Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) series

Autores
Buendia Atencio, Cristian Ignacio; Cobos, Carlos Jorge
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
High-level quantum chemical composite methods have been employed to derive enthalpy of formation values from calculated atomization and isodesmic energies. The resulting values for the SCl, SFCl, SF2Cl(C1), SF3Cl(Cs), SF4Cl(Cs) and SF5Cl molecules are 28.0, -36.0, -64.2, -134.3, -158.2 and -237.1 kcal mol-1. A comparison with previous experimental and theoretical values is presented. Statistical adiabatic channel model/classical trajectory, SACM/CT, calculations of selected complexforming and recombination reactions of F and Cl atoms with radicals of the series have been performed between 200 and 500 K. The reported rate coefficients span over the normal range of about 6x10-12 and 5x10-11 cm3 molecule-1 s-1 expected for this type of barrierless reactions.
Fil: Buendia Atencio, Cristian Ignacio. 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: 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
Materia
SFxCl (x = 0–5) series
Ab initio calculation
Enthalpy of formation
Rate coefficient
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:11336/277962
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/277962
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) seriesBuendia Atencio, Cristian IgnacioCobos, Carlos JorgeSFxCl (x = 0–5) seriesAb initio calculationEnthalpy of formationRate coefficienthttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1High-level quantum chemical composite methods have been employed to derive enthalpy of formation values from calculated atomization and isodesmic energies. The resulting values for the SCl, SFCl, SF2Cl(C1), SF3Cl(Cs), SF4Cl(Cs) and SF5Cl molecules are 28.0, -36.0, -64.2, -134.3, -158.2 and -237.1 kcal mol-1. A comparison with previous experimental and theoretical values is presented. Statistical adiabatic channel model/classical trajectory, SACM/CT, calculations of selected complexforming and recombination reactions of F and Cl atoms with radicals of the series have been performed between 200 and 500 K. The reported rate coefficients span over the normal range of about 6x10-12 and 5x10-11 cm3 molecule-1 s-1 expected for this type of barrierless reactions.Fil: Buendia Atencio, Cristian Ignacio. 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: 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; ArgentinaElsevier Science SA2011-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/277962Buendia Atencio, Cristian Ignacio; Cobos, Carlos Jorge; Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) series; Elsevier Science SA; Journal of Fluorine Chemistry; 132; 7; 7-2011; 474-4810022-1139CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S002211391100131Xinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.jfluchem.2011.04.020info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-12-23T13:52:13Zoai:ri.conicet.gov.ar:11336/277962instacron: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:34982025-12-23 13:52:14.137CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) series
title Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) series
spellingShingle Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) series
Buendia Atencio, Cristian Ignacio
SFxCl (x = 0–5) series
Ab initio calculation
Enthalpy of formation
Rate coefficient
title_short Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) series
title_full Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) series
title_fullStr Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) series
title_full_unstemmed Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) series
title_sort Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) series
dc.creator.none.fl_str_mv Buendia Atencio, Cristian Ignacio
Cobos, Carlos Jorge
author Buendia Atencio, Cristian Ignacio
author_facet Buendia Atencio, Cristian Ignacio
Cobos, Carlos Jorge
author_role author
author2 Cobos, Carlos Jorge
author2_role author
dc.subject.none.fl_str_mv SFxCl (x = 0–5) series
Ab initio calculation
Enthalpy of formation
Rate coefficient
topic SFxCl (x = 0–5) series
Ab initio calculation
Enthalpy of formation
Rate coefficient
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv High-level quantum chemical composite methods have been employed to derive enthalpy of formation values from calculated atomization and isodesmic energies. The resulting values for the SCl, SFCl, SF2Cl(C1), SF3Cl(Cs), SF4Cl(Cs) and SF5Cl molecules are 28.0, -36.0, -64.2, -134.3, -158.2 and -237.1 kcal mol-1. A comparison with previous experimental and theoretical values is presented. Statistical adiabatic channel model/classical trajectory, SACM/CT, calculations of selected complexforming and recombination reactions of F and Cl atoms with radicals of the series have been performed between 200 and 500 K. The reported rate coefficients span over the normal range of about 6x10-12 and 5x10-11 cm3 molecule-1 s-1 expected for this type of barrierless reactions.
Fil: Buendia Atencio, Cristian Ignacio. 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: 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
description High-level quantum chemical composite methods have been employed to derive enthalpy of formation values from calculated atomization and isodesmic energies. The resulting values for the SCl, SFCl, SF2Cl(C1), SF3Cl(Cs), SF4Cl(Cs) and SF5Cl molecules are 28.0, -36.0, -64.2, -134.3, -158.2 and -237.1 kcal mol-1. A comparison with previous experimental and theoretical values is presented. Statistical adiabatic channel model/classical trajectory, SACM/CT, calculations of selected complexforming and recombination reactions of F and Cl atoms with radicals of the series have been performed between 200 and 500 K. The reported rate coefficients span over the normal range of about 6x10-12 and 5x10-11 cm3 molecule-1 s-1 expected for this type of barrierless reactions.
publishDate 2011
dc.date.none.fl_str_mv 2011-07
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/11336/277962
Buendia Atencio, Cristian Ignacio; Cobos, Carlos Jorge; Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) series; Elsevier Science SA; Journal of Fluorine Chemistry; 132; 7; 7-2011; 474-481
0022-1139
CONICET Digital
CONICET
url http://hdl.handle.net/11336/277962
identifier_str_mv Buendia Atencio, Cristian Ignacio; Cobos, Carlos Jorge; Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) series; Elsevier Science SA; Journal of Fluorine Chemistry; 132; 7; 7-2011; 474-481
0022-1139
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://www.sciencedirect.com/science/article/abs/pii/S002211391100131X
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jfluchem.2011.04.020
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
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science SA
publisher.none.fl_str_mv Elsevier Science SA
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 12.952241

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