Induced-polarization energy map:: A helpful tool for predicting geometric features of anion-π complexes

In this manuscript we propose the use of a new tool that we have found useful to predict the geometries of ion-pi complexes. This tool is entitled the Induced-Polarization Energy map (IPE map). The novelty of this representation is that in the mar) only the contribution of the ion-induced polarization term to the total interaction energy for a given noncovalent interaction is contoured in a 2D region. The IPE map has been found useful to predict and explain geometries of several complexes of a tetrahedral 2 anion (BF4(-)) with perfluoropyrazine, perfluoropyridazine, perfluoropyrimidine, the three isomers of perfluorotriazine, and the three isomers of perfluorotetrazine.