulating optoelectronic properties of organic semiconductors

Author

Listed:
  • Meihui Liu

    (University of Chinese Academy of Sciences)

  • Xiao Han

    (University of Chinese Academy of Sciences)

  • Hao Chen

    (University of Chinese Academy of Sciences)

  • Qian Peng

    (University of Chinese Academy of Sciences)

  • Hui Huang

    (University of Chinese Academy of Sciences)

Abstract

In recent years, intramolecular noncovalent interaction has become an important means to modulate the optoelectronic performances of organic/polymeric semiconductors. However, it lacks a deep understanding and a direct quantitative relationship among the molecular geometric structure, strength of noncovalent interaction, and optoelectronic properties in organic/polymeric semiconductors. Herein, upon systematical theoretical calculations on 56 molecules with and without noncovalent interactions (X···Y, X = O, S, Se, Te; Y = C, F, O, S, Cl), we reveal the essence of the interactions and the dependence of its strength on the molecular geometry. Importantly, a descriptor S is established as a function of several basic geometric parameters to well characterize the noncovalent interaction energy, which exhibits a good inverse correlation with the reorganization energies of the photo-excited states or electron-pumped charged states in organic/polymeric semiconductors. In particular, the experimental 1H, 77Se, and 125Te NMR, the optical absorption and emission spectra, and single crystal structures of eight compounds fully confirm the theoretical predictions. This work provides a simple descriptor to characterize the strength of noncovalent intramolecular interactions, which is significant for molecular design and property prediction.

Suggested Citation

  • Meihui Liu & Xiao Han & Hao Chen & Qian Peng & Hui Huang, 2023. "A molecular descriptor of intramolecular noncovalent interaction for regulating optoelectronic properties of organic semiconductors," Nature Communications, Nature, vol. 14(1), pages 1-11, December.
    • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-38078-4
    DOI: 10.1038/s41467-023-38078-4
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    References listed on IDEAS

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    1. Jianjian Liu & Mali Zhou & Rui Deng & Pengcheng Zheng & Yonggui Robin Chi, 2022. "Chalcogen bond-guided conformational isomerization enables catalytic dynamic kinetic resolution of sulfoxides," Nature Communications, Nature, vol. 13(1), pages 1-8, December.
    2. Andrew J. Neel & Margaret J. Hilton & Matthew S. Sigman & F. Dean Toste, 2017. "Exploiting non-covalent π interactions for catalyst design," Nature, Nature, vol. 543(7647), pages 637-646, March.
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