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dc.contributor.authorSánchez-Sanz, Goar-
dc.contributor.authorAlkorta, Ibon-
dc.contributor.authorElguero, José-
dc.date.accessioned2017-04-10T10:57:35Z-
dc.date.available2017-04-10T10:57:35Z-
dc.date.issued2017-
dc.identifierdoi: 10.3390/molecules22020227-
dc.identifierissn: 1420-3049-
dc.identifiere-issn: 1420-3049-
dc.identifier.citationMolecules 22 (2017)-
dc.identifier.urihttp://hdl.handle.net/10261/148214-
dc.description.abstractA theoretical study of the peri interactions, both intramolecular hydrogen (HB) and chalcogen bonds (YB), in 1-hydroxy-8YH-naphthalene, 1,4-dihydroxy-5,8-di-YH-naphthalene, and 1,5-dihydroxy-4,8-di-YH-naphthalene, with Y = O, S, and Se was carried out. The systems with a OH:Y hydrogen bond are the most stable ones followed by those with a chalcogen O:Y interaction, those with a YH:O hydrogen bond (Y = S and Se) being the least stable ones. The electron density values at the hydrogen bond critical points indicate that they have partial covalent character. Natural Bond Orbital (NBO) analysis shows stabilization due to the charge transfer between lone pair orbitals towards empty Y-H that correlate with the interatomic distances. The electron density shift maps and non-covalent indexes in the different systems are consistent with the relative strength of the interactions. The structures found on the CSD were used to compare the experimental and calculated results.-
dc.description.sponsorshipWe thank the Ministerio de Ciencia e Innovación (Project No. CTQ2015-63997-C2-2-P) and the Comunidad Autónoma de Madrid (Project FOTOCARBON, ref S2013/MIT-2841) for continuous support. Thanks are given to the CTI (CSIC), to Irish Centre for High-End Computing (ICHEC) for the provision of computational facilities. G.S.-S. would like to thank the Human Frontier Science Program (Project Reference: LT001022/2013-C) for their support.-
dc.publisherMolecular Diversity Preservation International-
dc.rightsopenAccess-
dc.subjectMP2-
dc.subjectnon-covalent interactions-
dc.subjecthydrogen bonds-
dc.subjectintramolecular interactions-
dc.subjectinteraction energy-
dc.subjectchalcogen bonds-
dc.titleTheoretical study of intramolecular interactions in peri-substituted naphthalenes: Chalcogen and hydrogen bonds-
dc.typeartículo-
dc.identifier.doi10.3390/molecules22020227-
dc.relation.publisherversionhttp://dx.doi.org/10.3390/molecules22020227-
dc.date.updated2017-04-10T10:57:35Z-
dc.description.versionPeer Reviewed-
dc.language.rfc3066eng-
dc.contributor.funderHuman Frontier Science Program-
dc.contributor.funderComunidad de Madrid-
dc.contributor.funderMinisterio de Economía y Competitividad (España)-
dc.relation.csic-
dc.identifier.funderhttp://dx.doi.org/10.13039/100004412es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100003329es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/100012818es_ES
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