JOURNAL OF CHILEAN CHEMICAL SOCIETY

Vol 68 No 3 (2023): Journal of the Chilean Chemical Society
Original Research Papers

THEORETICAL STUDY ON THE ANTIOXIDANT ACTIVITY OF NITRONES AS OH∙ FREE RADICAL TRAPPERS

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  • José Muñoz-Espinoza,
  • Germán Barrriga-González
José Muñoz-Espinoza
Department of Chemistry, Faculty of Science, University of Chile, Santiago, Chile. Department of Chemistry, Faculty of Basic Science, Metropolitan University of Education Sciences, Santiago, Chile.
Germán Barrriga-González
Department of Chemistry, Faculty of Basic Science, Metropolitan University of Education Sciences, Santiago, Chile.
Published December 31, 2023
Keywords
  • Nitrones,
  • Free Radicals,
  • SOMO,
  • Reactivity
How to Cite
Muñoz-Espinoza, J., & Barrriga-González, G. (2023). THEORETICAL STUDY ON THE ANTIOXIDANT ACTIVITY OF NITRONES AS OH∙ FREE RADICAL TRAPPERS. Journal of the Chilean Chemical Society, 68(3), 5934-5939. Retrieved from https://www.jcchems.com/index.php/JCCHEMS/article/view/2491

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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.

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