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

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dc.contributor.author Escudero, Daniel
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Costa Torres, Antonio
dc.contributor.author Ballester Balaguer, Pablo José
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-10-08T11:25:18Z
dc.identifier.uri http://hdl.handle.net/11201/147990
dc.description.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.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1021/ct700122y
dc.relation.ispartof Journal Of Chemical Theory And Computation, 2007, vol. 3, num. 6, p. 2098-2107
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Induced-Polarization Energy Map: A Helpful Tool for Predicting Geometric Features of Anion-pi Complexes
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-08T11:25:18Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1021/ct700122y


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