Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid
| Author | dc.contributor.author | Contreras Ramos, Renato | |
| Author | dc.contributor.author | Galván, Marcelo | es_CL |
| Author | dc.contributor.author | Oliva, Mónica | es_CL |
| Author | dc.contributor.author | Safont, Vincent S. | es_CL |
| Author | dc.contributor.author | Andrés, Juan | es_CL |
| Author | dc.contributor.author | Guerra, Doris | es_CL |
| Author | dc.contributor.author | Aizman, Arie | es_CL |
| Admission date | dc.date.accessioned | 2010-01-14T13:51:07Z | |
| Available date | dc.date.available | 2010-01-14T13:51:07Z | |
| Publication date | dc.date.issued | 2008-05-20 | |
| Cita de ítem | dc.identifier.citation | Chemical Physics Letters Volume: 457 Issue: 1-3 Pages: 216-221 Published: May 20 2008 | en_US |
| Identifier | dc.identifier.issn | 0009-2614 | |
| Identifier | dc.identifier.other | 10.1016/j.cplett.2008.03.067 | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/118928 | |
| Abstract | dc.description.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. | en_US |
| Lenguage | dc.language.iso | en | en_US |
| Publisher | dc.publisher | Elsevier | en_US |
| Keywords | dc.subject | Density-Functional Theory | en_US |
| Título | dc.title | Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid | en_US |
| Document type | dc.type | Artículo de revista |
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