【摘要】 采用HF方法和DFT/B3LYP方法对一种新型的含芴三苯胺,即9-苯基芴-4-三苯胺有机化合物进行了基态结构全优化,CIS方法获得分子最低激发态结构,并采用TD-DFT方法计算分子的吸收光谱和发射光谱.计算结果表明,该分子从基态到激发态的跃迁,几何结构变化主要表现在分子中心三苯胺中苯环和N原子之间的二面角上,吸收及发射光谱的计算结果与实验值一致,吸收光谱为324.52nm,发射光谱为379.01nm,荧光寿命较长,为60.6637ns,是优良的典型蓝色有机电致发光材料.更多还原

【Abstract】 The structure of tris[4-(9-phenylfluoren-9-yl)phenyl] amine optimized with B3LYP and HF methods.The molecular structure of the singlet excited state was optimized by CIS method.The absorption and emission spectra based on the above structures were obtained by the TD-DFT method and also compared with the experimental data.The results indicate that the electronic excitation leads to the twist angle varieties between the N atom and phenyl in the triphenylamine core.The calculated absorption and emission spectra agree well with the experimental data,which are 324.52 and 379.01 nm,respectively.And the molecule has a long emission lifetime,60.663 7 ns.All the calculated results show that this fluorene-triphenylamine hybrid is promising as useful blue light emitting materials.更多还原