Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/25640
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dc.contributor.authorMarques, M. P. M.-
dc.contributor.authorBatista de Carvalho, Luís A. E.-
dc.contributor.authorValero, Rosendo-
dc.contributor.authorMachado, Nelson F. L.-
dc.contributor.authorParker, Stewart F.-
dc.date.accessioned2014-05-02T11:35:19Z-
dc.date.available2014-05-02T11:35:19Z-
dc.date.issued2014-
dc.identifier.urihttp://hdl.handle.net/10316/25640-
dc.description.abstractThe conformational preferences and hydrogen-bonding motifs of several potential chemopreventive hydroxycinnamic derivatives were determined by inelastic neutron scattering spectroscopy. The aim is to understand their recognized beneficial activity and establish reliable structure–activity relationships for these types of dietary phytochemicals. A series of phenolic acids with different hydroxyl/methoxyl ring substitution patterns were studied: trans-cinnamic, p-coumaric, m-coumaric, trans-caffeic and ferulic acids. Their INS spectra were completely assigned by theoretical calculations performed at the Density Functional Theory level, for the isolated molecule, dimeric centrosymmetric species and the solid (using plane-wave expansion approaches). Access to the low energy vibrational region of the spectra enabled the identification of particular modes associated with intermolecular hydrogen-bonding interactions, which are the determinants of the main conformational preferences and antioxidant capacity of these systems.por
dc.description.sponsorshipThe authors are thankful for financial support from the Portuguese Foundation for Science and Technology – PEst-OE/QUI/UI0070/ 2014. The INS work was supported by the European Commission under the 7th Framework Programme through the Key Action: Strengthening the European Research Area, Research Infrastructures. Contract no. CP-CSA_INFRA-2008-1.1.1 Number 226507- NMI3.por
dc.language.isoengpor
dc.publisherthe Owner Societiespor
dc.rightsopenAccesspor
dc.titleAn inelastic neutron scattering study of dietary phenolic acidspor
dc.typearticlepor
degois.publication.firstPage7491por
degois.publication.lastPage7500por
degois.publication.titlePhysical Chemistry Chemical Physicspor
dc.relation.publisherversionhttp://pubs.rsc.org/en/Content/ArticleLanding/2014/CP/c4cp00338a#!divAbstractpor
dc.peerreviewedYespor
dc.identifier.doi10.1039/c4cp00338a-
degois.publication.volume16por
item.languageiso639-1en-
item.grantfulltextopen-
item.fulltextCom Texto completo-
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais
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