“CH”/N取代对BTD衍生物光电性质影响的理论研究  

Theoretical study on the optoelectronic properties of "CH"/N substituted BTD-based derivatives

作　　者：胡波[1,2] 刘腊梅[1] 张浩[3] 

机构地区：[1]吉林师范大学化学学院,吉林四平136000 [2]吉林师范大学环境友好材料制备与应用教育部重点实验室,吉林四平136000 [3]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》2012年第1期79-83,共5页Journal of Molecular Science

基　　金：吉林省"十一五"科学技术研究资助项目(2010142);四平市科技发展计划资助项目(2010009)

摘　　要：采用量子化学方法研究了"CH"/N杂原子取代对2,1,3-苯并噻二唑衍生物(BTD)的电子性质、光谱性质以及电荷传输性质的影响,为新型有机发光材料的设计与合成提供了可靠的理论基础和指导.研究结果表明,在基态和激发态,与母体分子相比,"CH"/N取代同时降低了最高占据轨道和最低空轨道的能量.而且,与母体分子相比,"CH"/N取代衍生物的能隙升高."CH"/N取代使母体分子吸收和发射光谱发生了蓝移,并且使发射光谱的振子强度增大."CH"/N取代衍生物具有较小的空穴重组能,可以作为有机发光二极管的空穴传输材料.Organic electroluminescent materials have received much attention because of their enormous potential applications. We studied the variation in the electronic, optical, and charge transport proper- ties upon the ＂CH＂/N substitution based on the 2,1,3-benzothiadiazole derivative by quantum-chemi- cal calculations. The results show that,single and double ＂CH＂/N substitutions decrease both the en- ergies of the highest occupied molecular orbital and the lowest unoccupied orbital in comparison with those of the pristine molecule. The energy gaps increase with respect to the pristine molecule. Moreo- ver,compared to those of the pristine molecule,The absorption and emission spectra of ＂CH＂/N sub- stituted derivatives exhibit blue shifts to some extent and the oscillator strength of the emission spec- tra increase. The hole reorganization energies of ＂CH＂/N substituted derivatives are small to be used as hole transportation materials in organic light-emitting diodes（OLEDs）.

关 键 词：有机电致发光 2  1  3-苯并噻二唑 电子性质 光谱性质 重组能 

分 类 号：O640[理学—物理化学]