Molecular interaction potential with polarization (MIPp) study of the interplay between anion-pi and hydrogen bonding interactions.

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dc.contributor.author Quiñonero, David
dc.contributor.author Escudero, Daniel
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2015-09-29T13:18:13Z
dc.date.available 2015-09-29T13:18:13Z
dc.date.issued 2008
dc.identifier.citation 1874-4125
dc.identifier.uri http://hdl.handle.net/11201/1491
dc.description.abstract The interplay between cation-π and hydrogen bonding interactions involving aromatic rings is studied by means of Molecular Interaction Potential with polarization (MIPp) calculations. We have analyzed the effect of the participation of the aromatic in hydrogen bonding interactions on the ion-binding affinity of the arene, by means of Molecular Electrostatic Potential (MEP), MIPp and ab initio calculations. We have observed that when the aromaric ring participates in hydrogen bonding interaction as hydrogen bond (HB) donor its capacity for interacting with cations (cation-π interaction) augments. In addition when the arene is forming hydrogen bonding interactions as HB acceptors, the capacity of the aromatic ring for interacting with anion increments (anion-π interaction). This mutual influence of cation-π and HB interactions is studied and analyzed by means of the MIPp partition schem
dc.publisher Bentham Science Publishers Ltd.
dc.relation.isformatof Reproducció del document publicat a: 10.2174/1874412500801010036
dc.relation.ispartof The Open Chemical Physics Journal, 2008, vol. 1, p. 36-41
dc.rights cc-by (c) Quiñonero, David et al., 2008
dc.rights.uri http://creativecommons.org/licenses/by/3.0/es
dc.title Molecular interaction potential with polarization (MIPp) study of the interplay between anion-pi and hydrogen bonding interactions.
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/publishedVersion
dc.date.updated 2015-09-29T13:18:14Z
dc.rights.accessRights info:eu-repo/semantics/openAccess


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cc-by (c) Quiñonero, David et al., 2008 Except where otherwise noted, this item's license is described as cc-by (c) Quiñonero, David et al., 2008

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