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, C.M.A., González Lebrero, M.C., Bari, S.E., Estrin, D.A.
Formato:	JOUR
Materias:	Aqueous solutions Dynamics simulations Quantum-classical Structural properties Vibrational spectra Solutions
Acceso en línea:	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	todo:paper_00092614_v463_n1-3_p112_Guardia
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spelling	todo:paper_00092614_v463_n1-3_p112_Guardia2023-10-03T14:08:28Z QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution Guardia, C.M.A. González Lebrero, M.C. Bari, S.E. Estrin, D.A. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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, C.M.A. González Lebrero, M.C. Bari, S.E. Estrin, D.A. 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.
format	JOUR
author	Guardia, C.M.A. González Lebrero, M.C. Bari, S.E. Estrin, D.A.
author_facet	Guardia, C.M.A. González Lebrero, M.C. Bari, S.E. Estrin, D.A.
author_sort	Guardia, C.M.A.
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
url	http://hdl.handle.net/20.500.12110/paper_00092614_v463_n1-3_p112_Guardia
work_keys_str_mv	AT guardiacma qmmminvestigationofthereactionproductsbetweennitroxylando2inaqueoussolution AT gonzalezlebreromc qmmminvestigationofthereactionproductsbetweennitroxylando2inaqueoussolution AT barise qmmminvestigationofthereactionproductsbetweennitroxylando2inaqueoussolution AT estrinda qmmminvestigationofthereactionproductsbetweennitroxylando2inaqueoussolution
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QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution

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