Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5

Autores
Buendia Atencio, Cristian Ignacio; Pieffet, Gilles P.; Croce, Adela Ester; Cobos, Carlos Jorge
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A kinetic study of the gas phase reaction of the SF5 radical with the species F2, Cl2 and SF5 has been performed. Quantum chemical calculations employing the DFT methods B3LYP, BMK, MPWB1K, BB1K and M06-2X combined with the 6-311+G(3df) basis set provide the required relevant parts of the potential energy surfaces. Transition state theory calculations for the SF5 + F2 → SF6 + F reaction lead to the rate coefficient 1.4 × 10-12 exp(-4.1 kcal mol-1/RT) cm3 molecule-1 s-1 at 213-245 K. From similar calculations, the expression 2.1 × 10-11 exp(-7.6 kcal mol-1/RT) cm3 molecule-1 s-1 was obtained for SF5 + Cl2 → SF5Cl + Cl. The combination of the rate coefficients obtained for the F atom abstraction reaction with reported experimental kinetic information yields the value 3 × 10-12 cm3 molecule-1 s-1 for the SF5 + SF5 → S2F10 association reaction. A comparison with SACM/CT calculations and previous conflicting rate coefficients for this process is presented.
Fil: Buendia Atencio, Cristian Ignacio. Universidad Antonio Nariño. Facultad de Ciencias; Colombia. University of Queensland; Australia. 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: Pieffet, Gilles P.. Universidad Antonio Nariño. Facultad de Ciencias; Colombia
Fil: Croce, Adela Ester. 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
Quantum-Chemical Calculations
Rate Coefficients
Sf5 Radical
Statistical Adiabatic Channel Model/Classical Trajectory Calculations
Transition State Theory Calculations
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:11336/50807
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/50807
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5Buendia Atencio, Cristian IgnacioPieffet, Gilles P.Croce, Adela EsterCobos, Carlos JorgeQuantum-Chemical CalculationsRate CoefficientsSf5 RadicalStatistical Adiabatic Channel Model/Classical Trajectory CalculationsTransition State Theory Calculationshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A kinetic study of the gas phase reaction of the SF5 radical with the species F2, Cl2 and SF5 has been performed. Quantum chemical calculations employing the DFT methods B3LYP, BMK, MPWB1K, BB1K and M06-2X combined with the 6-311+G(3df) basis set provide the required relevant parts of the potential energy surfaces. Transition state theory calculations for the SF5 + F2 → SF6 + F reaction lead to the rate coefficient 1.4 × 10-12 exp(-4.1 kcal mol-1/RT) cm3 molecule-1 s-1 at 213-245 K. From similar calculations, the expression 2.1 × 10-11 exp(-7.6 kcal mol-1/RT) cm3 molecule-1 s-1 was obtained for SF5 + Cl2 → SF5Cl + Cl. The combination of the rate coefficients obtained for the F atom abstraction reaction with reported experimental kinetic information yields the value 3 × 10-12 cm3 molecule-1 s-1 for the SF5 + SF5 → S2F10 association reaction. A comparison with SACM/CT calculations and previous conflicting rate coefficients for this process is presented.Fil: Buendia Atencio, Cristian Ignacio. Universidad Antonio Nariño. Facultad de Ciencias; Colombia. University of Queensland; Australia. 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: Pieffet, Gilles P.. Universidad Antonio Nariño. Facultad de Ciencias; ColombiaFil: Croce, Adela Ester. 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; ArgentinaElsevier2016-08info: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/11336/50807Buendia Atencio, Cristian Ignacio; Pieffet, Gilles P.; Croce, Adela Ester; Cobos, Carlos Jorge; Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5; Elsevier; Computational and Theoretical Chemistry; 1090; 8-2016; 41-462210-271XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.comptc.2016.05.015info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S2210271X16301967info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:05:33Zoai:ri.conicet.gov.ar:11336/50807instacron: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 11:05:33.351CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5
title Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5
spellingShingle Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5
Buendia Atencio, Cristian Ignacio
Quantum-Chemical Calculations
Rate Coefficients
Sf5 Radical
Statistical Adiabatic Channel Model/Classical Trajectory Calculations
Transition State Theory Calculations
title_short Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5
title_full Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5
title_fullStr Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5
title_full_unstemmed Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5
title_sort Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5
dc.creator.none.fl_str_mv Buendia Atencio, Cristian Ignacio
Pieffet, Gilles P.
Croce, Adela Ester
Cobos, Carlos Jorge
author Buendia Atencio, Cristian Ignacio
author_facet Buendia Atencio, Cristian Ignacio
Pieffet, Gilles P.
Croce, Adela Ester
Cobos, Carlos Jorge
author_role author
author2 Pieffet, Gilles P.
Croce, Adela Ester
Cobos, Carlos Jorge
author2_role author
author
author
dc.subject.none.fl_str_mv Quantum-Chemical Calculations
Rate Coefficients
Sf5 Radical
Statistical Adiabatic Channel Model/Classical Trajectory Calculations
Transition State Theory Calculations
topic Quantum-Chemical Calculations
Rate Coefficients
Sf5 Radical
Statistical Adiabatic Channel Model/Classical Trajectory Calculations
Transition State Theory Calculations
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A kinetic study of the gas phase reaction of the SF5 radical with the species F2, Cl2 and SF5 has been performed. Quantum chemical calculations employing the DFT methods B3LYP, BMK, MPWB1K, BB1K and M06-2X combined with the 6-311+G(3df) basis set provide the required relevant parts of the potential energy surfaces. Transition state theory calculations for the SF5 + F2 → SF6 + F reaction lead to the rate coefficient 1.4 × 10-12 exp(-4.1 kcal mol-1/RT) cm3 molecule-1 s-1 at 213-245 K. From similar calculations, the expression 2.1 × 10-11 exp(-7.6 kcal mol-1/RT) cm3 molecule-1 s-1 was obtained for SF5 + Cl2 → SF5Cl + Cl. The combination of the rate coefficients obtained for the F atom abstraction reaction with reported experimental kinetic information yields the value 3 × 10-12 cm3 molecule-1 s-1 for the SF5 + SF5 → S2F10 association reaction. A comparison with SACM/CT calculations and previous conflicting rate coefficients for this process is presented.
Fil: Buendia Atencio, Cristian Ignacio. Universidad Antonio Nariño. Facultad de Ciencias; Colombia. University of Queensland; Australia. 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: Pieffet, Gilles P.. Universidad Antonio Nariño. Facultad de Ciencias; Colombia
Fil: Croce, Adela Ester. 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 A kinetic study of the gas phase reaction of the SF5 radical with the species F2, Cl2 and SF5 has been performed. Quantum chemical calculations employing the DFT methods B3LYP, BMK, MPWB1K, BB1K and M06-2X combined with the 6-311+G(3df) basis set provide the required relevant parts of the potential energy surfaces. Transition state theory calculations for the SF5 + F2 → SF6 + F reaction lead to the rate coefficient 1.4 × 10-12 exp(-4.1 kcal mol-1/RT) cm3 molecule-1 s-1 at 213-245 K. From similar calculations, the expression 2.1 × 10-11 exp(-7.6 kcal mol-1/RT) cm3 molecule-1 s-1 was obtained for SF5 + Cl2 → SF5Cl + Cl. The combination of the rate coefficients obtained for the F atom abstraction reaction with reported experimental kinetic information yields the value 3 × 10-12 cm3 molecule-1 s-1 for the SF5 + SF5 → S2F10 association reaction. A comparison with SACM/CT calculations and previous conflicting rate coefficients for this process is presented.
publishDate 2016
dc.date.none.fl_str_mv 2016-08
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/11336/50807
Buendia Atencio, Cristian Ignacio; Pieffet, Gilles P.; Croce, Adela Ester; Cobos, Carlos Jorge; Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5; Elsevier; Computational and Theoretical Chemistry; 1090; 8-2016; 41-46
2210-271X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/50807
identifier_str_mv Buendia Atencio, Cristian Ignacio; Pieffet, Gilles P.; Croce, Adela Ester; Cobos, Carlos Jorge; Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5; Elsevier; Computational and Theoretical Chemistry; 1090; 8-2016; 41-46
2210-271X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.comptc.2016.05.015
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S2210271X16301967
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
publisher.none.fl_str_mv Elsevier
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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