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Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid

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2008-05-20
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Contreras Ramos, Renato
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Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid
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Author
  • Contreras Ramos, Renato;
  • Galván, Marcelo;
  • Oliva, Mónica;
  • Safont, Vincent S.;
  • Andrés, Juan;
  • Guerra, Doris;
  • Aizman, Arie;
Abstract
For the isomerization of HOONO to nitric acid, a spin triplet reactive intermediate (HOONO)-H-3* was identified on a two state reactivity (TSR) potential energy surface. This bi-radical is postulated as one of the possible activated species responsible for the potent oxidant activity attributed to H-peroxynitrite. A theoretical analysis based on spin density-dependent reactivity indices consistently explains the observed reactivity of this molecule in biological and model systems.
Identifier
URI: https://repositorio.uchile.cl/handle/2250/118928
DOI: 10.1016/j.cplett.2008.03.067
ISSN: 0009-2614
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Chemical Physics Letters Volume: 457 Issue: 1-3 Pages: 216-221 Published: May 20 2008
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