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

Daniel Escudero; Antonio Frontera; David Quiñonero; Antoni Costa; Pablo Ballester; Pere M Deyà

doi:10.1021/ct700122y

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

J Chem Theory Comput. 2007 Nov;3(6):2098-107. doi: 10.1021/ct700122y.

Authors

Daniel Escudero¹, Antonio Frontera¹, David Quiñonero¹, Antoni Costa¹, Pablo Ballester¹, Pere M Deyà¹

Affiliation

¹ Department of Chemistry, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, E-07122 Palma de Mallorca, Spain, and ICREA and Institute of Chemical Research of Catalonia (ICIQ), Avinguda Països Catalans 16, 43007 Tarragona, Spain.

PMID: 26636203
DOI: 10.1021/ct700122y

Abstract

In this manuscript we propose the use of a new tool that we have found useful to predict the geometries of ion-π 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.