Theoretical perspective for substitution effect on luminescent properties of through space charge transfer-based thermally activated delayed fluorescence molecules

作者：Zou, Haipei; Liu, Huanling; Mu, Qingfang; Zhang, Kai; Song, Yuzhi; Lin, Lili; Xu, Yuanyuan; Wang, Chuan-Kui^*; Fan, Jianzhong^*

来源：Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy , 2023, 285: 121899.

DOI：10.1016/j.saa.2022.121899

• Thermally activated delayed fluorescence
• Through space charge transfer
• Substitution effect
• TVCF method

performance for them can be expected. For molecules with large substitution numbers, twist structures facilitate them to realize small adiabatic energy gaps between the lowest singlet excited state (S1) and the lowest triplet excited state (T1), this designing strategy is consistent with the TADF dendrimers. Thus, the relationships be-tween molecular structures and luminescent properties are revealed and promising TSCT-based TADF molecules with high efficiencies are theoretically proposed. Our investigations provide theoretical perspectives for inner mechanisms of substitution effect, which could further afford meaningful guidance to design new efficient TSCT-based TADF molecules.