为了开发稠环化合物3-苯基-6-(4-甲苯基)-1,2,4-三唑[4,3-b]-1,2,4-三嗪的光电性能, 本文利用Gaussian程序研究了该化合物的晶体结构, 采用密度泛函理论B3LYP方法选取6-31G(d)基组对其性能进行了量子化学计算研究, 得到了稳定的几何构型和键长、键角且数据与实验值相符。从电荷转移、前线轨道能量和电子发射光谱等性质探讨了6位苯环上含有不同取代基时化合物性能的变化, 含不同取代基时化合物分子的发射波长介于512～521 nm之间, 并对含不同取代基化合物的光电性能进行分析。不同取代基以诱导和共轭效应协同作用于化合物上, 通过改变电荷转移数量来影响化合物光电性能。根据计算结果预见该类化合物可以用来做光电材料。

In order to explore the photoelectric properties of the fuse ring compound 3- phenyl-6-(4-methylphenyl)- 1,2,4-triazolo [4,3-b]- 1,2,4-triazine, the compound crystal structure had been computed by Gaussian program, its properties were studied with density functional theory B3LYP method using 6-31G(d) basis set, and the stably geometric configuration and bond length,bond angle are obtained and accorded with the experimental value. The properties of the title compounds attaching different substituent to 6-position phenyl have been discussed through the transfer of electric charge, energy level of the frontier molecular orbit and the emission spectrum and so on.The emission wavelength of the compounds attaching different substituent is in 512 ～521 nm, and the photoelectric properties of the compounds with different substituent were analyzed. Different substituent operates on the related compound by inductive and conjugative effect,and meanwhile the properties were affected by altering transferred electric charge number.These fuse ring compounds can be used as photoelectric materials based on computed result.