College of Chemistry and Chemical Engineering, Chifeng University, Chifeng 024000, China.
Inner Mongolia Key Laboratory of Photoelectric Functional Materials, Chifeng University, Chifeng 024000, China.
Int J Mol Sci. 2017 Oct 18;18(10):2178. doi: 10.3390/ijms18102178.
The density functional theory (DFT) and time-dependent DFT (TD-DFT) methodologies have been applied to explore on a series of star-shaped π-conjugated organoboron systems for organic light-emitting diode (OLED) materials. The compounds under investigation consist of benzene as π-bridge and different core units and triarylboron end groups. Their geometry structures, frontier molecular orbital (FMO) energies, absorption and fluorescence spectra, and charge transport properties have been investigated systematically. It turned out that the FMO energy levels, the band gaps, and reorganization energies optical are affected by the introduction of different core units and triarylboron end groups. The results suggest that the designed compounds are expected to be promising candidates for luminescent materials. Furthermore, they can also serve as hole and/or electron transport materials for OLEDs.
密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）方法已被应用于一系列星型π共轭有机硼体系的研究，以探索有机发光二极管（OLED）材料。所研究的化合物由苯作为π桥和不同的核心单元以及三芳基硼端基组成。系统研究了它们的几何结构、前沿分子轨道（FMO）能量、吸收和荧光光谱以及电荷输运性质。结果表明，不同核心单元和三芳基硼端基的引入会影响 FMO 能级、带隙和光学重组能。结果表明，所设计的化合物有望成为发光材料的候选物。此外，它们还可以用作 OLED 的空穴和/或电子传输材料。
