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

A THEORETICAL CALCULATION OF STRUCTURE AND SPECTRA OF 2,9 DIMETHYL 4,7 DIPHENYL 1,10 PHENANTHROLINE

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。

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.