Towards a computational treatment of polyoxometalates in solution using QM methods and explicit solvent molecules

This study is aimed at developing an explicit solvent model for highly charged species such as polyoxometalates. The model includes solvent molecules in the first solvation shell explicitly, and long-range bulk effects and counter-ions as a set of single point charges. The model strongly stabilizes the electronic structure of the Keggin anion. The energies of the Kohn–Sham orbitals obtained using our model lie very close to those computed using the COSMO continuum solvent model; moreover, the total solvation energy evaluated with our model compares well to the value calculated by COSMO.