Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid
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Scholar |
Otros documentos de la autoría: Contreras, Renato; Galván, M.; Oliva, Mónica; Safont Villarreal, Vicent Sixte; Andres, Juan; Guerra, D.; Aizman, A.
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http://dx.doi.org/10.1016/j.cplett.2008.03.067 |
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Título
Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acidAutoría
Fecha de publicación
2008Editor
ElsevierISSN
92614Cita bibliográfica
Chemical Physics Letters, 457, p. 216-221Tipo de documento
info:eu-repo/semantics/articleVersión
info:eu-repo/semantics/publishedVersionResumen
For the isomerization of HOONO to nitric acid, a spin triplet reactive intermediate <sup>3</sup>HOONO<sup>*</sup> was identified on a two state reactivity (TSR) potential energy surface. This bi-radical is postulated ... [+]
For the isomerization of HOONO to nitric acid, a spin triplet reactive intermediate <sup>3</sup>HOONO<sup>*</sup> 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. © 2008 Elsevier B.V. All rights reserved. [-]
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