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...

Descripción completa

Guardado en:

Detalles Bibliográficos
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

Ejemplares similares

QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution
por: Guardia, Carlos Manuel Alberto, et al.
Publicado: (2008)

Theoretical investigation of the mechanism of nitroxyl decomposition in aqueous solution
por: Estrin, Dario Ariel
Publicado: (2016)

Theoretical investigation of the mechanism of nitroxyl decomposition in aqueous solution
por: Bringas, M., et al.

Diffusion-viscosity decoupling in supercooled aqueous trehalose solutions
por: Corti, H.R., et al.

Diffusion-viscosity decoupling in supercooled aqueous trehalose solutions
por: Corti, Horacio Roberto, et al.
Publicado: (2008)

Viscosity of concentrated sucrose and trehalose aqueous solutions including the supercooled regime
por: Longinotti, M.P., et al.

Viscosity of concentrated sucrose and trehalose aqueous solutions including the supercooled regime
por: Longinotti, Maria Paula, et al.
Publicado: (2008)

Electrochemical formation and cathodic dissolution of a thin cuprous oxide film on copper in alkaline aqueous solution
por: Castro Luna Berenguer, Ana María del Carmen, et al.
Publicado: (1975)

Voltammetric behaviour of platinum in aqueous solutions containing sodium hypophosphite
por: Podestá, José J., et al.
Publicado: (1990)

A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions
por: Guàrdia, E., et al.

Fractional Walden rule for electrolytes in supercooled disaccharide aqueous solutions
por: Longinotti, M.P., et al.

Reactivity of iron(II)-bound nitrosyl hydride (HNO, nitroxyl) in aqueous solution
por: Montenegro, A.C., et al.

QM-MM investigation of the reaction of peroxynitrite with carbon dioxide in water
por: González Lebrero, M.C., et al.

Fractional Walden rule for electrolytes in supercooled disaccharide aqueous solutions
por: Longinotti, Maria Paula, et al.
Publicado: (2009)

Solvent effects on peroxynitrite structure and properties from QM/MM simulations
por: Lebrero, M.C.G., et al.

A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions
Publicado: (2005)

Thermodynamics of non-reactive gases dissolved in water at ambient temperature (T≤333 K): An update
por: Fernandez Prini, Roberto
Publicado: (2008)

Thermodynamics of non-reactive gases dissolved in water at ambient temperature (T≤333 K): An update
por: Alvarez, J.L., et al.

Diffusion of ferrocene methanol in super-cooled aqueous solutions using cylindrical microelectrodes
por: Longinotti, M.P., et al.

QM-MM investigation of the reaction of peroxynitrite with carbon dioxide in water
por: González Lebrero, Mariano Camilo, et al.
Publicado: (2007)

A model-guided determination of Δdis G2 ∞ for slightly soluble gases in water using solubility data: From the solvent's freezing point to its critical point
Publicado: (2008)

A model-guided determination of Δdis G2 ∞ for slightly soluble gases in water using solubility data: From the solvent's freezing point to its critical point
por: Alvarez, J., et al.

Uniqueness of solution to a free boundary problem from combustion
por: Lederman, C., et al.

Diffusion of ferrocene methanol in super-cooled aqueous solutions using cylindrical microelectrodes
por: Longinotti, Maria Paula, et al.
Publicado: (2007)

Hydrogen-free homogeneous catalytic reduction of olefins in aqueous solutions
por: Gaviglio, C., et al.

Uniqueness of solution to a free boundary problem from combustion
por: Lederman, Claudia Beatriz, et al.
Publicado: (2001)

Introduction to modern vibrational spectroscopy /
por: Diem, Max, 1947-
Publicado: (1993)

Hydrogen-free homogeneous catalytic reduction of olefins in aqueous solutions
por: Gaviglio, Carina Del Valle, et al.
Publicado: (2008)

The diffusion of ferro- and ferricyanide ions in aqueous solutions of sodium hydroxide
por: Bazán, Julio César, et al.
Publicado: (1965)

Theoretical and spectroscopic investigations on ionogels /
por: Hussan KP, Safna
Publicado: (2019)

Densities and partial molar volumes of aqueous solutions of lithium, sodium, and potassium hydroxides up to 250°C
por: Corti, Horacio Roberto, et al.
Publicado: (1990)

Densities and partial molar volumes of aqueous solutions of lithium, sodium, and potassium hydroxides up to 250°C
por: Corti, H.R., et al.

Standard thermodynamic properties of solutes in supercritical solvents: Simulation and theory
por: Fernandez Prini, Roberto, et al.
Publicado: (2003)

Standard thermodynamic properties of solutes in supercritical solvents: Simulation and theory
por: Alvarez, J.L., et al.

Photochemistry of dihydrobiopterin in aqueous solution
por: Vignoni, M., et al.

Reactivity of iron(II)-bound nitrosyl hydride (HNO, nitroxyl) in aqueous solution
Publicado: (2013)

Solvent effects on peroxynitrite structure and properties from QM/MM simulations
Publicado: (2005)

Schwingungseigenschaften der Tetrahalogenooxotechnetate (V)
por: Baran, Enrique José, et al.
Publicado: (1983)

Ultrafast infrared vibrational spectroscopy
Publicado: (2013)

Viscosity of supercooled aqueous glycerol solutions, validity of the Stokes-Einstein relationship, and implications for cryopreservation
por: Trejo González, J.A., et al.