9-苯基芴-4-三苯胺电致发光材料的光电性质  

Optical and electronic properties of tris[4-(9-phenylfluoren-9-yl)phenyl] amine as light-emitting materials

作　　者：刘艳玲[1] 韩立志[1] 张弘[1] 任爱民[2] 刘朋军[1] 

机构地区：[1]海南师范大学化学与化工学院,海南海口571158 [2]吉林大学理论化学计算国家重点实验室,吉林长春130023

出　　处：《分子科学学报》2010年第3期168-172,共5页Journal of Molecular Science

基　　金：吉林大学理论化学计算国家重点实验室开放课题;海南师范大学博士科研启动基金资助项目

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.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.

关 键 词：电致发光 前线轨道 激发态 电离能 电子亲和势 含时密度泛函理论 

分 类 号：O641[理学—物理化学]