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