平衡离子对抗肿瘤多酸药物[Mo_7O_(24)]^(6-)电子结构影响的研究

Effect of Different Types of Counterion on the Electronic Structure of an Antitumor Polyoxomolybdate [Mo_7O_(24)]^(6-)

L indqvist型 [Mo7O2 4 ]6 - 是一类具有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)对一系列具有不同平衡离子的 [Mo7O2 4 ]6 -的电子结构进行了计算。结果表明 ,平衡离子 (分别为 K+、Na+ 、NH4 + 、[NH3Pr]+ 和 [NH3Pri]+ )对原子静电荷、键级、分子轨道能级、总态密度、L U MO的组成以及总能等电子结构 ,没有显著影响。该结果首次为 Mo7O2 4 框架结构对抗肿瘤具有决定性作用的实验事实提供了理论依据。据此 ,我们预测 ,平衡离子为 Na+ 、[NH3Pr]+ 的 L

The electronic structure of a Lindqvist type [Mo 7O 24 ] 6 anion with 5 different types of counterion(K +?Na +?NH 4 +? + and [NH 3Pr i] +) was calculated by using the Discrete Variational Method coupled with Density Functional Theory (DFT DVM). It could be concluded through variance analysis to the calculated results that the type of counterion does not influence remarkably the electronic structure of [Mo 7O 24 ] 6 anions. Perhaps it can be used to explain the experiment fact that the polyoxomolybdate structure of the Mo 7O 24 framework is apparently of critical significance to antitumor action. On these grounds we forcast that two other lindqvist type heptamolybdates(their counterions are Na + and + respectively) may also exhibit antitumor activities.