Computational nutraceutics: Chemical reactivity properties of the flavonoid Naringin by means of conceptual DFT

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dc.contributor.authorMartínez-Araya, J.
dc.contributor.authorSalgado-Morán, G.
dc.contributor.authorGlossman-Mitnik, D.
dc.date.accessioned2023-04-27T17:35:05Z
dc.date.available2023-04-27T17:35:05Z
dc.date.issued2013
dc.descriptionIndexación: Scopus.
dc.description.abstractThe M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the Naringin molecule. The chemical reactivity descriptors have been calculated through Conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices and the dual descriptor f (2) (r). A comparison between the descriptors calculated through vertical energy values and those arising from the Koopmans' theorem approximation has been performed in order to check for the validity of the last procedure.es
dc.description.urihttps://www.hindawi.com/journals/jchem/2013/850297/
dc.identifier.citationJournal of Chemistry, 2013, Article number 850297es
dc.identifier.doi10.1155/2013/850297
dc.identifier.issn2090-9071
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/49085
dc.language.isoenes
dc.publisherJournal of Chemistryes
dc.rights.licenseAttribution 3.0 Unported (CC BY 3.0)
dc.rights.urihttps://www.hindawi.com/journals/jchem/2013/850297/#copyright
dc.subjectChemical Reactivityes
dc.subjectElectronegativityes
dc.subjectDescriptorses
dc.titleComputational nutraceutics: Chemical reactivity properties of the flavonoid Naringin by means of conceptual DFTes
dc.typeArtículoes
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