Lindqvist型抗肿瘤多酸药物[XMo6O24]n-(X=Pt,Mo)的电子结构研究

XMo6O24]^n-(X=Pt,Mo)型多盐酸是一类具有体内抗肿瘤活性的多酸药物。运用密度泛涵理论中的离散变分方法（DFT－DVM）对平衡离子分别为K^ 和NH4^ 的PtMo6O24]^8-的电子结构进行了计算并与平衡离子与NH4^ 的Mo7O24]^6-的电子结构进行了比较。结果表明，平衡离子改变对原子静电荷、键级、HOMO、LUMO的组成、分子轨道能级以及态密度等，没有显著影响；而改变中心原子却对电子结构有显著影响。这一结果对 Mo7O24]^6-的抗肿瘤活性高于PtMo6O24]^8-的实验现象作出了合理解释。

Study on Electronic Structure of the Lindqvist Type Antitumor Polyoxometalates [XMo6O24]n-(X=Pt,Mo)

The electronic structure of a lindqvist type PtMo 6O 24] 8- anion with 2 different types of counterion, which are K and NH 4, was calculated by using the discrete variational method coupled with density functional theory (DFT-DVM) and it was compared with that of Mo 7O 24] 6- with the counterion of NH 4. It could be concluded through variance analysis to the calculated results that changing counterion does not influence remarkably on the electronic structure of PtMo 6O 24] 8- anion but that of XMo 6O 24] n- (X=Pt, Mo) will be influenced remarkbly by changing central atom. The difference of antitumor activity between PtMo 6O 24] 8- and Mo 7O 24] 6- was explained by the aid of their electronic structure.