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
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/5213
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/5213
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling 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 Técnicas2025-10-22T11:18:48Zoai: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:34982025-10-22 11:18:48.323CONICET 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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score 12.982451

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