Controllable construction of red thermally activated delayed fluorescence molecules based on a spiro-acridine donor,Physical Chemistry Chemical Physics

当前位置： X-MOL 学术 › Phys. Chem. Chem. Phys. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Controllable construction of red thermally activated delayed fluorescence molecules based on a spiro-acridine donor
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-12-07 , DOI: 10.1039/d2cp05084f
Huanling Liu ₁ , Kai Zhang ₁ , Haipei Zou ₁ , Qingfang Mu ₁ , Yuzhi Song ₁ , Lili Lin ₁ , Yuanyuan Xu ₂ , Chuan-Kui Wang ₁ , Jianzhong Fan _{1,

3}

Affiliation

Red and near-infrared (NIR) thermally activated delayed fluorescence (TADF) molecules show excellent potential applications in organic light-emitting diodes (OLEDs). Due to the lack of systematic studies on the relationship between molecular structures and luminescence properties, both the species and amounts of red and NIR TADF molecules are far from meeting the requirements for practical applications. Herein, four new efficient molecules (DQCN-2spAs, TPCN-2spAs, DPCN-2spAs and BPCN-2spAs) are proposed and their photophysical properties are theoretically predicted based on first-principles calculations and thermal vibration correlation function (TVCF) theory. The results show that all molecules exhibit red or NIR emissions and they have fast radiative decay rates and reverse intersystem crossing (RISC) rates, and the excellent TADF luminescence properties are predicted. Moreover, based on spiro-acridine (spAs) as the donor unit, the combination with different acceptors can change the dihedral angle between the ground state and the excited state, the bending degree of the donor is positively correlated with the reorganization energy, and this feature can have a great influence on the non-radiative process. Furthermore, based on these theoretical predictions, experimental verifications are performed and the synthesized BPCN-2spAs is confirmed to be an efficient NIR TADF molecule. Thus, the relationships between basic molecular structures and photophysical properties are revealed, a feasible design strategy is applied and four promising red and NIR TADF molecules are proposed. All these results could contribute to the development of red and NIR TADF emitters and OLEDs.

中文翻译：

基于螺吖啶供体的红色热激活延迟荧光分子的可控构建

红色和近红外 (NIR) 热激活延迟荧光 (TADF) 分子在有机发光二极管 (OLED) 中显示出极好的潜在应用。由于缺乏对分子结构与发光特性之间关系的系统研究，无论是红光还是NIR TADF分子的种类和数量都远远不能满足实际应用的要求。在此，四个新的高效分子（DQCN-2spAs、TPCN-2spAs、DPCN-2spAs和BPCN-2spAs）被提出，并基于第一性原理计算和热振动相关函数（TVCF）理论从理论上预测了它们的光物理性质。结果表明，所有分子都表现出红色或近红外发射，并且它们具有快速的辐射衰减率和反向系统间交叉 (RISC) 率，并且预测了出色的 TADF 发光特性。此外，以螺吖啶（spAs）为供体单元，与不同受体的结合可以改变基态和激发态之间的二面角，供体的弯曲程度与重组能呈正相关，这特征可以对非辐射过程产生很大的影响。此外，基于这些理论预测，进行了实验验证并合成了BPCN-2spAs被证实是一种有效的 NIR TADF 分子。因此，揭示了基本分子结构和光物理性质之间的关系，应用了可行的设计策略，并提出了四种有前途的红色和近红外 TADF 分子。所有这些结果都可能有助于开发红色和近红外 TADF 发射器和 OLED。

更新日期：2022-12-07

点击分享查看原文

点击收藏

阅读更多本刊新发论文本刊介绍/投稿指南