ABSTRACT
The electronic structure of a Lindqvist type [Mo7O24]6- anion with 5 different types of counterion (K+, Na+, NH4+, [NH3Pr]+ and [NH3Pri]+) 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 [Mo7O24]6- anions. Perhaps it can be used to explain the experiment fact that the polyoxomolybdate structure of the Mo7O24 framework is apparently of critical significance to antitumor action. On these grounds we forecast that two other lindqvist type heptamolybadates(their counterions are Na+ and [NH3Pr]+ respectively) may also exhibit antitumor activities.
