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
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/118708
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling 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 Técnicas2025-10-22T11:17:49Zoai: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:34982025-10-22 11:17:49.862CONICET 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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score 12.982451

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