Solvent effects in the reaction of peroxynitrite and carbon dioxide
Peroxynitrite is formed in vivo by the reaction of NO with the anion superoxide. CO2 is one of the main targets of peroxynitrite, due to its large physiological concentrations. The reaction yields an adduct, which decomposes in the radicals CO3 and NO2. The environment influence on the formation of...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00657727_v228_n2_pPHYS_GonzalezLebrero |
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todo:paper_00657727_v228_n2_pPHYS_GonzalezLebrero2023-10-03T14:53:00Z Solvent effects in the reaction of peroxynitrite and carbon dioxide Gonzalez Lebrero, M.C. Estrin, D.A. Peroxynitrite is formed in vivo by the reaction of NO with the anion superoxide. CO2 is one of the main targets of peroxynitrite, due to its large physiological concentrations. The reaction yields an adduct, which decomposes in the radicals CO3 and NO2. The environment influence on the formation of this adduct was studied using a QM-MM scheme in which the reactants were treated at the QM DFT level, while the solvent was treated classically using the TIP4P water model. The reaction was barrierless in vacuum, but it exhibited a significant barrier in water solution. The barrier was associated to the large degree of charge redistribution of the adduct upon reaction, which affects profoundly the structure of the first solvation shell. This is an abstract of a paper presented at the 228th ACS National Meeting (Philadelphia, PA, 8/22-26/2004). CONF info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00657727_v228_n2_pPHYS_GonzalezLebrero |
| institution |
Universidad de Buenos Aires |
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I-28 |
| repository_str |
R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
Peroxynitrite is formed in vivo by the reaction of NO with the anion superoxide. CO2 is one of the main targets of peroxynitrite, due to its large physiological concentrations. The reaction yields an adduct, which decomposes in the radicals CO3 and NO2. The environment influence on the formation of this adduct was studied using a QM-MM scheme in which the reactants were treated at the QM DFT level, while the solvent was treated classically using the TIP4P water model. The reaction was barrierless in vacuum, but it exhibited a significant barrier in water solution. The barrier was associated to the large degree of charge redistribution of the adduct upon reaction, which affects profoundly the structure of the first solvation shell. This is an abstract of a paper presented at the 228th ACS National Meeting (Philadelphia, PA, 8/22-26/2004). |
| format |
CONF |
| author |
Gonzalez Lebrero, M.C. Estrin, D.A. |
| spellingShingle |
Gonzalez Lebrero, M.C. Estrin, D.A. Solvent effects in the reaction of peroxynitrite and carbon dioxide |
| author_facet |
Gonzalez Lebrero, M.C. Estrin, D.A. |
| author_sort |
Gonzalez Lebrero, M.C. |
| title |
Solvent effects in the reaction of peroxynitrite and carbon dioxide |
| title_short |
Solvent effects in the reaction of peroxynitrite and carbon dioxide |
| title_full |
Solvent effects in the reaction of peroxynitrite and carbon dioxide |
| title_fullStr |
Solvent effects in the reaction of peroxynitrite and carbon dioxide |
| title_full_unstemmed |
Solvent effects in the reaction of peroxynitrite and carbon dioxide |
| title_sort |
solvent effects in the reaction of peroxynitrite and carbon dioxide |
| url |
http://hdl.handle.net/20.500.12110/paper_00657727_v228_n2_pPHYS_GonzalezLebrero |
| work_keys_str_mv |
AT gonzalezlebreromc solventeffectsinthereactionofperoxynitriteandcarbondioxide AT estrinda solventeffectsinthereactionofperoxynitriteandcarbondioxide |
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1807317826951708672 |