2，9-二甲基-4，7-二苯基-1，10-菲罗啉分子结构及光谱的理论计算

The PM3 program package is used to optimize 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline, and the stable structure with C_2v symmetry is obtained. On the basis of this structure, the ultraviolet spectra and IR spectra of the molecule are calculated. All the results are in relative accordance with experimental results.     

2,9—二甲基—4,7—二苯基—1,10—菲罗啉分子结构及光谱？…

用ＰＭ３系列方法对２,９－二甲基－４,７－二苯基－１,１０－菲罗啉进行了几何构型全优化,得到Ｃ２Ｖ对称性的稳定构型,以此构型为基础,计算了该分子的紫外光谱和红外光谱,计算数据与它的实验值基本相符。