Shock wave and modelling study of the dissociation kinetics of C₂F₅I
- Autores
- Cobos, Carlos Jorge; Sölter, L.; Tellbach, E.; Troe, J.
- Año de publicación
- 2021
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The thermal dissociation of C₂F₅I was studied in shock waves monitoring UV absorption signals from the reactant C₂F₅I and later formed reaction products such as CF, CF₂, and C₂F₄. Temperatures of 950–1500 K, bath gas concentrations of [Ar] = 3 × 10⁻⁵ –2 × 10⁻⁴ mol cm⁻³, and reactant concentrations of 100–500 ppm C₂F₅I in Ar were employed. Absorption-time profiles were recorded at selected wavelengths in the range 200–280 nm. It was found that the dissociation of C₂F₅I → C₂F₅ + I was followed by the dissociation C₂F₅ → CF₂ + CF₃, before the dimerization reactions 2CF₂ → C₂F₄ and 2CF₃ → C₂F₆ and a reaction CF₂ + CF₃ → CF + CF₄ set in. The combination of iodine atoms with C₂F₅ and CF₃ had also to be considered. The rate constant of the primary dissociation of C₂F₅I was analyzed in the framework of statistical unimolecular rate theory accompanied by a quantum-chemical characterization of molecular parameters. Rates of secondary reactions were modelled as well. Experimental rate constants for the dissociations of C₂F₅I and C₂F₅ agreed well with the modelling results. The comparably slow dimerization 2CF₂ → C₂F₄ could be followed both by monitoring reactant CF₂ and product C₂F₄ absorption signals, while CF₃ dimerization was too fast to be detected. A competition between the dimerization reactions of CF₂ and CF₃, the recombination of CF₂ and CF₃ forming C₂F₅, and CF-forming processes like CF₂ + CF₃ → CF + CF₄ finally was discussed.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas - Materia
-
Física
Química
thermal dissociation
dimerization - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc/3.0/
- Repositorio
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/139723
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Shock wave and modelling study of the dissociation kinetics of C₂F₅ICobos, Carlos JorgeSölter, L.Tellbach, E.Troe, J.FísicaQuímicathermal dissociationdimerizationThe thermal dissociation of C₂F₅I was studied in shock waves monitoring UV absorption signals from the reactant C₂F₅I and later formed reaction products such as CF, CF₂, and C₂F₄. Temperatures of 950–1500 K, bath gas concentrations of [Ar] = 3 × 10⁻⁵ –2 × 10⁻⁴ mol cm⁻³, and reactant concentrations of 100–500 ppm C₂F₅I in Ar were employed. Absorption-time profiles were recorded at selected wavelengths in the range 200–280 nm. It was found that the dissociation of C₂F₅I → C₂F₅ + I was followed by the dissociation C₂F₅ → CF₂ + CF₃, before the dimerization reactions 2CF₂ → C₂F₄ and 2CF₃ → C₂F₆ and a reaction CF₂ + CF₃ → CF + CF₄ set in. The combination of iodine atoms with C₂F₅ and CF₃ had also to be considered. The rate constant of the primary dissociation of C₂F₅I was analyzed in the framework of statistical unimolecular rate theory accompanied by a quantum-chemical characterization of molecular parameters. Rates of secondary reactions were modelled as well. Experimental rate constants for the dissociations of C₂F₅I and C₂F₅ agreed well with the modelling results. The comparably slow dimerization 2CF₂ → C₂F₄ could be followed both by monitoring reactant CF₂ and product C₂F₄ absorption signals, while CF₃ dimerization was too fast to be detected. A competition between the dimerization reactions of CF₂ and CF₃, the recombination of CF₂ and CF₃ forming C₂F₅, and CF-forming processes like CF₂ + CF₃ → CF + CF₄ finally was discussed.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2021-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf4394-4403http://sedici.unlp.edu.ar/handle/10915/139723enginfo:eu-repo/semantics/altIdentifier/issn/1463-9084info:eu-repo/semantics/altIdentifier/issn/1463-9076info:eu-repo/semantics/altIdentifier/doi/10.1039/d0cp06414ainfo:eu-repo/semantics/altIdentifier/pmid/33594391info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc/3.0/Creative Commons Attribution-NonCommercial 3.0 Unported (CC BY-NC 3.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:32:06Zoai:sedici.unlp.edu.ar:10915/139723Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:32:07.26SEDICI (UNLP) - Universidad Nacional de La Platafalse |
dc.title.none.fl_str_mv |
Shock wave and modelling study of the dissociation kinetics of C₂F₅I |
title |
Shock wave and modelling study of the dissociation kinetics of C₂F₅I |
spellingShingle |
Shock wave and modelling study of the dissociation kinetics of C₂F₅I Cobos, Carlos Jorge Física Química thermal dissociation dimerization |
title_short |
Shock wave and modelling study of the dissociation kinetics of C₂F₅I |
title_full |
Shock wave and modelling study of the dissociation kinetics of C₂F₅I |
title_fullStr |
Shock wave and modelling study of the dissociation kinetics of C₂F₅I |
title_full_unstemmed |
Shock wave and modelling study of the dissociation kinetics of C₂F₅I |
title_sort |
Shock wave and modelling study of the dissociation kinetics of C₂F₅I |
dc.creator.none.fl_str_mv |
Cobos, Carlos Jorge Sölter, L. Tellbach, E. Troe, J. |
author |
Cobos, Carlos Jorge |
author_facet |
Cobos, Carlos Jorge Sölter, L. Tellbach, E. Troe, J. |
author_role |
author |
author2 |
Sölter, L. Tellbach, E. Troe, J. |
author2_role |
author author author |
dc.subject.none.fl_str_mv |
Física Química thermal dissociation dimerization |
topic |
Física Química thermal dissociation dimerization |
dc.description.none.fl_txt_mv |
The thermal dissociation of C₂F₅I was studied in shock waves monitoring UV absorption signals from the reactant C₂F₅I and later formed reaction products such as CF, CF₂, and C₂F₄. Temperatures of 950–1500 K, bath gas concentrations of [Ar] = 3 × 10⁻⁵ –2 × 10⁻⁴ mol cm⁻³, and reactant concentrations of 100–500 ppm C₂F₅I in Ar were employed. Absorption-time profiles were recorded at selected wavelengths in the range 200–280 nm. It was found that the dissociation of C₂F₅I → C₂F₅ + I was followed by the dissociation C₂F₅ → CF₂ + CF₃, before the dimerization reactions 2CF₂ → C₂F₄ and 2CF₃ → C₂F₆ and a reaction CF₂ + CF₃ → CF + CF₄ set in. The combination of iodine atoms with C₂F₅ and CF₃ had also to be considered. The rate constant of the primary dissociation of C₂F₅I was analyzed in the framework of statistical unimolecular rate theory accompanied by a quantum-chemical characterization of molecular parameters. Rates of secondary reactions were modelled as well. Experimental rate constants for the dissociations of C₂F₅I and C₂F₅ agreed well with the modelling results. The comparably slow dimerization 2CF₂ → C₂F₄ could be followed both by monitoring reactant CF₂ and product C₂F₄ absorption signals, while CF₃ dimerization was too fast to be detected. A competition between the dimerization reactions of CF₂ and CF₃, the recombination of CF₂ and CF₃ forming C₂F₅, and CF-forming processes like CF₂ + CF₃ → CF + CF₄ finally was discussed. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas |
description |
The thermal dissociation of C₂F₅I was studied in shock waves monitoring UV absorption signals from the reactant C₂F₅I and later formed reaction products such as CF, CF₂, and C₂F₄. Temperatures of 950–1500 K, bath gas concentrations of [Ar] = 3 × 10⁻⁵ –2 × 10⁻⁴ mol cm⁻³, and reactant concentrations of 100–500 ppm C₂F₅I in Ar were employed. Absorption-time profiles were recorded at selected wavelengths in the range 200–280 nm. It was found that the dissociation of C₂F₅I → C₂F₅ + I was followed by the dissociation C₂F₅ → CF₂ + CF₃, before the dimerization reactions 2CF₂ → C₂F₄ and 2CF₃ → C₂F₆ and a reaction CF₂ + CF₃ → CF + CF₄ set in. The combination of iodine atoms with C₂F₅ and CF₃ had also to be considered. The rate constant of the primary dissociation of C₂F₅I was analyzed in the framework of statistical unimolecular rate theory accompanied by a quantum-chemical characterization of molecular parameters. Rates of secondary reactions were modelled as well. Experimental rate constants for the dissociations of C₂F₅I and C₂F₅ agreed well with the modelling results. The comparably slow dimerization 2CF₂ → C₂F₄ could be followed both by monitoring reactant CF₂ and product C₂F₄ absorption signals, while CF₃ dimerization was too fast to be detected. A competition between the dimerization reactions of CF₂ and CF₃, the recombination of CF₂ and CF₃ forming C₂F₅, and CF-forming processes like CF₂ + CF₃ → CF + CF₄ finally was discussed. |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021-02 |
dc.type.none.fl_str_mv |
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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http://sedici.unlp.edu.ar/handle/10915/139723 |
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http://sedici.unlp.edu.ar/handle/10915/139723 |
dc.language.none.fl_str_mv |
eng |
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eng |
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openAccess |
rights_invalid_str_mv |
http://creativecommons.org/licenses/by-nc/3.0/ Creative Commons Attribution-NonCommercial 3.0 Unported (CC BY-NC 3.0) |
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