Reaction of Hydroxyl Radicals with C4H5N (Pyrrole): Temperature and Pressure Dependent Rate Coefficients

Autores
Dillon, Terry J.; Tucceri, Maria Eugenia; Dulitz, Katrin; Horowitz, Abraham; Vereecken, Luc; Crowley, John N.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Absolute (pulsed laser photolysis, 4−639 Torr N2 or air, 240−357 K) and relative rate methods (50 and 760 Torr air, 296 K) were used to measure rate coefficients k1 for the title reaction, OH +C4H5N → products (R1). Although the pressure and temperature dependent rate coefficient is adequately represented by a falloff parametrization, calculations of the potential energy surface indicate a complex reaction system with multiple reaction paths (addition only) in the falloff regime. At 298 K and 760 Torr (1 Torr = 1.33 mbar) the rate coefficient obtained from the parametrization is k1 = (1.28 ± 0.1) × 10−10 cm3 molecule−1 s−1, in good agreement with the value of (1.10 ± 0.27) × 10−10 cm3 molecule−1 s−1 obtained in the relative rate study (relative to C5H8, isoprene) at this temperature and pressure. The accuracy of the absolute rate coefficient determination was enhanced by online optical absorption measurements of the C4H5N concentration at 184.95 nm using a value σ184.95nm = (1.26 ± 0.02) × 10−17 cm2 molecule−1, which was determined in this work.
Fil: Dillon, Terry J.. Max-Planck-Institut für Chemie; Alemania
Fil: Tucceri, Maria Eugenia. Max-Planck-Institut für Chemie; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Dulitz, Katrin. Max-Planck-Institut für Chemie; Alemania
Fil: Horowitz, Abraham. Max-Planck-Institut für Chemie; Alemania
Fil: Vereecken, Luc. Max-Planck-Institut für Chemie; Alemania
Fil: Crowley, John N.. Max-Planck-Institut für Chemie; Argentina
Materia
Chemical Kinetics
Oh
Pyrrole
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:11336/5225
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/5225
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Reaction of Hydroxyl Radicals with C4H5N (Pyrrole): Temperature and Pressure Dependent Rate CoefficientsDillon, Terry J.Tucceri, Maria EugeniaDulitz, KatrinHorowitz, AbrahamVereecken, LucCrowley, John N.Chemical KineticsOhPyrrolehttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Absolute (pulsed laser photolysis, 4−639 Torr N2 or air, 240−357 K) and relative rate methods (50 and 760 Torr air, 296 K) were used to measure rate coefficients k1 for the title reaction, OH +C4H5N → products (R1). Although the pressure and temperature dependent rate coefficient is adequately represented by a falloff parametrization, calculations of the potential energy surface indicate a complex reaction system with multiple reaction paths (addition only) in the falloff regime. At 298 K and 760 Torr (1 Torr = 1.33 mbar) the rate coefficient obtained from the parametrization is k1 = (1.28 ± 0.1) × 10−10 cm3 molecule−1 s−1, in good agreement with the value of (1.10 ± 0.27) × 10−10 cm3 molecule−1 s−1 obtained in the relative rate study (relative to C5H8, isoprene) at this temperature and pressure. The accuracy of the absolute rate coefficient determination was enhanced by online optical absorption measurements of the C4H5N concentration at 184.95 nm using a value σ184.95nm = (1.26 ± 0.02) × 10−17 cm2 molecule−1, which was determined in this work.Fil: Dillon, Terry J.. Max-Planck-Institut für Chemie; AlemaniaFil: Tucceri, Maria Eugenia. Max-Planck-Institut für Chemie; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Dulitz, Katrin. Max-Planck-Institut für Chemie; AlemaniaFil: Horowitz, Abraham. Max-Planck-Institut für Chemie; AlemaniaFil: Vereecken, Luc. Max-Planck-Institut für Chemie; AlemaniaFil: Crowley, John N.. Max-Planck-Institut für Chemie; ArgentinaAmerican Chemical Society2012-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5225Dillon, Terry J.; Tucceri, Maria Eugenia; Dulitz, Katrin; Horowitz, Abraham; Vereecken, Luc; et al.; Reaction of Hydroxyl Radicals with C4H5N (Pyrrole): Temperature and Pressure Dependent Rate Coefficients; American Chemical Society; Journal Of Physical Chemistry A; 116; 24; 1-2012; 6051-60581089-5639enginfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp211241xinfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp211241xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:43:34Zoai:ri.conicet.gov.ar:11336/5225instacron: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:34982025-10-15 14:43:34.598CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Reaction of Hydroxyl Radicals with C4H5N (Pyrrole): Temperature and Pressure Dependent Rate Coefficients
title Reaction of Hydroxyl Radicals with C4H5N (Pyrrole): Temperature and Pressure Dependent Rate Coefficients
spellingShingle Reaction of Hydroxyl Radicals with C4H5N (Pyrrole): Temperature and Pressure Dependent Rate Coefficients
Dillon, Terry J.
Chemical Kinetics
Oh
Pyrrole
title_short Reaction of Hydroxyl Radicals with C4H5N (Pyrrole): Temperature and Pressure Dependent Rate Coefficients
title_full Reaction of Hydroxyl Radicals with C4H5N (Pyrrole): Temperature and Pressure Dependent Rate Coefficients
title_fullStr Reaction of Hydroxyl Radicals with C4H5N (Pyrrole): Temperature and Pressure Dependent Rate Coefficients
title_full_unstemmed Reaction of Hydroxyl Radicals with C4H5N (Pyrrole): Temperature and Pressure Dependent Rate Coefficients
title_sort Reaction of Hydroxyl Radicals with C4H5N (Pyrrole): Temperature and Pressure Dependent Rate Coefficients
dc.creator.none.fl_str_mv Dillon, Terry J.
Tucceri, Maria Eugenia
Dulitz, Katrin
Horowitz, Abraham
Vereecken, Luc
Crowley, John N.
author Dillon, Terry J.
author_facet Dillon, Terry J.
Tucceri, Maria Eugenia
Dulitz, Katrin
Horowitz, Abraham
Vereecken, Luc
Crowley, John N.
author_role author
author2 Tucceri, Maria Eugenia
Dulitz, Katrin
Horowitz, Abraham
Vereecken, Luc
Crowley, John N.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Chemical Kinetics
Oh
Pyrrole
topic Chemical Kinetics
Oh
Pyrrole
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Absolute (pulsed laser photolysis, 4−639 Torr N2 or air, 240−357 K) and relative rate methods (50 and 760 Torr air, 296 K) were used to measure rate coefficients k1 for the title reaction, OH +C4H5N → products (R1). Although the pressure and temperature dependent rate coefficient is adequately represented by a falloff parametrization, calculations of the potential energy surface indicate a complex reaction system with multiple reaction paths (addition only) in the falloff regime. At 298 K and 760 Torr (1 Torr = 1.33 mbar) the rate coefficient obtained from the parametrization is k1 = (1.28 ± 0.1) × 10−10 cm3 molecule−1 s−1, in good agreement with the value of (1.10 ± 0.27) × 10−10 cm3 molecule−1 s−1 obtained in the relative rate study (relative to C5H8, isoprene) at this temperature and pressure. The accuracy of the absolute rate coefficient determination was enhanced by online optical absorption measurements of the C4H5N concentration at 184.95 nm using a value σ184.95nm = (1.26 ± 0.02) × 10−17 cm2 molecule−1, which was determined in this work.
Fil: Dillon, Terry J.. Max-Planck-Institut für Chemie; Alemania
Fil: Tucceri, Maria Eugenia. Max-Planck-Institut für Chemie; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Dulitz, Katrin. Max-Planck-Institut für Chemie; Alemania
Fil: Horowitz, Abraham. Max-Planck-Institut für Chemie; Alemania
Fil: Vereecken, Luc. Max-Planck-Institut für Chemie; Alemania
Fil: Crowley, John N.. Max-Planck-Institut für Chemie; Argentina
description Absolute (pulsed laser photolysis, 4−639 Torr N2 or air, 240−357 K) and relative rate methods (50 and 760 Torr air, 296 K) were used to measure rate coefficients k1 for the title reaction, OH +C4H5N → products (R1). Although the pressure and temperature dependent rate coefficient is adequately represented by a falloff parametrization, calculations of the potential energy surface indicate a complex reaction system with multiple reaction paths (addition only) in the falloff regime. At 298 K and 760 Torr (1 Torr = 1.33 mbar) the rate coefficient obtained from the parametrization is k1 = (1.28 ± 0.1) × 10−10 cm3 molecule−1 s−1, in good agreement with the value of (1.10 ± 0.27) × 10−10 cm3 molecule−1 s−1 obtained in the relative rate study (relative to C5H8, isoprene) at this temperature and pressure. The accuracy of the absolute rate coefficient determination was enhanced by online optical absorption measurements of the C4H5N concentration at 184.95 nm using a value σ184.95nm = (1.26 ± 0.02) × 10−17 cm2 molecule−1, which was determined in this work.
publishDate 2012
dc.date.none.fl_str_mv 2012-01
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/11336/5225
Dillon, Terry J.; Tucceri, Maria Eugenia; Dulitz, Katrin; Horowitz, Abraham; Vereecken, Luc; et al.; Reaction of Hydroxyl Radicals with C4H5N (Pyrrole): Temperature and Pressure Dependent Rate Coefficients; American Chemical Society; Journal Of Physical Chemistry A; 116; 24; 1-2012; 6051-6058
1089-5639
url http://hdl.handle.net/11336/5225
identifier_str_mv Dillon, Terry J.; Tucceri, Maria Eugenia; Dulitz, Katrin; Horowitz, Abraham; Vereecken, Luc; et al.; Reaction of Hydroxyl Radicals with C4H5N (Pyrrole): Temperature and Pressure Dependent Rate Coefficients; American Chemical Society; Journal Of Physical Chemistry A; 116; 24; 1-2012; 6051-6058
1089-5639
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp211241x
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp211241x
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 13.22299

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