IS POLARIZATION IMPORTANT IN CATION-PI INTERACTIONS

The importance of cation-->aromatic polarization effects on cation-pi interactions has been explored. Theoretical calculations demonstrate t hat polarization is a large contribution to cation-aromatic interactio ns, and particularly to cation-pi interactions. For a series of compou nds with a similar aromatic core, polarization is constant and makes s mall influence in the relative cation-binding energies. However, when the aromatic core changes polarization contributions might be very dif ferent. We found that the generalized molecular interaction potential with polarization is a very fast and powerful tool for the prediction of cation binding of aromatic compounds.