摘要
[XMo6O2 4 ]n - (X =Mo ,Pt)型多酸盐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NH+ 4 的 [PtMo6O2 4 ]8- 的电子结构进行了计算并与平衡离子为NH+ 4 的 [Mo7O2 4 ]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 [Mo7O2 4 ]6- 的抗肿瘤活性高于 [PtMo6O2 4 ]8-
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.
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2002年第2期304-310,共7页
Journal of Sichuan University(Natural Science Edition)
