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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Publicado: 2004
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00657727_v228_n2_pPHYS_GonzalezLebrero
http://hdl.handle.net/20.500.12110/paper_00657727_v228_n2_pPHYS_GonzalezLebrero
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00657727_v228_n2_pPHYS_GonzalezLebrero
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spelling paper:paper_00657727_v228_n2_pPHYS_GonzalezLebrero2023-06-08T15:06:06Z 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 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). 2004 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00657727_v228_n2_pPHYS_GonzalezLebrero http://hdl.handle.net/20.500.12110/paper_00657727_v228_n2_pPHYS_GonzalezLebrero
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection 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).
title Solvent effects in the reaction of peroxynitrite and carbon dioxide
spellingShingle 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
publishDate 2004
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00657727_v228_n2_pPHYS_GonzalezLebrero
http://hdl.handle.net/20.500.12110/paper_00657727_v228_n2_pPHYS_GonzalezLebrero
_version_ 1768546484201979904

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