The electronic spectra of the compounds were studied with the method of DFT,the calculated results show that the methyl has more influenced on FMO structure. Transition of non-bond electron takes place in the system with bromine atom.

• 采用量子化学DFT方法计算了4种取代邻苯二腈化合物的电子光谱；计算结果显示；甲基对FMO能级结构有较大的影响；Br原子的非键电子产生了跃迁.