Properties and Thermal Decomposition of the Hydro-Fluoro-Peroxide CH3OC(O)OOC(O)F
- Autores
- Berasategui, Matias; Burgos Paci, Maximiliano Alberto; Argüello, Gustavo Alejandro
- Año de publicación
- 2014
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The thermal decomposition of methyl fluoroformyl peroxycarbonate CH3OC(O)OOC(O)F was studied in the range of 30– 96 °C using FTIR spectroscopy to follow the course of the reaction in the presence of either N2, O2, or CO as bath gases. The rate constants of the homogeneous first-order process fit the Arrhenius equation kexp = (5.4 ± 0.2) × 1014 exp[−(27.1 ± 0.6 kcal mol–1/RT)] (in units of s–1). A complete mechanism of decomposition is presented. An experimental O–O bond energy of 27 ± 1 kcal mol–1 was obtained. The products observed when N2 or O2 are used as bath gases were CO2, CO, HF, and CH3OC(O)H, while in the presence of CO, CH3OC(O)F was also observed. Transition state ab initio calculations were carried out to understand the dynamics of the decomposition. Additionally, thermodynamic properties of the atmospherically relevant CH3OCO2• radical were calculated. The heat of formation, ΔH°f 298, obtained for CH3OCO2• and CH3OC(O)OOC(O)F, were 78 ± 3 kcal mol–1 and 191 ± 5 kcal mol–1, respectively.
Fil: Berasategui, Matias. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Burgos Paci, Maximiliano Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Argüello, Gustavo Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina - Materia
-
Ftir
Thermal Decomposition
Kinetics - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
.jpg)
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/31429
Ver los metadatos del registro completo
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Properties and Thermal Decomposition of the Hydro-Fluoro-Peroxide CH3OC(O)OOC(O)FBerasategui, MatiasBurgos Paci, Maximiliano AlbertoArgüello, Gustavo AlejandroFtirThermal DecompositionKineticshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The thermal decomposition of methyl fluoroformyl peroxycarbonate CH3OC(O)OOC(O)F was studied in the range of 30– 96 °C using FTIR spectroscopy to follow the course of the reaction in the presence of either N2, O2, or CO as bath gases. The rate constants of the homogeneous first-order process fit the Arrhenius equation kexp = (5.4 ± 0.2) × 1014 exp[−(27.1 ± 0.6 kcal mol–1/RT)] (in units of s–1). A complete mechanism of decomposition is presented. An experimental O–O bond energy of 27 ± 1 kcal mol–1 was obtained. The products observed when N2 or O2 are used as bath gases were CO2, CO, HF, and CH3OC(O)H, while in the presence of CO, CH3OC(O)F was also observed. Transition state ab initio calculations were carried out to understand the dynamics of the decomposition. Additionally, thermodynamic properties of the atmospherically relevant CH3OCO2• radical were calculated. The heat of formation, ΔH°f 298, obtained for CH3OCO2• and CH3OC(O)OOC(O)F, were 78 ± 3 kcal mol–1 and 191 ± 5 kcal mol–1, respectively.Fil: Berasategui, Matias. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Burgos Paci, Maximiliano Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Argüello, Gustavo Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaAmerican Chemical Society2014-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/31429Argüello, Gustavo Alejandro; Burgos Paci, Maximiliano Alberto; Berasategui, Matias; Properties and Thermal Decomposition of the Hydro-Fluoro-Peroxide CH3OC(O)OOC(O)F; American Chemical Society; Journal of Physical Chemistry A; 118; 12; 2-2014; 2167-21751089-5639CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/jp407871xinfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp407871xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:17:54Zoai:ri.conicet.gov.ar:11336/31429instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-10 13:17:55.11CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
| dc.title.none.fl_str_mv |
Properties and Thermal Decomposition of the Hydro-Fluoro-Peroxide CH3OC(O)OOC(O)F |
| title |
Properties and Thermal Decomposition of the Hydro-Fluoro-Peroxide CH3OC(O)OOC(O)F |
| spellingShingle |
Properties and Thermal Decomposition of the Hydro-Fluoro-Peroxide CH3OC(O)OOC(O)F Berasategui, Matias Ftir Thermal Decomposition Kinetics |
| title_short |
Properties and Thermal Decomposition of the Hydro-Fluoro-Peroxide CH3OC(O)OOC(O)F |
| title_full |
Properties and Thermal Decomposition of the Hydro-Fluoro-Peroxide CH3OC(O)OOC(O)F |
| title_fullStr |
Properties and Thermal Decomposition of the Hydro-Fluoro-Peroxide CH3OC(O)OOC(O)F |
| title_full_unstemmed |
Properties and Thermal Decomposition of the Hydro-Fluoro-Peroxide CH3OC(O)OOC(O)F |
| title_sort |
Properties and Thermal Decomposition of the Hydro-Fluoro-Peroxide CH3OC(O)OOC(O)F |
| dc.creator.none.fl_str_mv |
Berasategui, Matias Burgos Paci, Maximiliano Alberto Argüello, Gustavo Alejandro |
| author |
Berasategui, Matias |
| author_facet |
Berasategui, Matias Burgos Paci, Maximiliano Alberto Argüello, Gustavo Alejandro |
| author_role |
author |
| author2 |
Burgos Paci, Maximiliano Alberto Argüello, Gustavo Alejandro |
| author2_role |
author author |
| dc.subject.none.fl_str_mv |
Ftir Thermal Decomposition Kinetics |
| topic |
Ftir Thermal Decomposition Kinetics |
| purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| dc.description.none.fl_txt_mv |
The thermal decomposition of methyl fluoroformyl peroxycarbonate CH3OC(O)OOC(O)F was studied in the range of 30– 96 °C using FTIR spectroscopy to follow the course of the reaction in the presence of either N2, O2, or CO as bath gases. The rate constants of the homogeneous first-order process fit the Arrhenius equation kexp = (5.4 ± 0.2) × 1014 exp[−(27.1 ± 0.6 kcal mol–1/RT)] (in units of s–1). A complete mechanism of decomposition is presented. An experimental O–O bond energy of 27 ± 1 kcal mol–1 was obtained. The products observed when N2 or O2 are used as bath gases were CO2, CO, HF, and CH3OC(O)H, while in the presence of CO, CH3OC(O)F was also observed. Transition state ab initio calculations were carried out to understand the dynamics of the decomposition. Additionally, thermodynamic properties of the atmospherically relevant CH3OCO2• radical were calculated. The heat of formation, ΔH°f 298, obtained for CH3OCO2• and CH3OC(O)OOC(O)F, were 78 ± 3 kcal mol–1 and 191 ± 5 kcal mol–1, respectively. Fil: Berasategui, Matias. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina Fil: Burgos Paci, Maximiliano Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina Fil: Argüello, Gustavo Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina |
| description |
The thermal decomposition of methyl fluoroformyl peroxycarbonate CH3OC(O)OOC(O)F was studied in the range of 30– 96 °C using FTIR spectroscopy to follow the course of the reaction in the presence of either N2, O2, or CO as bath gases. The rate constants of the homogeneous first-order process fit the Arrhenius equation kexp = (5.4 ± 0.2) × 1014 exp[−(27.1 ± 0.6 kcal mol–1/RT)] (in units of s–1). A complete mechanism of decomposition is presented. An experimental O–O bond energy of 27 ± 1 kcal mol–1 was obtained. The products observed when N2 or O2 are used as bath gases were CO2, CO, HF, and CH3OC(O)H, while in the presence of CO, CH3OC(O)F was also observed. Transition state ab initio calculations were carried out to understand the dynamics of the decomposition. Additionally, thermodynamic properties of the atmospherically relevant CH3OCO2• radical were calculated. The heat of formation, ΔH°f 298, obtained for CH3OCO2• and CH3OC(O)OOC(O)F, were 78 ± 3 kcal mol–1 and 191 ± 5 kcal mol–1, respectively. |
| publishDate |
2014 |
| dc.date.none.fl_str_mv |
2014-02 |
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info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion 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://hdl.handle.net/11336/31429 Argüello, Gustavo Alejandro; Burgos Paci, Maximiliano Alberto; Berasategui, Matias; Properties and Thermal Decomposition of the Hydro-Fluoro-Peroxide CH3OC(O)OOC(O)F; American Chemical Society; Journal of Physical Chemistry A; 118; 12; 2-2014; 2167-2175 1089-5639 CONICET Digital CONICET |
| url |
http://hdl.handle.net/11336/31429 |
| identifier_str_mv |
Argüello, Gustavo Alejandro; Burgos Paci, Maximiliano Alberto; Berasategui, Matias; Properties and Thermal Decomposition of the Hydro-Fluoro-Peroxide CH3OC(O)OOC(O)F; American Chemical Society; Journal of Physical Chemistry A; 118; 12; 2-2014; 2167-2175 1089-5639 CONICET Digital CONICET |
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eng |
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American Chemical Society |
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American Chemical Society |
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