Keggin型多钼氧酸盐有机衍生物的电子性质与抗病毒活性的密度泛函理论研究  

Theoretical study of the electronic properties and antiviral activities of heteropolyoxomolybdate-amino acid by DFT

作　　者：司艳玲[1] 于海玲[1] 赵欣宇[1] 赵成爱[1] 康立娟[1] 

机构地区：[1]吉林农业大学资源与环境学院,吉林长春130118

出　　处：《东北师大学报（自然科学版）》2011年第3期84-87,共4页Journal of Northeast Normal University(Natural Science Edition)

基　　金：吉林省自然科学青年基金资助项目(201101116);吉林农业大学博士启动基金资助项目(201018)

摘　　要：运用密度泛函理论(DFT)方法研究了Keggin型多酸化合物(C5H13N2O2)2(H3O)PMo12O40,(C5H14N2O2)2SiMo12O40和(C5H14N2O2)2GeMo12O40的几何结构、氧化还原性质.根据多酸化合物对肿瘤细胞的抗病毒活性与其氧化还原能力的关系,比较了目标化合物的活性大小,设计了中心原子为As,Sb和Sn的上述钼酸有机衍生物,从理论上预测其具有抗病毒活性.结果表明:改变中心原子P,Si和Ge对其氧化还原能力有显著影响;(C5H13N2O2)2(H3O)AsMo12O40,(C5H13N2O2)2(H3O)SbMo12O40和(C5H14N2O2)2SnMo12O40的抗病毒活性依次增强.Keggin-heteropolyoxomolybdates functionalized by amino acid（C5H13N2O2）2（H3O）PMo12O40,（C5H14N2O2）2SiMo12O40 and（C5H14N2O2）2GeMo12O40 display activities against human cancer cells.Calculations based on density functional theory（DFT） have been carried out to investigate the geometric structures and redox properties of the title complexes.The results show that changing central atom P,Si,Ge will influence remarkably on the redox properties.The inhibitory activity on tumor cells of POMs is relevant to the oxidation-reduction ability.Therefore,it can be proposed the sequence of antitumor activities of the complexes.In addition,the complexes（C5H13N2O2）2（H3O）AsMo12O40,（C5H13N2O2）2（H3O）SbMo12O40 and（C5H14N2O2）2SnMo12O40 are designed and analyzed,which may also exhibit inhibitory actions to the human cancer cells.

关 键 词：多金属氧酸盐 密度泛函理论 抗病毒活性 

分 类 号：O61[理学—无机化学]