Abstract

PEREZ-GONZALEZ, Adriana; REBOLLAR-ZEPEDA, Aida Mariana; LEON-CARMONA, Jorge Rafael  and  GALANO, Annia. Reactivity Indexes and O-H Bond Dissociation Energies of a Large Series of Polyphenols: Implications for their Free Radical Scavenging Activity. J. Mex. Chem. Soc [online]. 2012, vol.56, n.3, pp.241-249. ISSN 1870-249X.

Several chemical descriptors have been evaluated for thirty polyphenols within the frame of the Density Functional Theory (DFT). They were used to investigate the donor and accepting electron capabilities, the fractional charge transfer feasibility, and the H transfer ability of these compounds. It was found that for deactivating free radicals Myricetin has the highest activity via H transfer, while Galangin and piceatannol are the best scavengers through the single electron transfer mechanism for nucleophilic and electrophilic free radicals, respectively.

Keywords : Electrodonating Power; Electroaccepting Power; Ionization Energies; Electron Affinities; Bond Dissociation Energies; Antioxidant.

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