Abstract

In the present article, a theoretical and computational study was carried out on the reactivity and antioxidant capacity of a series of nitrone derivatives (hBNn) in the presence of the OH? radical. For the antioxidant characterization of these compounds, tools such as global and local reactivity indices were used, as well as thermodynamic aspects to obtain the most energetically stable product. In addition, the NBO analysis, which described the SOMO generated by the electron radical of the spin adduct hBNn-OH. The results obtained show that the nitrone derivatives studied present the antioxidant capacity of radical trapping, forming energetically stable spin adducts. In turn, the reactivity of the systems (nitrone and radical) shows their nucleophilic and electrophilic tendencies, allowing us to propose a reaction mechanism for these radical traps.