Shock Wave Study of the Thermal Dissociations of C3F6 and c-C3F6. I. Dissociation of Hexafluoropropene
- Autores
- Cobos, Carlos Jorge; Sölter, L.; Tellbach, E.; Troe, J.
- Año de publicación
- 2014
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The thermal dissociation of C3F6 was studied between 1330 and 2210 K in shock waves monitoring the UV absorption of CF2. CF2 yields of about 2.6 per parent C3F6 were obtained at reactant concentrations of 500-1000 ppm in the bath gas Ar. These yields dropped to about 1.8 when reactant concentrations were lowered to 60 ppm. The increase of the CF2 yield with increasing concentration was attributed to bimolecular reactions between primary and secondary dissociation products. Quantum-chemical and kinetic modeling calculations helped to estimate the contributions from the various primary dissociation steps. It was shown that the measurements correspond to unimolecular reactions in their falloff range. Falloff representations of the rate constants are given, leading to an overall high pressure rate constant k∞ = 2.0 × 10(17)(-104 kcal mol(-1)/RT) s(-1) and a relative rate of about 2/3:1/3 for the reactions C3F6 → CF3CF + CF2 versus C3F6 → C2F3 + CF3.
Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Sölter, L.. Universitat of Gottingen; Alemania
Fil: Tellbach, E.. Universitat of Gottingen; Alemania
Fil: Troe, J.. Max-Planck-Institut für Biophysikalische Chemie; Alemania. Universitat of Gottingen; Alemania - Materia
-
Unimolecular Reactions
Dissociations Reaction
Fluorocarbons - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/5213
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Shock Wave Study of the Thermal Dissociations of C3F6 and c-C3F6. I. Dissociation of HexafluoropropeneCobos, Carlos JorgeSölter, L.Tellbach, E.Troe, J.Unimolecular ReactionsDissociations ReactionFluorocarbonshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The thermal dissociation of C3F6 was studied between 1330 and 2210 K in shock waves monitoring the UV absorption of CF2. CF2 yields of about 2.6 per parent C3F6 were obtained at reactant concentrations of 500-1000 ppm in the bath gas Ar. These yields dropped to about 1.8 when reactant concentrations were lowered to 60 ppm. The increase of the CF2 yield with increasing concentration was attributed to bimolecular reactions between primary and secondary dissociation products. Quantum-chemical and kinetic modeling calculations helped to estimate the contributions from the various primary dissociation steps. It was shown that the measurements correspond to unimolecular reactions in their falloff range. Falloff representations of the rate constants are given, leading to an overall high pressure rate constant k∞ = 2.0 × 10(17)(-104 kcal mol(-1)/RT) s(-1) and a relative rate of about 2/3:1/3 for the reactions C3F6 → CF3CF + CF2 versus C3F6 → C2F3 + CF3.Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaFil: Sölter, L.. Universitat of Gottingen; AlemaniaFil: Tellbach, E.. Universitat of Gottingen; AlemaniaFil: Troe, J.. Max-Planck-Institut für Biophysikalische Chemie; Alemania. Universitat of Gottingen; AlemaniaAmerican Chemical Society2014-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5213Cobos, Carlos Jorge; Sölter, L.; Tellbach, E.; Troe, J.; Shock Wave Study of the Thermal Dissociations of C3F6 and c-C3F6. I. Dissociation of Hexafluoropropene; American Chemical Society; Journal of Physical Chemistry A; 118; 27; 6-2014; 4880-48881089-5639enginfo:eu-repo/semantics/altIdentifier/pmid/24905383info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp501569ainfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1021/jp501569ainfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:49:22Zoai:ri.conicet.gov.ar:11336/5213instacron: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:34982025-09-29 09:49:22.373CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Shock Wave Study of the Thermal Dissociations of C3F6 and c-C3F6. I. Dissociation of Hexafluoropropene |
title |
Shock Wave Study of the Thermal Dissociations of C3F6 and c-C3F6. I. Dissociation of Hexafluoropropene |
spellingShingle |
Shock Wave Study of the Thermal Dissociations of C3F6 and c-C3F6. I. Dissociation of Hexafluoropropene Cobos, Carlos Jorge Unimolecular Reactions Dissociations Reaction Fluorocarbons |
title_short |
Shock Wave Study of the Thermal Dissociations of C3F6 and c-C3F6. I. Dissociation of Hexafluoropropene |
title_full |
Shock Wave Study of the Thermal Dissociations of C3F6 and c-C3F6. I. Dissociation of Hexafluoropropene |
title_fullStr |
Shock Wave Study of the Thermal Dissociations of C3F6 and c-C3F6. I. Dissociation of Hexafluoropropene |
title_full_unstemmed |
Shock Wave Study of the Thermal Dissociations of C3F6 and c-C3F6. I. Dissociation of Hexafluoropropene |
title_sort |
Shock Wave Study of the Thermal Dissociations of C3F6 and c-C3F6. I. Dissociation of Hexafluoropropene |
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 |
Unimolecular Reactions Dissociations Reaction Fluorocarbons |
topic |
Unimolecular Reactions Dissociations Reaction Fluorocarbons |
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 dissociation of C3F6 was studied between 1330 and 2210 K in shock waves monitoring the UV absorption of CF2. CF2 yields of about 2.6 per parent C3F6 were obtained at reactant concentrations of 500-1000 ppm in the bath gas Ar. These yields dropped to about 1.8 when reactant concentrations were lowered to 60 ppm. The increase of the CF2 yield with increasing concentration was attributed to bimolecular reactions between primary and secondary dissociation products. Quantum-chemical and kinetic modeling calculations helped to estimate the contributions from the various primary dissociation steps. It was shown that the measurements correspond to unimolecular reactions in their falloff range. Falloff representations of the rate constants are given, leading to an overall high pressure rate constant k∞ = 2.0 × 10(17)(-104 kcal mol(-1)/RT) s(-1) and a relative rate of about 2/3:1/3 for the reactions C3F6 → CF3CF + CF2 versus C3F6 → C2F3 + CF3. Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina Fil: Sölter, L.. Universitat of Gottingen; Alemania Fil: Tellbach, E.. Universitat of Gottingen; Alemania Fil: Troe, J.. Max-Planck-Institut für Biophysikalische Chemie; Alemania. Universitat of Gottingen; Alemania |
description |
The thermal dissociation of C3F6 was studied between 1330 and 2210 K in shock waves monitoring the UV absorption of CF2. CF2 yields of about 2.6 per parent C3F6 were obtained at reactant concentrations of 500-1000 ppm in the bath gas Ar. These yields dropped to about 1.8 when reactant concentrations were lowered to 60 ppm. The increase of the CF2 yield with increasing concentration was attributed to bimolecular reactions between primary and secondary dissociation products. Quantum-chemical and kinetic modeling calculations helped to estimate the contributions from the various primary dissociation steps. It was shown that the measurements correspond to unimolecular reactions in their falloff range. Falloff representations of the rate constants are given, leading to an overall high pressure rate constant k∞ = 2.0 × 10(17)(-104 kcal mol(-1)/RT) s(-1) and a relative rate of about 2/3:1/3 for the reactions C3F6 → CF3CF + CF2 versus C3F6 → C2F3 + CF3. |
publishDate |
2014 |
dc.date.none.fl_str_mv |
2014-06 |
dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
format |
article |
status_str |
publishedVersion |
dc.identifier.none.fl_str_mv |
http://hdl.handle.net/11336/5213 Cobos, Carlos Jorge; Sölter, L.; Tellbach, E.; Troe, J.; Shock Wave Study of the Thermal Dissociations of C3F6 and c-C3F6. I. Dissociation of Hexafluoropropene; American Chemical Society; Journal of Physical Chemistry A; 118; 27; 6-2014; 4880-4888 1089-5639 |
url |
http://hdl.handle.net/11336/5213 |
identifier_str_mv |
Cobos, Carlos Jorge; Sölter, L.; Tellbach, E.; Troe, J.; Shock Wave Study of the Thermal Dissociations of C3F6 and c-C3F6. I. Dissociation of Hexafluoropropene; American Chemical Society; Journal of Physical Chemistry A; 118; 27; 6-2014; 4880-4888 1089-5639 |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/pmid/24905383 info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp501569a info:eu-repo/semantics/altIdentifier/doi/ info:eu-repo/semantics/altIdentifier/doi/10.1021/jp501569a |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
dc.format.none.fl_str_mv |
application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
American Chemical Society |
publisher.none.fl_str_mv |
American Chemical Society |
dc.source.none.fl_str_mv |
reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
reponame_str |
CONICET Digital (CONICET) |
collection |
CONICET Digital (CONICET) |
instname_str |
Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.name.fl_str_mv |
CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.mail.fl_str_mv |
dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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1844613528590221312 |
score |
13.070432 |