Falloff curves and mechanism of thermal decomposition of CF3I in shock waves
- Autores
- Cobos, Carlos Jorge; Sölter, L.; Tellbach, E.; Troe, J.
- Año de publicación
- 2019
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The falloff curves of the unimolecular dissociation CF3I (+Ar) - CF3 + I (+Ar) are modelled by combining quantum-chemical characterizations of the potential energy surface for the reaction, standard unimolecular rate theory, and experimental information on the average energy transferred per collision between excited CF3I and Ar. The (essentially) parameter-free theoretical modelling gives results in satisfactory agreement with data deduced from earlier shock wave experiments employing a variety of reactant concentrations (between a few ppm and a few percent in the bath gas Ar). New experiments recording absorption–time signals of CF3I, I2, CF2 and (possibly) IF at 450–500 and 200–300 nm are reported. By analysing the decomposition mechanism, besides the unimolecular dissociation of CF3I, these provide insight into the influence of secondary reactions on the experimental observations.
Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Sölter, L.. Universität Göttingen; Alemania
Fil: Tellbach, E.. Universität Göttingen; Alemania
Fil: Troe, J.. Universität Göttingen; Alemania. Institut Max Planck fuer Bioanorganische Chemie; Alemania - Materia
-
Falloff curves
mechanism of thermal decomposition - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/118708
Ver los metadatos del registro completo
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Falloff curves and mechanism of thermal decomposition of CF3I in shock wavesCobos, Carlos JorgeSölter, L.Tellbach, E.Troe, J.Falloff curvesmechanism of thermal decompositionhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The falloff curves of the unimolecular dissociation CF3I (+Ar) - CF3 + I (+Ar) are modelled by combining quantum-chemical characterizations of the potential energy surface for the reaction, standard unimolecular rate theory, and experimental information on the average energy transferred per collision between excited CF3I and Ar. The (essentially) parameter-free theoretical modelling gives results in satisfactory agreement with data deduced from earlier shock wave experiments employing a variety of reactant concentrations (between a few ppm and a few percent in the bath gas Ar). New experiments recording absorption–time signals of CF3I, I2, CF2 and (possibly) IF at 450–500 and 200–300 nm are reported. By analysing the decomposition mechanism, besides the unimolecular dissociation of CF3I, these provide insight into the influence of secondary reactions on the experimental observations.Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Sölter, L.. Universität Göttingen; AlemaniaFil: Tellbach, E.. Universität Göttingen; AlemaniaFil: Troe, J.. Universität Göttingen; Alemania. Institut Max Planck fuer Bioanorganische Chemie; AlemaniaRoyal Society of Chemistry2019-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/118708Cobos, Carlos Jorge; Sölter, L.; Tellbach, E.; Troe, J.; Falloff curves and mechanism of thermal decomposition of CF3I in shock waves; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 21; 43; 10-2019; 23893-238991463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp04771a#!divAbstractinfo:eu-repo/semantics/altIdentifier/doi/10.1039/C9CP04771Ainfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:48:35Zoai:ri.conicet.gov.ar:11336/118708instacron: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 09:48:35.306CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Falloff curves and mechanism of thermal decomposition of CF3I in shock waves |
title |
Falloff curves and mechanism of thermal decomposition of CF3I in shock waves |
spellingShingle |
Falloff curves and mechanism of thermal decomposition of CF3I in shock waves Cobos, Carlos Jorge Falloff curves mechanism of thermal decomposition |
title_short |
Falloff curves and mechanism of thermal decomposition of CF3I in shock waves |
title_full |
Falloff curves and mechanism of thermal decomposition of CF3I in shock waves |
title_fullStr |
Falloff curves and mechanism of thermal decomposition of CF3I in shock waves |
title_full_unstemmed |
Falloff curves and mechanism of thermal decomposition of CF3I in shock waves |
title_sort |
Falloff curves and mechanism of thermal decomposition of CF3I in shock waves |
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 |
Falloff curves mechanism of thermal decomposition |
topic |
Falloff curves mechanism of thermal decomposition |
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 falloff curves of the unimolecular dissociation CF3I (+Ar) - CF3 + I (+Ar) are modelled by combining quantum-chemical characterizations of the potential energy surface for the reaction, standard unimolecular rate theory, and experimental information on the average energy transferred per collision between excited CF3I and Ar. The (essentially) parameter-free theoretical modelling gives results in satisfactory agreement with data deduced from earlier shock wave experiments employing a variety of reactant concentrations (between a few ppm and a few percent in the bath gas Ar). New experiments recording absorption–time signals of CF3I, I2, CF2 and (possibly) IF at 450–500 and 200–300 nm are reported. By analysing the decomposition mechanism, besides the unimolecular dissociation of CF3I, these provide insight into the influence of secondary reactions on the experimental observations. Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina Fil: Sölter, L.. Universität Göttingen; Alemania Fil: Tellbach, E.. Universität Göttingen; Alemania Fil: Troe, J.. Universität Göttingen; Alemania. Institut Max Planck fuer Bioanorganische Chemie; Alemania |
description |
The falloff curves of the unimolecular dissociation CF3I (+Ar) - CF3 + I (+Ar) are modelled by combining quantum-chemical characterizations of the potential energy surface for the reaction, standard unimolecular rate theory, and experimental information on the average energy transferred per collision between excited CF3I and Ar. The (essentially) parameter-free theoretical modelling gives results in satisfactory agreement with data deduced from earlier shock wave experiments employing a variety of reactant concentrations (between a few ppm and a few percent in the bath gas Ar). New experiments recording absorption–time signals of CF3I, I2, CF2 and (possibly) IF at 450–500 and 200–300 nm are reported. By analysing the decomposition mechanism, besides the unimolecular dissociation of CF3I, these provide insight into the influence of secondary reactions on the experimental observations. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-10 |
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/11336/118708 Cobos, Carlos Jorge; Sölter, L.; Tellbach, E.; Troe, J.; Falloff curves and mechanism of thermal decomposition of CF3I in shock waves; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 21; 43; 10-2019; 23893-23899 1463-9076 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/118708 |
identifier_str_mv |
Cobos, Carlos Jorge; Sölter, L.; Tellbach, E.; Troe, J.; Falloff curves and mechanism of thermal decomposition of CF3I in shock waves; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 21; 43; 10-2019; 23893-23899 1463-9076 CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp04771a#!divAbstract info:eu-repo/semantics/altIdentifier/doi/10.1039/C9CP04771A |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/2.5/ar/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by/2.5/ar/ |
dc.format.none.fl_str_mv |
application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
Royal Society of Chemistry |
publisher.none.fl_str_mv |
Royal Society of Chemistry |
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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1844613508628480000 |
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13.070432 |