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Uncovering the Aggregation-Induced Emission Mechanisms of Phenoxazine and Phenothiazine Groups
ACS Omega ( IF 3.7 ) Pub Date : 2024-06-06 , DOI: 10.1021/acsomega.4c01565
Yan-Ping Lin 1, 2 , Ying Gao 2 , Yong Wu 3 , Xiao-Dong Yang 2
ACS Omega ( IF 3.7 ) Pub Date : 2024-06-06 , DOI: 10.1021/acsomega.4c01565
Yan-Ping Lin 1, 2 , Ying Gao 2 , Yong Wu 3 , Xiao-Dong Yang 2
Affiliation
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Molecules with both aggregation-induced emission (AIE) and thermally activated delayed fluorescence (TADF) properties are potential organic light-emitting diode materials; however, the AIE and TADF mechanisms are still debatable. In this work, four molecules incorporating carbazole (Cz), phenoxazine (PXZ), and phenothiazine (PTZ) as donor groups to the diphenylsulfone acceptor were investigated. The experiment results indicate that a molecule containing Cz exhibits solely TADF properties, whereas molecules containing PXZ and PTZ demonstrate both TADF and AIE characteristics. As for DPS-PTZ, the result indicates that the thin-film environment restricts molecular twisting, consequently reducing nonradiative decay, thereby attributing to the AIE property by density functional theory and molecular dynamics simulation. As for DPS-PXZ, the result suggests that the restricted access to a conical intersection in a singlet excited via an expansion in the C–S–C angle is the pivotal factor for the AIE characteristic. The C–S–C angle twist of DPS-PXZ is impeded in the aggregate state and resulted in luminescence. Understanding the mechanisms serves as a valuable guide for the development of new AIE systems, enabling their application in various practical domains.
中文翻译：
揭示吩恶嗪和吩噻嗪基团的聚集诱导发射机制
兼具聚集诱导发射（AIE）和热激活延迟荧光（TADF）特性的分子是潜在的有机发光二极管材料；然而，AIE和TADF机制仍然存在争议。在这项工作中，研究了四种将咔唑（ Cz ）、吩恶嗪（ PXZ ）和吩噻嗪（ PTZ ）作为二苯砜受体供体基团的分子。实验结果表明，含有Cz的分子仅表现出TADF特性，而含有PXZ和PTZ的分子则表现出TADF和AIE特性。对于DPS-PTZ ，结果表明薄膜环境限制了分子扭曲，从而减少了非辐射衰减，从而通过密度泛函理论和分子动力学模拟归因于AIE特性。对于DPS-PXZ ，结果表明，通过 C-S-C 角扩展激发的单线态圆锥形交叉点的限制访问是 AIE 特性的关键因素。 DPS-PXZ的 C-S-C 角扭转在聚集态下受到阻碍并导致发光。了解这些机制可以为开发新的 AIE 系统提供有价值的指导，从而使其能够在各个实际领域中得到应用。
更新日期：2024-06-06
中文翻译：
揭示吩恶嗪和吩噻嗪基团的聚集诱导发射机制
兼具聚集诱导发射（AIE）和热激活延迟荧光（TADF）特性的分子是潜在的有机发光二极管材料；然而，AIE和TADF机制仍然存在争议。在这项工作中，研究了四种将咔唑（ Cz ）、吩恶嗪（ PXZ ）和吩噻嗪（ PTZ ）作为二苯砜受体供体基团的分子。实验结果表明，含有Cz的分子仅表现出TADF特性，而含有PXZ和PTZ的分子则表现出TADF和AIE特性。对于DPS-PTZ ，结果表明薄膜环境限制了分子扭曲，从而减少了非辐射衰减，从而通过密度泛函理论和分子动力学模拟归因于AIE特性。对于DPS-PXZ ，结果表明，通过 C-S-C 角扩展激发的单线态圆锥形交叉点的限制访问是 AIE 特性的关键因素。 DPS-PXZ的 C-S-C 角扭转在聚集态下受到阻碍并导致发光。了解这些机制可以为开发新的 AIE 系统提供有价值的指导，从而使其能够在各个实际领域中得到应用。
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