摘要
采用量子化学半经验方法PM 3对几种含氮芳烃电致发光材料 (EL)的性质进行了理论研究 ,对化合物FL - 7,作了构象分析 ,找到了能量最低的构象。对各化合物优化后的构型作振动分析 ,均未出现虚频率 ,在此基础上 ,采用CIS方法计算电子光谱 ,并给出了 4种化合物FL - 4 ,FL - 7,FL - 10 ,FL - 12的荧光光谱。所有计算结果与实验值基本吻合。
A theoretical study on several nitrogen containing arene electroluminescent(EL) materials by semi empirical PM3 is given in this paper. Conformation analysis has been carried out for compound FL-7. The conformation with the lowest energy is obtained. For all optimal configurations, there is no imaginary frequency in vibrational analysis. On this basis, the electronci spectra have been calculated by CIS method. All calculated results are basically consistent with experimental values.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2000年第3期426-430,共5页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金资助项目!(2 98740 2 7)
四川省教委重点科研资助课题
关键词
含氮芳烃化合物
EL材料
量子化学
nitrogent containing arene compound
EL materials
quantum chemistry
electronic spectrum
