氟代有机光电功能小分子材料的研究

Research on Fluorinated Small Molecule Organic Materials

有机电致发光材料是有机电致发光器件的基本与核心,发展新型有机光电材料也是国际上此领域的热点。在过去的几十年里,氟化通过降低能级被用来增强小分子或者聚合物的稳定性、电子传输和双极传输性能,尤其是在有机发光二极管中,特别是C-H…F相互作用(类似氢键)在固态堆积时具有重要的作用,能引起典型的π-堆积排列方式,从而增强电荷迁移率。作者研究团队系统地研究了不同位置和数目取代的氟或三氟甲基等吸电子基团对不同材料体系吸收与发射光谱、HOMO/LUMO能级、热性质以及材料的空穴传输和发光性能的影响,同时运用量化计算进行了相应的理论分析,最终发展了一系列新型空穴传输材料、双极性的主体材料以及深蓝光的荧光客体材料。

The relevance of f[uoro compounds in science as well as in everyday life is increasing year by year, this class of compounds is of importance for all parts of our daily life. Special interest is attaching to several classes of fluorinated molecules such as pharmaceutical compounds and functional materials of importance in various applied fields. Fluorination has been used in the past decade as a route to induce stability and electron transport or ambipolar transport in organics by lowering the energy levels in the small molecules or polymers, especially for OLEDs. Moreover, the -H---F interactions, similar to a hydrogen bond, play an important role in the solid state organization of fluorine compounds bearing both C-F and C-H bonds, originating a typical w-stack arrangement which enhances the charge carrier mobility. We systematically studied the effect of different fluorine groups on the absorption and fluorescence spectra, energy levels （HOMO/LUMO） , thermal stability as well as the hole-transport and luminescent ability of the different materials in experiment and theory, especially by theoretical calculations employing the B3 LYP function.