College of Chemistry and Chemical Engineering, Chifeng University, Chifeng 024000, China.
J Mol Graph Model. 2013 May;42:120-8. doi: 10.1016/j.jmgm.2013.04.001. Epub 2013 Apr 9.
A series of D-π-A bipolar molecules with triphenylamine (TPA) fragments as donors, 1,8-naphthalimide (NI) fragments as acceptors, and different π-conjugated bridges (CB) as π-conjugated bridges have been designed to explore their optical, electronic, and charge transport properties as charge transport and luminescent materials for organic light-emitting diodes (OLEDs). The frontier molecular orbitals (FMOs), natural population analysis (NPA), and local density of states analysis have turned out that the vertical electronic transitions of absorption and emission are characterized as intramolecular charge transfer (ICT). The calculated results show that their optical and electronic properties are affected by the π-conjugated bridges in bipolar molecules. The electron-donating (-withdrawing) π-conjugated bridges serve as donors (acceptors) for the compounds under investigation. Our results suggest that these bipolar molecules are expected to be promising candidates for holes transport and luminescent materials for OLEDs. The results presented show that varying the π-conjugated bridges of bipolar molecules is a highly promising approach to develop this series of materials for OLEDs applications.
一系列具有三苯胺（TPA）片段作为供体、1,8-萘二甲酰亚胺（NI）片段作为受体和不同π-共轭桥（CB）作为π-共轭桥的 D-π-A 双极分子被设计用于探索它们的光学、电子和电荷输运特性，作为有机发光二极管（OLED）的电荷输运和发光材料。前沿分子轨道（FMO）、自然电子密度分析（NPA）和局域态密度分析表明，吸收和发射的垂直电子跃迁特征为分子内电荷转移（ICT）。计算结果表明，它们的光学和电子性质受双极分子中π-共轭桥的影响。电子供体（吸电子）π-共轭桥作为所研究化合物的供体（受体）。我们的结果表明，这些双极分子有望成为空穴传输和 OLED 发光材料的有前途的候选材料。所呈现的结果表明，改变双极分子的π-共轭桥是开发用于 OLED 应用的这一系列材料的一种很有前途的方法。
