Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study

Autores
Badenes, Maria Paula; Tucceri, Maria Eugenia; Cobos, Carlos Jorge
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A SACM/CT study of the FC(O)O + FC(O)OO -> FC(O)OOO(O)CF, FS(O2)O + FS(O2)OO -> FS(O2)OOO(O2)SF, FC(O)OO + FS(O2)O -> FC(O)OOO(O2)SF and FC(O)O + FS(O2)OO -> FC(O)OOO(O2)SF recombination reactions and their reverse dissociation processes was performed. The electronic energy along the reaction pathways was calculated at the G3S(MP2)//B3LYP/6-311+G(3df) level of theory. The respective high pressure rate coefficients obtained at 298 K are 3.2 x10−12, 4.3 x10−13, 8.5 x10−13,1.1 x10−12 cm3 molecule−1 s−1. The first calculated value compares very well with the available experimental one. From the corresponding thermal dissociation rate coefficients, lifetimes of about 170 days, 4 days and 1 min are predicted for FC(O)OOO(O)CF, FC(O)OOO(O2)SF and FS(O2)OOO(O2)SF.
Fil: Badenes, Maria Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Tucceri, Maria Eugenia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Materia
Fc(O)Ooo(O)Cf
Fs(O2)Ooo(O2)Sf
Fc(O)Ooo(O2)Sf
Quantum Chemical Calculations
Sacm/Ct Calculations
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/5158
Acceder
id CONICETDig_9b9ebd49fc4080477c98b48592f06ad1
oai_identifier_str oai:ri.conicet.gov.ar:11336/5158
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical studyBadenes, Maria PaulaTucceri, Maria EugeniaCobos, Carlos JorgeFc(O)Ooo(O)CfFs(O2)Ooo(O2)SfFc(O)Ooo(O2)SfQuantum Chemical CalculationsSacm/Ct Calculationshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A SACM/CT study of the FC(O)O + FC(O)OO -> FC(O)OOO(O)CF, FS(O2)O + FS(O2)OO -> FS(O2)OOO(O2)SF, FC(O)OO + FS(O2)O -> FC(O)OOO(O2)SF and FC(O)O + FS(O2)OO -> FC(O)OOO(O2)SF recombination reactions and their reverse dissociation processes was performed. The electronic energy along the reaction pathways was calculated at the G3S(MP2)//B3LYP/6-311+G(3df) level of theory. The respective high pressure rate coefficients obtained at 298 K are 3.2 x10−12, 4.3 x10−13, 8.5 x10−13,1.1 x10−12 cm3 molecule−1 s−1. The first calculated value compares very well with the available experimental one. From the corresponding thermal dissociation rate coefficients, lifetimes of about 170 days, 4 days and 1 min are predicted for FC(O)OOO(O)CF, FC(O)OOO(O2)SF and FS(O2)OOO(O2)SF.Fil: Badenes, Maria Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaFil: Tucceri, Maria Eugenia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaFil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaElsevier2014-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5158Badenes, Maria Paula; Tucceri, Maria Eugenia; Cobos, Carlos Jorge; Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study; Elsevier; Chemical Physics Letters; 616-617; 10-2014; 81-850009-2614enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S000926141400877Xinfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2014.10.024info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:55:01Zoai:ri.conicet.gov.ar:11336/5158instacron: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:34982025-09-03 09:55:02.135CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study
title Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study
spellingShingle Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study
Badenes, Maria Paula
Fc(O)Ooo(O)Cf
Fs(O2)Ooo(O2)Sf
Fc(O)Ooo(O2)Sf
Quantum Chemical Calculations
Sacm/Ct Calculations
title_short Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study
title_full Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study
title_fullStr Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study
title_full_unstemmed Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study
title_sort Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study
dc.creator.none.fl_str_mv Badenes, Maria Paula
Tucceri, Maria Eugenia
Cobos, Carlos Jorge
author Badenes, Maria Paula
author_facet Badenes, Maria Paula
Tucceri, Maria Eugenia
Cobos, Carlos Jorge
author_role author
author2 Tucceri, Maria Eugenia
Cobos, Carlos Jorge
author2_role author
author
dc.subject.none.fl_str_mv Fc(O)Ooo(O)Cf
Fs(O2)Ooo(O2)Sf
Fc(O)Ooo(O2)Sf
Quantum Chemical Calculations
Sacm/Ct Calculations
topic Fc(O)Ooo(O)Cf
Fs(O2)Ooo(O2)Sf
Fc(O)Ooo(O2)Sf
Quantum Chemical Calculations
Sacm/Ct 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 SACM/CT study of the FC(O)O + FC(O)OO -> FC(O)OOO(O)CF, FS(O2)O + FS(O2)OO -> FS(O2)OOO(O2)SF, FC(O)OO + FS(O2)O -> FC(O)OOO(O2)SF and FC(O)O + FS(O2)OO -> FC(O)OOO(O2)SF recombination reactions and their reverse dissociation processes was performed. The electronic energy along the reaction pathways was calculated at the G3S(MP2)//B3LYP/6-311+G(3df) level of theory. The respective high pressure rate coefficients obtained at 298 K are 3.2 x10−12, 4.3 x10−13, 8.5 x10−13,1.1 x10−12 cm3 molecule−1 s−1. The first calculated value compares very well with the available experimental one. From the corresponding thermal dissociation rate coefficients, lifetimes of about 170 days, 4 days and 1 min are predicted for FC(O)OOO(O)CF, FC(O)OOO(O2)SF and FS(O2)OOO(O2)SF.
Fil: Badenes, Maria Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Tucceri, Maria Eugenia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
description A SACM/CT study of the FC(O)O + FC(O)OO -> FC(O)OOO(O)CF, FS(O2)O + FS(O2)OO -> FS(O2)OOO(O2)SF, FC(O)OO + FS(O2)O -> FC(O)OOO(O2)SF and FC(O)O + FS(O2)OO -> FC(O)OOO(O2)SF recombination reactions and their reverse dissociation processes was performed. The electronic energy along the reaction pathways was calculated at the G3S(MP2)//B3LYP/6-311+G(3df) level of theory. The respective high pressure rate coefficients obtained at 298 K are 3.2 x10−12, 4.3 x10−13, 8.5 x10−13,1.1 x10−12 cm3 molecule−1 s−1. The first calculated value compares very well with the available experimental one. From the corresponding thermal dissociation rate coefficients, lifetimes of about 170 days, 4 days and 1 min are predicted for FC(O)OOO(O)CF, FC(O)OOO(O2)SF and FS(O2)OOO(O2)SF.
publishDate 2014
dc.date.none.fl_str_mv 2014-10
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/11336/5158
Badenes, Maria Paula; Tucceri, Maria Eugenia; Cobos, Carlos Jorge; Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study; Elsevier; Chemical Physics Letters; 616-617; 10-2014; 81-85
0009-2614
url http://hdl.handle.net/11336/5158
identifier_str_mv Badenes, Maria Paula; Tucceri, Maria Eugenia; Cobos, Carlos Jorge; Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study; Elsevier; Chemical Physics Letters; 616-617; 10-2014; 81-85
0009-2614
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S000926141400877X
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2014.10.024
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
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 13.13397

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