Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/25640
Title: An inelastic neutron scattering study of dietary phenolic acids
Authors: Marques, M. P. M. 
Batista de Carvalho, Luís A. E. 
Valero, Rosendo 
Machado, Nelson F. L. 
Parker, Stewart F. 
Issue Date: 2014
Publisher: the Owner Societies
Serial title, monograph or event: Physical Chemistry Chemical Physics
Volume: 16
Abstract: The 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.
URI: http://hdl.handle.net/10316/25640
DOI: 10.1039/c4cp00338a
Rights: openAccess
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais

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