Influence of electron donating ability on reverse intersystem crossing rate for one kind of thermally activated delayed fluorescence molecules
Influence of electron donating ability on reverse intersystem crossing rate for one kind of thermally activated delayed fluorescence molecules
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一种热激活延迟荧光分子给电子能力对反向系间窜越率的影响
DOI：
10.1063/1674-0068/31/cjcp1710191
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发表时间：
2018-06
影响因子：
1
通讯作者：
Lili Lin
中科院分区：
文献类型：
--
作者：
Minglang Wang;Jianzhong Fan;Lili Lin
采用第一性原理计算方法，研究了8种热激活延迟荧光（TADF）分子中供体基团的供电子能力对其几何结构、跃迁性质以及反向系间穿越（RISC）过程的影响.结果表明，二苯胺在咔唑氧杂蒽酮分子给体部分的取代，除了使咔唑氧杂蒽酮分子的最低三重态（T1）发生变化外，使给体和受体单元之间的键角略有变化，键长减小。随着给电子基团给电子能力的增加，最高占据分子轨道（HOMO）和最低未占分子轨道（LUMO）之间的重叠减少。在给体部分引入二苯胺基团后，HOMO的离域增大，最低单重激发态（S1）与T1态之间的能隙（Δ ES 1-T1）减小。此外，利用计算的自旋轨道耦合系数（Hso），人们发现，|好的|T1 ≠ 2Δ ES 1 −T12为，RISC的速度越快。结果表明，所研究的分子都是有希望的TADF分子的候选者。总的来说，TADF分子的一个明智的分子设计策略是，通过扩大前线分子轨道的离域，使HOMO和LUMO之间的距离大，用第一性原理计算方法研究了8种热激活延迟荧光（TADF）中给电子基团给电子能力的影响分子的几何结构和跃迁性质以及反向系间穿越（RISC）过程。结果表明，给体部分的二苯胺取代可以轻微改变给体单元与受体单元之间的键角，但减小键长，但咔唑氧杂蒽酮分子的最低三重态（T1）除外。随着给电子基团给电子能力的增加，最高占据分子轨道（HOMO）和最低未占分子轨道（LUMO）之间的重叠减少。在给体部分引入二苯胺基团后，HOMO的离域增大，最低单重激发态（S1）与T1态之间的能隙（Δ ES 1-T1）减小。此外，与计算的自旋轨道耦合系数（Hso），人们发现，较大的…
First-principles calculations are applied for investigating influence of electron donating ability of donor groups in eight thermally activated delayed fluorescence (TADF) molecules on their geometrical structures and transition properties as well as reverse intersystem crossing (RISC) processes. Results show that the diphenylamine substitution in the donor part can slightly change the bond angle but decrease bond length between donor and acceptor unit except for the lowest triplet state (T1) of carbazole-xanthone molecule. As the electron donating ability of donor groups is increased, the overlap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) is decreased. As the diphenylamine groups are added in donor part, the delocalization of HOMO is enlarged, which brings a decreased energy gap (ΔES1-T1) between the lowest singlet excited state (S1) and T1 state. Furthermore, with the calculated spin-orbit coupling coefficient (Hso), one finds that the larger value of 〈 S1|H^so|T1 〉2ΔES1−T12 is, the faster the RISC is. The results show that all investigated molecules are promising candidates as TADF molecules. Overall, a wise molecular design strategy for TADF molecules, in which a small ΔES1-T1 can be achieved by enlarging the delocalization of frontier molecular orbitals with large separation between HOMO and LUMO, is proposed.First-principles calculations are applied for investigating influence of electron donating ability of donor groups in eight thermally activated delayed fluorescence (TADF) molecules on their geometrical structures and transition properties as well as reverse intersystem crossing (RISC) processes. Results show that the diphenylamine substitution in the donor part can slightly change the bond angle but decrease bond length between donor and acceptor unit except for the lowest triplet state (T1) of carbazole-xanthone molecule. As the electron donating ability of donor groups is increased, the overlap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) is decreased. As the diphenylamine groups are added in donor part, the delocalization of HOMO is enlarged, which brings a decreased energy gap (ΔES1-T1) between the lowest singlet excited state (S1) and T1 state. Furthermore, with the calculated spin-orbit coupling coefficient (Hso), one finds that the larger...
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