Electronic property and molecule design for luminescent metal complexes of tris(8-hydroxyquinoline) gallium

By means of ab initio HF and DFT B3LYP methods, the structure of Gaq3 (q = 8-hydroxyquinoline) was optimized. The frontier molecular orbital characteristics and energy levels of Gaq3 have been analyzed systematically in order to study the electronic transition mechanism in Gaq3. Three derivatives of Gaq3 and their polymers were designed and the possibilities that they were employed as luminescent materials were discussed. The regularities and characteristic of energy bands of Gaq3 and its derivatives were also investigated. The results show that the electronic π-π* transitions in Gaq3 are localized on the quinolate ligands. The emission of Gaq3 is due to the electron transitions from a phenoxide donor to a pyridyl acceptor. Two possible electron transfer pathways are presented, one by carbon atoms, and the other via metal cation Ga3 . The derivatives of Gaq3 may possess high luminescence efficiency.     

二邻苯二胺合镍(Ⅱ)载流子传输性能的理论研究

利用密度泛函理论UB3LYP方法, 对二邻苯二胺合镍(Ⅱ)(PHDANI)的基态和离子态几何结构进行全优化, 模拟其双自由基特性. 运用势能面曲线法计算了PHDANI的空穴和电子重组能. 从晶体结构中选出所有可能最近的载流子传输路径, 计算相应的传输积分, 结合Marcus电荷转移理论探讨PHDANI的载流子传输性质. 计算结果表明, 在单重态双自由基特性下, 空穴和电子的迁移率分别达到0.253和0.135 cm²·V^-1·s^-1, 空穴和电子传输迁移率都很高且能达到平衡, 从理论层面上阐明了PHDANI可以作为很好的双极性传输材料.