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An inelastic neutron scattering study of dietary phenolic acids
Marques, M. P. M.; Batista de Carvalho, Luís A. E.; Valero, Rosendo; Machado, Nelson F. L.; Parker, Stewart F.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 su...
Applying vibrational spectroscopy to the study of nucleobases – adenine as a ca...
Lopes, Rui P.; Valero, Rosendo; Tomkinson, John; Marques, M. P. M.; Batista de Carvalho, Luís A. E.A full conformational study of solid-state anhydrous adenine is reported, using vibrational spectroscopy techniques coupled to DFT calculations, for the isolated molecule and the solid. In both cases, the N9Hamino tautomer was found to be the predominant species, followed by the N7H-amino form. An excellent agreement was achieved between experiment and theory, both for wavenumbers and intensities (without the n...
Density functional study of CO and NO adsorption on Ni-doped MgO 100
Valero, Rosendo; Gomes, José R. B.; Truhlar, Donald G.; Illas, FrancescThe adsorption of small molecules such as NO or CO on surfaces of magnetic oxides containing transition metals is difficult to model by current density functional approximations. Two such oxides are NiO͑100͒ and Ni-doped MgO͑100͒. Here we compare the results of a theoretical model of the Ni-doped MgO͑100͒ surface with experimental results on NiO͑100͒, which introduces some uncertainty into a quantitative theory...
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