Hydration of Mg++: a quantum DFT and ab initio HF study

The hydration of magnesium dication is studied using the density functional theory BPW91/6-311++G(3d,3p) and ab initio RHF/6-31G(d,p) methods. The polarizabilities, enthalpies and Gibbs free energies of Mg++ hydration are computed, up to nine added molecules of water. The entropic contribution to the hydration phenomenon is discussed using frequency analyses. The mechanism of hydration is also analyzed using the electronic chemical potential, hardness and electrophilicity concepts.