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Theoretical studies on thermally activated delayed fluorescence mechanism of a series of organic light-emitting diodes emitters comprising 2,7-diphenylamino-9,9-dimethylacridine as electron donor
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-10-23 , DOI: 10.1002/jcc.25708 Songyan Feng 1 , Keke Wen 1 , Yubing Si 2 , Xugeng Guo 1 , Jinglai Zhang 1
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-10-23 , DOI: 10.1002/jcc.25708 Songyan Feng 1 , Keke Wen 1 , Yubing Si 2 , Xugeng Guo 1 , Jinglai Zhang 1
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According to one experimentally reported thermally activated delayed fluorescence (TADF) emitter (AcDPA‐2TP), two new molecules (AcDPA‐2PP and AcDPA‐TPP) have been designed theoretically to probe into the effect of different acceptor strengths on their TADF mechanisms. In this work, the rates of reverse intersystem crossing (kRISC) of the three targeted molecules were calculated by the semiclassical Marcus rate expression. The present results demonstrate that the kRISC rate of AcDPA‐2PP is estimated to be 5.56 × 106 s−1, about twice larger than that of AcDPA‐2TP (2.63 × 106 s−1), and especially AcDPA‐TPP is found to exhibit the largest kRISC value (6.97 × 106 s−1) among the three molecules. Considering that AcDPA‐2TP has been observed to be an efficient TADF emitter, our newly designed two molecules AcDPA‐2PP and AcDPA‐TPP are also expected to be potential TADF materials. © 2018 Wiley Periodicals, Inc.
中文翻译：
以2,7-二苯基氨基-9,9-二甲基吖啶为电子供体的一系列有机发光二极管发射体的热激活延迟荧光机制的理论研究
根据一项实验报道的热激活延迟荧光（TADF）发射体（AcDPA-2TP），理论上设计了两种新分子（AcDPA-2PP 和 AcDPA-TPP）来探究不同受体强度对其 TADF 机制的影响。在这项工作中，三个目标分子的反向系统间交叉 (kRISC) 的速率是通过半经典的 Marcus 速率表达式计算的。目前的结果表明，AcDPA-2PP 的 kRISC 速率估计为 5.56 × 106 s-1，大约是 AcDPA-2TP（2.63 × 106 s-1）的两倍，尤其是发现 AcDPA-TPP 表现出三个分子中最大的 kRISC 值（6.97 × 106 s-1）。考虑到 AcDPA-2TP 已被观察到是一种有效的 TADF 发射器，我们新设计的两个分子 AcDPA-2PP 和 AcDPA-TPP 也有望成为潜在的 TADF 材料。© 2018 Wiley Periodicals, Inc.
更新日期：2018-10-23
中文翻译：
以2,7-二苯基氨基-9,9-二甲基吖啶为电子供体的一系列有机发光二极管发射体的热激活延迟荧光机制的理论研究
根据一项实验报道的热激活延迟荧光（TADF）发射体（AcDPA-2TP），理论上设计了两种新分子（AcDPA-2PP 和 AcDPA-TPP）来探究不同受体强度对其 TADF 机制的影响。在这项工作中，三个目标分子的反向系统间交叉 (kRISC) 的速率是通过半经典的 Marcus 速率表达式计算的。目前的结果表明，AcDPA-2PP 的 kRISC 速率估计为 5.56 × 106 s-1，大约是 AcDPA-2TP（2.63 × 106 s-1）的两倍，尤其是发现 AcDPA-TPP 表现出三个分子中最大的 kRISC 值（6.97 × 106 s-1）。考虑到 AcDPA-2TP 已被观察到是一种有效的 TADF 发射器，我们新设计的两个分子 AcDPA-2PP 和 AcDPA-TPP 也有望成为潜在的 TADF 材料。© 2018 Wiley Periodicals, Inc.
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