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dc.contributor.authorAlkorta, Ibones_ES
dc.contributor.authorMata, Ignasies_ES
dc.contributor.authorMolins, Elieses_ES
dc.contributor.authorEspinosa, Enriquees_ES
dc.date.accessioned2017-06-01T11:03:21Z-
dc.date.available2017-06-01T11:03:21Z-
dc.date.issued2016-06-27-
dc.identifier.citationChemistry - a European Journal 22(27): 9226-9234 (2016)es_ES
dc.identifier.issn0947-6539-
dc.identifier.urihttp://hdl.handle.net/10261/150788-
dc.description.abstractA theoretical study on some carboxylic acid dimers formed by positively or negatively charged molecules has been carried out by using DFT methods. The resulting dimers possess either a charge of +2 or −2. In addition, the corresponding neutral complexes have also been considered. The electron density distribution described by the atoms in molecules and the natural bond orbital methods, as well as the electric field maps of the systems, have been analyzed and compared without finding significant differences between the neutral and ionic complexes. The interaction energy along the dissociation path of the charged dimers shows both a local minimum and a local maximum, defining a stability region between them. When this energetic profile is recalculated by removing the repulsion between the charged groups, it resembles to those of the neutral molecules. Hence, the characteristics of the charged dimers are similar to those of the neutral ones: the addition of a repulsion term for the charged groups permits to retrieve the energetic profiles dependence with the distance in the charged system. The interacting quantum atom (IQA) method has been used to calculate the interaction energy terms, including the classic Coulombic term between the whole molecules and the corresponding of the carboxylic acid groups. The IQA results show repulsive electrostatic interactions when the whole molecules are considered in the ionic complexes, but attractive ones between the carboxylic groups in both neutral and ionic complexes.es_ES
dc.description.sponsorshipThis work was supported by the Spanish Ministerio de Economía y Competitividad (Grants CSD2007-00041, ENE2012-36368-C02-02, ENE2015-63969, SEV2015-0496 and CTQ2015-63997-C2-2-P), the Catalan Government (Grant PRC 2014SGR-1643), and the Autonomous Community of Madrid (S2013/MIT2841, Fotocarbon).es_ES
dc.language.isoenges_ES
dc.publisherWiley-VCHes_ES
dc.relationinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/ENE2015-63969-C3-3-Res_ES
dc.relationinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/SEV-2015-0496es_ES
dc.relationinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2015-63997-C2-2-Pes_ES
dc.relation.isversionofPostprintes_ES
dc.rightsopenAccessen_EN
dc.subjectCharged complexeses_ES
dc.subjectElectric fieldes_ES
dc.subjectHydrogen bondses_ES
dc.subjectInteracting quantum atomses_ES
dc.subjectNeutral complexeses_ES
dc.titleCharged versus Neutral Hydrogen-Bonded Complexes: Is There a Difference in the Nature of the Hydrogen Bonds?es_ES
dc.typeartículoes_ES
dc.identifier.doi10.1002/chem.201600788-
dc.description.peerreviewedPeer reviewedes_ES
dc.relation.publisherversionhttp://dx.doi.org/10.1002/chem.201600788es_ES
dc.embargo.terms2017-06-27es_ES
dc.contributor.funderMinisterio de Economía y Competitividad (España)es_ES
dc.contributor.funderGeneralitat de Catalunyaes_ES
dc.contributor.funderComunidad de Madrides_ES
dc.relation.csices_ES
oprm.item.hasRevisionno ko 0 false*
dc.identifier.funderhttp://dx.doi.org/10.13039/501100003329es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100002809es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/100012818es_ES
dc.type.coarhttp://purl.org/coar/resource_type/c_6501es_ES
item.openairetypeartículo-
item.cerifentitytypePublications-
item.languageiso639-1en-
item.grantfulltextopen-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextWith Fulltext-
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