The optimized geometries and electronic structures of pyridopyrimidines derivatives were calculated by the DFT method of quantum chemistry at B3LYP/6-31G basis set levels.

• 采用量子化学密度泛函理论(DFT)方法,在B3LYP/6-31G*基组水平上对吡啶并嘧啶类衍生物进行了几何构型优化和电子结构计算。