At chapter 6, the studies on the oxovanadium complexes bpV(phen), bpV(bipy), bpV(pic), bpV(NH3)2, bpV(ox) and bpV(NH3) were carried out with DFT.

• 第六章使用Gaussian 98程序，采用密度泛函理论DFT中的B3LYP方法和有效势LANL2DZ基组，对bpV(phen)、bpV(bipy)、bpV(pic)、bpV(NH_3)_2、bpV(ox)和bpV(NH_3)六个氧钒配合物进行理论计算。