A Molecular Descriptor for Characterizing the Strength of Through-Space Conjugation for Luminescent Property in Organic Materials.

Journal: The journal of physical chemistry letters
Published Date: Aug 19, 2025

Abstract

Noncovalent through-space conjugation (TSC), a unique property of π-charge delocalization, has emerged as a powerful strategy for modulating the optoelectronic properties of organic materials. However, the quantitative relationship among the molecular structure, the strength of TSC, and optoelectronic properties has not yet been established. Here, using typical conjugated aromatic compounds as model systems, it is revealed that TSC arises from the interaction of π-orbitals, and a molecular descriptor, composed of geometric parameters, is proposed to characterize the strength of TSC. This descriptor exhibits a strong linear correlation with the orbital splitting energy of symmetric and antisymmetric π-orbitals, achieving a linear fit coefficient () as high as 0.935. More importantly, shows a strong positive correlation with the spectral red-shift of organic materials, suggesting that TSC can effectively tune the luminescent properties of organic materials. The descriptor is helpful for the rational design and machine-learning-based high-throughput screening of advanced organic luminescent materials.

Authors

  • Meihui Liu
    Tianjin Key Laboratory of Life and Health Detection, Life and Health Intelligent Research Institute, Tianjin University of Technology, Tianjin 300384, China. life@tjut.edu.cn.
  • Wei Wang
    State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Macau 999078, China.
  • Peifeng Su
    The State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen, Fujian 361005, China.
  • Jiajun Ren
    School of Instrumentation and Opto-Electronic Engineering, Beihang University, Beijing, China.
  • Qian Peng

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