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

Quiñonero, David; Escudero, Daniel; Frontera Beccaria, Antonio; Deyà Serra, Pere Maria

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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	2008
dc.date.accessioned	2015-09-29T13:18:13Z
dc.date.available	2015-09-29T13:18:13Z
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