不同取代基团会引起电子光谱发生不同的变化， 为获得分子结构与电子光谱之间的关系， 采用量子化学计算方法进行了理论分析。 使用DFT、 CIS分别对基态、 激发态进行几何结构优化， 再用TDDFT计算优化结果得出电子光谱。 结果表明： 不同取代基团都改变了碳氮环基态、 激发态的几何构型， 前线区域轨道能量， π电子共轭系统， 这些变化都导致电子光谱发生相应变化。 得出不同取代基对电子光谱的影响规律， 为电子光谱分析鉴定衍生物提供了理论参考。

Different substituents result in different changes in electron-photon spectra, and to reveal the relationship between substituents and spectra, a theoretical investigation was elaborated via quantum chemical calculations. Density functional theory and single excitation configuration interaction were respectively employed in optimizing geometric and electronic structures of ground and excited states, and the absorption and emission spectra were studied by time-dependent density functional theory methods. The results show that all the different substituents bring on different geometric and electronic structures of ground and excited states, different energies of frontier molecular orbitals as well as different π-conjugated systems, the spectra change with all the differences，and relationships are brought out in this paper, which gives theoretical reference for identifying different derivatives from electron-photon spectra.