Experimental and modeling study of the reaction C2F4 (+M) = CF2 + CF2 (+M)
- Autores
- Cobos, Carlos Jorge; Croce, Adela Ester; Luther, K.; Sölter, L.; Tellbach, E.; Troe, J.
- Año de publicación
- 2013
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The thermal dissociation reaction C2F4(+ M) → 2CF2(+ M) was studied in shock waves monitoring CF2 radicals by their UV absorption. The absorption coefficients as functions of wavelength and temperature were redetermined and are represented in analytical form. Dissociation rate constants as functions of bath gas concentration [M] and temperature, from previous and the present work, are presented analytically employing falloff expressions from unimolecular rate theory. Equilibrium constants are determined between 1200 and 1500 K. The data are shown to be consistent, with a C–C bond energy of 67.5 (±0.5) kcal mol–1. High-pressure limiting rate constants for dissociation and recombination are found to be unusually small. This phenomenon can be attributed to an unusually pronounced anisotropy of the potential energy surface, such as demonstrated by quantum-chemical calculations of the potential energy surface.
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: Croce, Adela Ester. 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: Luther, K.. Universität Göttingen. Institut für Physikalische Chemie; Alemania
Fil: Sölter, L.. Universität Göttingen. Institut für Physikalische Chemie; Alemania
Fil: Tellbach, E.. Universität Göttingen. Institut für Physikalische Chemie; Alemania
Fil: Troe, J.. Universität Göttingen. Institut für Physikalische Chemie; Alemania. Max-Planck-Institut für Biophysikalische Chemie; Alemania - 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:11336/5321
Ver los metadatos del registro completo
| id |
CONICETDig_9c021c0e7a7929c2213d061736875025 |
|---|---|
| oai_identifier_str |
oai:ri.conicet.gov.ar:11336/5321 |
| network_acronym_str |
CONICETDig |
| repository_id_str |
3498 |
| network_name_str |
CONICET Digital (CONICET) |
| spelling |
Experimental and modeling study of the reaction C2F4 (+M) = CF2 + CF2 (+M)Cobos, Carlos JorgeCroce, Adela EsterLuther, K.Sölter, L.Tellbach, E.Troe, J.https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The thermal dissociation reaction C2F4(+ M) → 2CF2(+ M) was studied in shock waves monitoring CF2 radicals by their UV absorption. The absorption coefficients as functions of wavelength and temperature were redetermined and are represented in analytical form. Dissociation rate constants as functions of bath gas concentration [M] and temperature, from previous and the present work, are presented analytically employing falloff expressions from unimolecular rate theory. Equilibrium constants are determined between 1200 and 1500 K. The data are shown to be consistent, with a C–C bond energy of 67.5 (±0.5) kcal mol–1. High-pressure limiting rate constants for dissociation and recombination are found to be unusually small. This phenomenon can be attributed to an unusually pronounced anisotropy of the potential energy surface, such as demonstrated by quantum-chemical calculations of the potential energy surface.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: Croce, Adela Ester. 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: Luther, K.. Universität Göttingen. Institut für Physikalische Chemie; AlemaniaFil: Sölter, L.. Universität Göttingen. Institut für Physikalische Chemie; AlemaniaFil: Tellbach, E.. Universität Göttingen. Institut für Physikalische Chemie; AlemaniaFil: Troe, J.. Universität Göttingen. Institut für Physikalische Chemie; Alemania. Max-Planck-Institut für Biophysikalische Chemie; AlemaniaAmerican Chemical Society2013-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5321Cobos, Carlos Jorge; Croce, Adela Ester; Luther, K.; Sölter, L.; Tellbach, E.; et al.; Experimental and modeling study of the reaction C2F4 (+M) = CF2 + CF2 (+M); American Chemical Society; Journal Of Physical Chemistry A; 117; 10-2013; 11420-114291089-5639enginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp408363sinfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1021/jp408363sinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:03:46Zoai:ri.conicet.gov.ar:11336/5321instacron: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 10:03:46.703CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
| dc.title.none.fl_str_mv |
Experimental and modeling study of the reaction C2F4 (+M) = CF2 + CF2 (+M) |
| title |
Experimental and modeling study of the reaction C2F4 (+M) = CF2 + CF2 (+M) |
| spellingShingle |
Experimental and modeling study of the reaction C2F4 (+M) = CF2 + CF2 (+M) Cobos, Carlos Jorge |
| title_short |
Experimental and modeling study of the reaction C2F4 (+M) = CF2 + CF2 (+M) |
| title_full |
Experimental and modeling study of the reaction C2F4 (+M) = CF2 + CF2 (+M) |
| title_fullStr |
Experimental and modeling study of the reaction C2F4 (+M) = CF2 + CF2 (+M) |
| title_full_unstemmed |
Experimental and modeling study of the reaction C2F4 (+M) = CF2 + CF2 (+M) |
| title_sort |
Experimental and modeling study of the reaction C2F4 (+M) = CF2 + CF2 (+M) |
| dc.creator.none.fl_str_mv |
Cobos, Carlos Jorge Croce, Adela Ester Luther, K. Sölter, L. Tellbach, E. Troe, J. |
| author |
Cobos, Carlos Jorge |
| author_facet |
Cobos, Carlos Jorge Croce, Adela Ester Luther, K. Sölter, L. Tellbach, E. Troe, J. |
| author_role |
author |
| author2 |
Croce, Adela Ester Luther, K. Sölter, L. Tellbach, E. Troe, J. |
| author2_role |
author author author author author |
| 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 reaction C2F4(+ M) → 2CF2(+ M) was studied in shock waves monitoring CF2 radicals by their UV absorption. The absorption coefficients as functions of wavelength and temperature were redetermined and are represented in analytical form. Dissociation rate constants as functions of bath gas concentration [M] and temperature, from previous and the present work, are presented analytically employing falloff expressions from unimolecular rate theory. Equilibrium constants are determined between 1200 and 1500 K. The data are shown to be consistent, with a C–C bond energy of 67.5 (±0.5) kcal mol–1. High-pressure limiting rate constants for dissociation and recombination are found to be unusually small. This phenomenon can be attributed to an unusually pronounced anisotropy of the potential energy surface, such as demonstrated by quantum-chemical calculations of the potential energy surface. 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: Croce, Adela Ester. 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: Luther, K.. Universität Göttingen. Institut für Physikalische Chemie; Alemania Fil: Sölter, L.. Universität Göttingen. Institut für Physikalische Chemie; Alemania Fil: Tellbach, E.. Universität Göttingen. Institut für Physikalische Chemie; Alemania Fil: Troe, J.. Universität Göttingen. Institut für Physikalische Chemie; Alemania. Max-Planck-Institut für Biophysikalische Chemie; Alemania |
| description |
The thermal dissociation reaction C2F4(+ M) → 2CF2(+ M) was studied in shock waves monitoring CF2 radicals by their UV absorption. The absorption coefficients as functions of wavelength and temperature were redetermined and are represented in analytical form. Dissociation rate constants as functions of bath gas concentration [M] and temperature, from previous and the present work, are presented analytically employing falloff expressions from unimolecular rate theory. Equilibrium constants are determined between 1200 and 1500 K. The data are shown to be consistent, with a C–C bond energy of 67.5 (±0.5) kcal mol–1. High-pressure limiting rate constants for dissociation and recombination are found to be unusually small. This phenomenon can be attributed to an unusually pronounced anisotropy of the potential energy surface, such as demonstrated by quantum-chemical calculations of the potential energy surface. |
| publishDate |
2013 |
| dc.date.none.fl_str_mv |
2013-10 |
| 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/11336/5321 Cobos, Carlos Jorge; Croce, Adela Ester; Luther, K.; Sölter, L.; Tellbach, E.; et al.; Experimental and modeling study of the reaction C2F4 (+M) = CF2 + CF2 (+M); American Chemical Society; Journal Of Physical Chemistry A; 117; 10-2013; 11420-11429 1089-5639 |
| url |
http://hdl.handle.net/11336/5321 |
| identifier_str_mv |
Cobos, Carlos Jorge; Croce, Adela Ester; Luther, K.; Sölter, L.; Tellbach, E.; et al.; Experimental and modeling study of the reaction C2F4 (+M) = CF2 + CF2 (+M); American Chemical Society; Journal Of Physical Chemistry A; 117; 10-2013; 11420-11429 1089-5639 |
| dc.language.none.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp408363s info:eu-repo/semantics/altIdentifier/doi/ info:eu-repo/semantics/altIdentifier/doi/10.1021/jp408363s |
| 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 |
| _version_ |
1844613857650147328 |
| score |
13.070432 |