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Induced-Polarization Energy Map: A Helpful Tool for Predicting Geometric Features of Anion-π Complexes
Daniel Escudero1, Antonio Frontera1, David Quiñonero1
1Department 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.
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.
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