Induced-Polarization Energy Map: A Helpful Tool for Predicting Geometric Features of Anion-pi Complexes

Abstract

[eng] In this manuscript we propose the use of a new tool that we have found useful to predict the geometries of ion-ð complexes. This tool is entitled the Induced-Polarization Energy map (IPE map). The novelty of this representation is that in the map 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.