Please use this identifier to cite or link to this item: https://hdl.handle.net/10316/25640
Title: An inelastic neutron scattering study of dietary phenolic acids
Authors: Marques, M. P. M. 
Carvalho, Luís A. E. Batista de 
Valero, Rosendo 
Machado, Nelson F. L. 
Parker, Stewart F. 
Keywords: Antioxidants; Hydrogen Bonding; Hydroxybenzoates; Neutron Diffraction; Quantum Theory
Issue Date: 2014
Publisher: the Owner Societies
metadata.degois.publication.title: Physical Chemistry Chemical Physics
metadata.degois.publication.volume: 16
metadata.degois.publication.issue: 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: https://hdl.handle.net/10316/25640
DOI: 10.1039/c4cp00338a
Rights: openAccess
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
c4cp00338a.pdf2.21 MBAdobe PDFView/Open
Show full item record

SCOPUSTM   
Citations

9
checked on Oct 28, 2024

WEB OF SCIENCETM
Citations 10

9
checked on Nov 2, 2024

Page view(s)

406
checked on Oct 29, 2024

Download(s)

335
checked on Oct 29, 2024

Google ScholarTM

Check

Altmetric

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.