QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution

By means of combined quantum-classical molecular (QM/MM) dynamics simulations, we investigated the structural properties and the vibrational spectra in aqueous solution of four possible intermediate species of the oxidation of nitroxyl (HNO/NO-) by dioxygen, the cis- and trans-isomers of peroxynitro...

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Autores principales:	Guardia, Carlos Manuel Alberto, González Lebrero, Mariano Camilo, Bari, Sara Elizabeth, Estrin, Dario Ariel
Publicado:	2008
Materias:	Aqueous solutions Dynamics simulations Quantum-classical Structural properties Vibrational spectra Solutions
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v463_n1-3_p112_Guardia http://hdl.handle.net/20.500.12110/paper_00092614_v463_n1-3_p112_Guardia
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00092614_v463_n1-3_p112_Guardia
record_format	dspace
spelling	paper:paper_00092614_v463_n1-3_p112_Guardia2023-06-08T14:33:51Z QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution Guardia, Carlos Manuel Alberto González Lebrero, Mariano Camilo Bari, Sara Elizabeth Estrin, Dario Ariel Aqueous solutions Dynamics simulations Quantum-classical Structural properties Vibrational spectra Solutions By means of combined quantum-classical molecular (QM/MM) dynamics simulations, we investigated the structural properties and the vibrational spectra in aqueous solution of four possible intermediate species of the oxidation of nitroxyl (HNO/NO-) by dioxygen, the cis- and trans-isomers of peroxynitrous acid and nitroxyl-dioxygen adduct. Our study suggests that Raman spectroscopy will provide signals for discrimination between the peroxynitrous acid isomers from both adducts, and that infrared spectroscopy will probably assist the discrimination between the cis-peroxynitrous acid isomer from the other compounds considered. This application of hybrid simulation methods highlights the benefits of explicit solvent representations. © 2008 Elsevier B.V. All rights reserved. Fil:Guardia, C.M.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:González Lebrero, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Bari, S.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Estrin, D.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2008 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v463_n1-3_p112_Guardia http://hdl.handle.net/20.500.12110/paper_00092614_v463_n1-3_p112_Guardia
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Aqueous solutions Dynamics simulations Quantum-classical Structural properties Vibrational spectra Solutions
spellingShingle	Aqueous solutions Dynamics simulations Quantum-classical Structural properties Vibrational spectra Solutions Guardia, Carlos Manuel Alberto González Lebrero, Mariano Camilo Bari, Sara Elizabeth Estrin, Dario Ariel QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution
topic_facet	Aqueous solutions Dynamics simulations Quantum-classical Structural properties Vibrational spectra Solutions
description	By means of combined quantum-classical molecular (QM/MM) dynamics simulations, we investigated the structural properties and the vibrational spectra in aqueous solution of four possible intermediate species of the oxidation of nitroxyl (HNO/NO-) by dioxygen, the cis- and trans-isomers of peroxynitrous acid and nitroxyl-dioxygen adduct. Our study suggests that Raman spectroscopy will provide signals for discrimination between the peroxynitrous acid isomers from both adducts, and that infrared spectroscopy will probably assist the discrimination between the cis-peroxynitrous acid isomer from the other compounds considered. This application of hybrid simulation methods highlights the benefits of explicit solvent representations. © 2008 Elsevier B.V. All rights reserved.
author	Guardia, Carlos Manuel Alberto González Lebrero, Mariano Camilo Bari, Sara Elizabeth Estrin, Dario Ariel
author_facet	Guardia, Carlos Manuel Alberto González Lebrero, Mariano Camilo Bari, Sara Elizabeth Estrin, Dario Ariel
author_sort	Guardia, Carlos Manuel Alberto
title	QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution
title_short	QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution
title_full	QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution
title_fullStr	QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution
title_full_unstemmed	QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution
title_sort	qm-mm investigation of the reaction products between nitroxyl and o2 in aqueous solution
publishDate	2008
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v463_n1-3_p112_Guardia http://hdl.handle.net/20.500.12110/paper_00092614_v463_n1-3_p112_Guardia
work_keys_str_mv	AT guardiacarlosmanuelalberto qmmminvestigationofthereactionproductsbetweennitroxylando2inaqueoussolution AT gonzalezlebreromarianocamilo qmmminvestigationofthereactionproductsbetweennitroxylando2inaqueoussolution AT barisaraelizabeth qmmminvestigationofthereactionproductsbetweennitroxylando2inaqueoussolution AT estrindarioariel qmmminvestigationofthereactionproductsbetweennitroxylando2inaqueoussolution
_version_	1768543259073708032

QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution

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