Wang Jian
School of Elementary Education, Chongqing Normal University, Chongqing, China.
Front Chem. 2022 Sep 29;10:1010676. doi: 10.3389/fchem.2022.1010676. eCollection 2022.
In this work, we have investigated several pure organic room temperature phosphorescent materials with donor-methylene acceptor configurations with relatively different quantum efficiency. The results show that the introduction of methylene functional group in room temperature phosphorescent materials based on donor-acceptor configuration is more favorable for obtaining higher phosphorescent quantum efficiency in crystal phase environment. More importantly, our calculations reveal the root cause of the excellent quantum efficiency performance after the introduction of methylene groups. The results show that the introduction of methylene can inhibit the structural deformation of molecules during the excited state transition process and give them higher interaction. Moreover, in the donor-acceptor configuration, the heavy atom effect is more favorable to the formation of π-x (X = Br) interaction to accelerate the occurrence of intersystem crossing and achieve a higher intersystem crossing rate. Therefore, the donor-methylene-acceptor molecule is expected to improve the quantum efficiency of room temperature phosphorescence, and the addition of heavy atoms is more conducive to prolong the life of room temperature phosphorescence. This work provides a useful reference for rational design of room temperature phosphorescent materials with high efficiency and long life.
在这项工作中，我们研究了几种具有供体-亚甲基-受体构型且量子效率相对不同的纯有机室温磷光材料。结果表明，在基于供体-受体构型的室温磷光材料中引入亚甲基官能团更有利于在晶相环境中获得更高的磷光量子效率。更重要的是，我们的计算揭示了引入亚甲基后量子效率优异性能的根本原因。结果表明，亚甲基的引入可以抑制分子在激发态跃迁过程中的结构变形，并赋予它们更高的相互作用。此外，在供体-受体构型中，重原子效应更有利于形成π-x（X = Br）相互作用，以加速系间窜越的发生并实现更高的系间窜越速率。因此，供体-亚甲基-受体分子有望提高室温磷光的量子效率，而添加重原子更有利于延长室温磷光的寿命。这项工作为合理设计高效长寿命的室温磷光材料提供了有益的参考。
