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dc.contributor.authorAparicio Martínez, Santiago 
dc.date.accessioned2018-05-21T11:03:00Z
dc.date.available2018-05-21T11:03:00Z
dc.date.issued2010-05
dc.identifier.issn1422-0067
dc.identifier.urihttp://hdl.handle.net/10259/4799
dc.description.abstract17 selected flavones derivatives, flavonoids, were analyzed through a systematic B3LYP∕6-311++G** computational study with the aim of understanding the molecular factors that determine their structural and energetic properties in gas phase. Flavonoids were selected in a systematic way to infer the effect of the number and relative positions of hydroxyl groups on molecular properties. Different conformers for each flavonoid were analyzed and the strength and topology of the intramolecular hydrogen bonds studied through the computation of the corresponding torsional profiles. Atoms in a Molecule, and Natural Bond Orbital methodology was applied to the analysis of charge distribution along the studied molecules, and the intramolecular hydrogen bonds. Molecular shapes were studied through full geometry optimization, and the position of the catechol ring analyzed through dihedral scans.en
dc.format.mimetypeapplication/pdf
dc.language.isoenges
dc.publisherMDPIen
dc.relation.ispartofInternational Journal of Molecular Sciences. 2010, V. 11, n. 5, 2017-2038en
dc.rightsAttribution 3.0 Unported
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/
dc.subjectflavonoidsen
dc.subjectDFTen
dc.subjecthydrogen bondingen
dc.subjectAIMen
dc.subjectNBOen
dc.subject.otherQuímica físicaes
dc.subject.otherChemistry, Physical and theoreticalen
dc.titleA systematic computational study on flavonoidsen
dc.typeinfo:eu-repo/semantics/article
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.relation.publisherversionhttps://doi.org/10.3390/ijms11052017
dc.identifier.doi10.3390/ijms11052017
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersionen


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