Bas Ekin Esme, Ulukan Pelin, Monari Antonio, Aviyente Viktorya, Catak Saron
Department of Chemistry, Bogazici University, Bebek, 34342 Istanbul, Turkey.
Université de Lorraine and CNRS, LPCT UMR 7019, F54000 Nancy, France.
J Phys Chem A. 2022 Feb 3;126(4):473-484. doi: 10.1021/acs.jpca.1c08320. Epub 2022 Jan 21.
Thermally activated delayed fluorescence (TADF) materials are commonly used in various apparatus, including organic light-emitting device-based displays, as they remarkably improve the internal quantum efficiencies. Although there is a wide range of donor-acceptor-based compounds possessing TADF properties, in this computational study, we investigated TADF and some non-TADF chromophores, containing benzophenone or its structural derivatives as the acceptor core, together with various donor moieties. Following the computational modeling of the emitters, several excited state properties, such as the absorption spectra, singlet-triplet energy gaps (Δ), natural transition orbitals, and the topological Φ indices, have been computed. Along with the donor-acceptor torsion angles and spin-orbit coupling values, these descriptors have been utilized to investigate potential TADF efficiency. Our study has shown that on the one hand, our photophysical/structural descriptors and computational methodologies predict the experimental results quite well, and on the other hand, our extensive benchmark can be useful to pinpoint the most promising functionals and descriptors for the study of benzophenone-based TADF emitters.
热激活延迟荧光（TADF）材料常用于各种设备中，包括基于有机发光器件的显示器，因为它们能显著提高内部量子效率。尽管有大量基于供体-受体的化合物具有TADF特性，但在这项计算研究中，我们研究了以二苯甲酮或其结构衍生物为受体核心，并与各种供体部分相结合的TADF和一些非TADF发色团。在对发射体进行计算建模之后，我们计算了几个激发态性质，如吸收光谱、单重态-三重态能隙（Δ）、自然跃迁轨道和拓扑Φ指数。连同供体-受体扭转角和自旋-轨道耦合值一起，这些描述符已被用于研究潜在的TADF效率。我们的研究表明，一方面，我们的光物理/结构描述符和计算方法能很好地预测实验结果，另一方面，我们广泛的基准对于确定研究基于二苯甲酮的TADF发射体最有前景的泛函和描述符很有用。
