A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion

The kinetics of the reaction of sulfate radicals with the IHSS Waskish peat fulvic acid in water was investigated in the temperature range from 289.2 to 305.2 K. The proposed mechanism considers the reversible binding of the sulfate radicals by the fulvic acid. The kinetic analysis of the data allow...

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Autores principales: David Gara, Pedro Maximiliano, Bosio, Gabriela Natalia, González, Mónica Cristina, Russo, Nino, Michelini, María del Carmen, Pis Diez, Reinaldo, Mártire, Daniel Osvaldo
Formato: Articulo
Lenguaje:Inglés
Publicado: 2009
Materias:
Química
In Situ Chemical Oxidation
Persulfate
Fulvic Acids
DFT Calculations
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/159204
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-159204
record_format dspace
spelling I19-R120-10915-1592042023-10-23T20:46:15Z http://sedici.unlp.edu.ar/handle/10915/159204 A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion David Gara, Pedro Maximiliano Bosio, Gabriela Natalia González, Mónica Cristina Russo, Nino Michelini, María del Carmen Pis Diez, Reinaldo Mártire, Daniel Osvaldo 2009 2023-10-23T12:52:10Z en Química In Situ Chemical Oxidation Persulfate Fulvic Acids DFT Calculations The kinetics of the reaction of sulfate radicals with the IHSS Waskish peat fulvic acid in water was investigated in the temperature range from 289.2 to 305.2 K. The proposed mechanism considers the reversible binding of the sulfate radicals by the fulvic acid. The kinetic analysis of the data allows the determination of the thermodynamic parameters ΔG° = -10.2 kcal mol⁻¹, ΔH° = -16 kcal mol⁻¹ and ΔS° = -20.3 cal K⁻¹ mol⁻¹ for the reversible association at 298.2 K. Theoretical (DFT) calculations performed with the Buffle model of the fulvic acids support the formation of H-bonded adducts between the inorganic radicals and the humic substances. The experimental enthalpy change compares well with the theoretical values found for some of the investigated adducts. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas Centro de Química Inorgánica Articulo Articulo http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) application/pdf 992-997
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
In Situ Chemical Oxidation
Persulfate
Fulvic Acids
DFT Calculations
spellingShingle Química
In Situ Chemical Oxidation
Persulfate
Fulvic Acids
DFT Calculations
David Gara, Pedro Maximiliano
Bosio, Gabriela Natalia
González, Mónica Cristina
Russo, Nino
Michelini, María del Carmen
Pis Diez, Reinaldo
Mártire, Daniel Osvaldo
A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion
topic_facet Química
In Situ Chemical Oxidation
Persulfate
Fulvic Acids
DFT Calculations
description The kinetics of the reaction of sulfate radicals with the IHSS Waskish peat fulvic acid in water was investigated in the temperature range from 289.2 to 305.2 K. The proposed mechanism considers the reversible binding of the sulfate radicals by the fulvic acid. The kinetic analysis of the data allows the determination of the thermodynamic parameters ΔG° = -10.2 kcal mol⁻¹, ΔH° = -16 kcal mol⁻¹ and ΔS° = -20.3 cal K⁻¹ mol⁻¹ for the reversible association at 298.2 K. Theoretical (DFT) calculations performed with the Buffle model of the fulvic acids support the formation of H-bonded adducts between the inorganic radicals and the humic substances. The experimental enthalpy change compares well with the theoretical values found for some of the investigated adducts.
format Articulo
Articulo
author David Gara, Pedro Maximiliano
Bosio, Gabriela Natalia
González, Mónica Cristina
Russo, Nino
Michelini, María del Carmen
Pis Diez, Reinaldo
Mártire, Daniel Osvaldo
author_facet David Gara, Pedro Maximiliano
Bosio, Gabriela Natalia
González, Mónica Cristina
Russo, Nino
Michelini, María del Carmen
Pis Diez, Reinaldo
Mártire, Daniel Osvaldo
author_sort David Gara, Pedro Maximiliano
title A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion
title_short A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion
title_full A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion
title_fullStr A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion
title_full_unstemmed A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion
title_sort combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion
publishDate 2009
url http://sedici.unlp.edu.ar/handle/10915/159204
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