1,4-Azaborine as a controller of triplet energy, exciton distribution, and aromaticity in [6]cycloparaphenylenes,Journal of Materials Chemistry C

当前位置： X-MOL 学术 › J. Mater. Chem. C › 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.)

1,4-Azaborine as a controller of triplet energy, exciton distribution, and aromaticity in [6]cycloparaphenylenes
Journal of Materials Chemistry C ( IF 5.7 ) Pub Date : 2017-07-25 00:00:00 , DOI: 10.1039/c7tc02336g
Jie Wu _{1,

2,

3,

4} , Yuhe Kan _{4,

5,

6,

7,

8} , Zhenhua Xue _{1,

2,

3,

4} , Jintian Huang _{1,

2,

3,

4} , Peng Chen _{1,

2,

3,

4} , Xiaofang Yu _{1,

2,

3,

4} , Zeyu Guo _{1,

2,

3,

4} , Zhongmin Su _{4,

9,

10,

11,

12}

Affiliation

Cycloparaphenylenes (CPPs) have attracted the attention of researchers in various fields because of their unique properties, but studies and applications on host materials in the optoelectronics field are lacking. We undertook preliminary exploration and finally selected 1,4-azaborine and [6]CPP as the basic building blocks to construct a series of BN-[6]CPP hybrids. BN-[6]CPPs with various triplet energies (E_T = 1.66–3.52 eV) could be the potential hosts in full-color phosphorescent organic light-emitting diodes (OLEDs). DFT/TDA-DFT calculations showed that introduction of 1,4-azaborine rings at different positions of the [6]CPP hoop could efficiently control delocalization (localization) of triplet excitons and T₁-state aromaticity (non-aromaticity), and thus varied with the E_T. This work provides not only an efficient strategy for realizing E_T controllability for CPP-based materials by chemical modification of CPP frameworks, but also theoretical guidance for the design and prediction of novel hoop-shaped materials with high E_T in the organic optoelectronics field.

中文翻译：

[4]环对亚苯基中的1，4-氮杂硼硼烷可控制三重态能量，激子分布和芳香性

环对亚苯基（CPPs）由于其独特的性能而吸引了各个领域的研究者的注意，但是在光电子领域中对基质材料的研究和应用却很匮乏。我们进行了初步的探索，最终选择了1,4-天冬氨酸和[6] CPP作为构建一系列BN- [6] CPP杂种的基本构件。BN-[6]与各种三线态能量的CPP（Ë _Ť = 1.66-3.52 eV）的可能是在全彩色磷光有机发光二极管（OLED）的电势的主机。DFT / TDA-DFT计算表明，在[6] CPP箍的不同位置引入1，4-氮杂环可有效控制三重态激子和T _1的离域（定位）态的芳香性（非芳香性），因此随E _T的变化而变化。这项工作不仅为通过化学修饰CPP框架实现基于CPP的材料实现E _T可控性提供了有效策略，而且为有机光电领域中具有高E _T的新型箍状材料的设计和预测提供了理论指导。

更新日期：2017-09-14

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11