摘要
运用密度泛涵理论中的离散变分方法 (DFT -DVM)对不同质子化程度的 [HxPtMo6O2 4]( 8-x) -(x =3.5、4 .5、6 )的电子结构进行了计算并对计算结果作了方差分析和F检验。结果表明 ,质子化程度的改变对原子静电荷 (除Mo原子电荷外 )、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。根据计算和分析检验的结果推测 ,x =4 .5和x =6的Andeson平面型 [HxPtMo6O2 4]( 8-x) -也将具有抗肿瘤活性。
The electronic structure of the Anderson flat type [H x PtMo 6O 24 ] (8- x )- ( x =3.5?4.5 and 6) anion was calculated by using the Discrete Variational Method together with Density Functional Theory (DFT-DVM). It was concluded that the difference of protonation does not influence remarkably on the electronic structure of [PtMo 6O 24 ] 8- anion and the Anderson planar type [H x PtMo 6O 24 ] (8- x )- ( x =4.5 and 6) may also exhibit antitumor activities as [H 3.5 PtMo 6O 24 ] 4.5- do.
出处
《四川大学学报（工程科学版）》
EI
CAS
CSCD
2001年第6期50-54,共5页
Journal of Sichuan University (Engineering Science Edition)
