title: Food Antioxidants: Chemical Insights at the Molecular Level.
abstract: In this review, we briefly summarize the reliability of the density functional theory (DFT)-based methods to accurately predict the main antioxidant properties and the reaction mechanisms involved in the free radical-scavenging reactions of chemical compounds present in food. The analyzed properties are the bond dissociation energies, in particular those involving OH bonds, electron transfer enthalpies, adiabatic ionization potentials, and proton affinities. The reaction mechanisms are hydrogen-atom transfer, proton-coupled electron transfer, radical adduct formation, single electron transfer, sequential electron proton transfer, proton-loss electron transfer, and proton-loss hydrogen-atom transfer. Furthermore, the chelating ability of these compounds and its role in decreasing or inhibiting the oxidative stress induced by Fe(III) and Cu(II) are considered. Comparisons between theoretical and experimental data confirm that modern theoretical tools are not only able to explain controversial experimental facts but also to predict chemical behavior.
authors.affiliation: Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, C. P. 09340, Ciudad de México, D. F., México.
authors.forename: Annia
authors.initials: A
authors.lastname: Galano
authors.affiliation: Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, I-87036 Arcavacata di Rende, Italy; email: nrusso@unical.it.
authors.forename: Gloria
authors.initials: G
authors.lastname: Mazzone
authors.affiliation: Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, C. P. 09340, Ciudad de México, D. F., México.
authors.forename: Ruslán
authors.initials: R
authors.lastname: Alvarez-Diduk
authors.affiliation: Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, I-87036 Arcavacata di Rende, Italy; email: nrusso@unical.it.
authors.forename: Tiziana
authors.initials: T
authors.lastname: Marino
authors.affiliation: Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, 04510 Ciudad de México, D. F., Mexico.
authors.forename: J Raúl
authors.initials: JR
authors.lastname: Alvarez-Idaboy
authors.affiliation: Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, I-87036 Arcavacata di Rende, Italy; email: nrusso@unical.it.
authors.forename: Nino
authors.initials: N
authors.lastname: Russo
mesh_terms: D000975:Antioxidants / Q000032:analysis / Q000737:chemistry* / Q000145:classification; D001669:Biochemical Phenomena; D002614:Chelating Agents; D004579:Electron Transport; D005502:Food; D005504:Food Analysis; D016166:Free Radical Scavengers / Q000737:chemistry; D005609:Free Radicals / Q000737:chemistry; D006801:Humans; D010084:Oxidation-Reduction; D018384:Oxidative Stress; D011522:Protons; D013816:Thermodynamics
chemical_list: D000975:Antioxidants; D002614:Chelating Agents; D016166:Free Radical Scavengers; D005609:Free Radicals; D011522:Protons
keywords: antioxidant properties; density functional theory; radical reactions; reaction mechanisms; scavenging ability