几种稠环芳烃有机EL材料性能的量子化学理论研究  

Quantum chemistry study on properties of several plocyclic arene EL materials

作　　者：廖显威[1,2] 李来才[1,2] 唐作华[1,2] 

机构地区：[1]四川师范大学化学系 [2]四川大学化学系

出　　处：《原子与分子物理学报》1999年第3期449-452,共4页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金;四川省教委重点科研项目

摘　　要：采用量子化学半经验方法（ＲＨＦ／ＰＭ３）对几种稠环芳烃化合物电致发光（ＥＬ）材料的性质进行了理论研究。利用能量梯度法优化构型，对各优化的构型作振动分析，均未出现虚频率。在此基础上，采用ＲＨＦ／ＣＩＳ方法计算其电子光谱。并给出了化合物ＥＬ１，ＥＬ２电子光谱的最大波长λ与ＣＩＳ组态之间的关系。所有计算结果与实验值基本吻合。This paper gives a theoretical study on several polycyclic arene electroluminescent(EL) materials. their geometric configurations have been optimized by semi empirical RHF/PM3 of quantum chemistry. For all optimized configurations, there is no imaginary frequence in the vibrational analysis. On this basis, the electronic spectra have been calculated by RHF/CIS. The relation between CIS configuration numbers and maximum wave length λ of electronic spectra has been discussed for EL1 and EL2. All calculated results are consistent with experimental values on the whole.

关 键 词：量子化学 CIS 电子光谱 稠环芳烃 电致发光材料 

分 类 号：O641.121[理学—物理化学] TN383.104[理学—化学]