A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion
- Autores
- David Gara, Pedro Maximiliano; Bosio, Gabriela Natalia; González, Mónica Cristina; Russo, Nino; Michelini, María del Carmen; Pis Diez, Reinaldo; Mártire, Daniel Osvaldo
- Año de publicación
- 2009
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- 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 - Materia
-
Química
In Situ Chemical Oxidation
Persulfate
Fulvic Acids
DFT Calculations - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-sa/4.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/159204
Ver los metadatos del registro completo
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A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anionDavid Gara, Pedro MaximilianoBosio, Gabriela NataliaGonzález, Mónica CristinaRusso, NinoMichelini, María del CarmenPis Diez, ReinaldoMártire, Daniel OsvaldoQuímicaIn Situ Chemical OxidationPersulfateFulvic AcidsDFT CalculationsThe 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 AplicadasCentro de Química Inorgánica2009info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf992-997http://sedici.unlp.edu.ar/handle/10915/159204enginfo:eu-repo/semantics/altIdentifier/issn/1474-905Xinfo:eu-repo/semantics/altIdentifier/issn/1474-9092info:eu-repo/semantics/altIdentifier/doi/10.1039/b900961binfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-15T11:33:24Zoai:sedici.unlp.edu.ar:10915/159204Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-15 11:33:24.902SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion |
| title |
A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion |
| spellingShingle |
A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion David Gara, Pedro Maximiliano Química In Situ Chemical Oxidation Persulfate Fulvic Acids DFT Calculations |
| 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 |
A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion |
| dc.creator.none.fl_str_mv |
David Gara, Pedro Maximiliano Bosio, Gabriela Natalia González, Mónica Cristina Russo, Nino Michelini, María del Carmen Pis Diez, Reinaldo Mártire, Daniel Osvaldo |
| author |
David Gara, Pedro Maximiliano |
| 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_role |
author |
| author2 |
Bosio, Gabriela Natalia González, Mónica Cristina Russo, Nino Michelini, María del Carmen Pis Diez, Reinaldo Mártire, Daniel Osvaldo |
| author2_role |
author author author author author author |
| dc.subject.none.fl_str_mv |
Química In Situ Chemical Oxidation Persulfate Fulvic Acids DFT Calculations |
| topic |
Química In Situ Chemical Oxidation Persulfate Fulvic Acids DFT Calculations |
| dc.description.none.fl_txt_mv |
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 |
| 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. |
| publishDate |
2009 |
| dc.date.none.fl_str_mv |
2009 |
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info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Articulo http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
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article |
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publishedVersion |
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http://sedici.unlp.edu.ar/handle/10915/159204 |
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http://sedici.unlp.edu.ar/handle/10915/159204 |
| dc.language.none.fl_str_mv |
eng |
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eng |
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info:eu-repo/semantics/altIdentifier/issn/1474-905X info:eu-repo/semantics/altIdentifier/issn/1474-9092 info:eu-repo/semantics/altIdentifier/doi/10.1039/b900961b |
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openAccess |
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