摘要
运用第一原理密度泛涵理论中的离散变分方法 ( DFT-DVM) [1 ] 对具有抗肿瘤活性的多酸药物三合水七钼酸异丙基胺的阴离子 [Mo7O2 4]6 - 进行了电子结构研究 ,获得了键级、不等价原子的电子占据数、原子净电荷、分子轨道能级以及 [Mo7O2 4]6 - 的 HOMO和 LUMO组成等数据 ,并对该药物的活性和作用机理从电子结构的角度进行了讨论。
The electronic structure of a potent anti tumor polyoxomolybdate [Mo 7O 24 ] 6- has been calculated by using the Discrete Variational Method coupled with the first principal Density Functional Theory (DFT-DVM).Data such as bond orders,occupation numbers of basis functions,net electronic charges,molecular orbital levels,main constituents of HOMO and LUMO of the anion were acquired.The anti tumor bioactivity and the anti tumor mechanism of this medicine were discussed from the viewpoint of electronic structure.
出处
《化学研究与应用》
CAS
CSCD
2000年第6期621-625,共5页
Chemical Research and Application
关键词
多钼酸
电子结构
密度泛涵
抗肿瘤多酸药物
lindqvist type polyoxomolybdate anion
DFT
DVM
electronic structure
anti tumor
