Theoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 Radical

The UV-visible absorption spectrum of the recently reported CF3OSO3 radical has been studied by using the time-dependent generalization of the density functional theory (TDDFT). For this a set of eleven hybrid functionals combined with the 6-311+G(3df) basis set were employed. The main features of t...

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Detalles Bibliográficos
Autores: Cobos, Carlos Jorge, Croce, Adela Ester
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2010
País:Argentina
Institución:Universidad Nacional de La Plata
Repositorio:SEDICI (UNLP)
Idioma:inglés
OAI Identifier:oai:sedici.unlp.edu.ar:10915/82451
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/82451
Access Level:acceso abierto
Palabra clave:Química
Absorption Spectra
Bond Dissociation Energy
CF3OSO3
Functional Theory
Time-Dependent Density
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spelling Theoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 RadicalCobos, Carlos JorgeCroce, Adela EsterQuímicaAbsorption SpectraBond Dissociation EnergyCF3OSO3Functional TheoryTime-Dependent DensityThe UV-visible absorption spectrum of the recently reported CF3OSO3 radical has been studied by using the time-dependent generalization of the density functional theory (TDDFT). For this a set of eleven hybrid functionals combined with the 6-311+G(3df) basis set were employed. The main features of the three experimental absorption bands of CF3OSO3 recorded over the 220-530 nm range are well reproduced by the calculations. A dissociation enthalpy for the CF3O-SO3 bond of 19.1 kcal mol-1 is predicted at the BAC-G3MP2//B3LYP/6-311+G(3df) level of theory.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2010info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf720-724http://sedici.unlp.edu.ar/handle/10915/82451enginfo:eu-repo/semantics/altIdentifier/issn/0932-0784info:eu-repo/semantics/altIdentifier/doi/10.1515/zna-2010-8-914info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2024-05-08T12:53:34Zoai:sedici.unlp.edu.ar:10915/82451Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292024-05-08 12:53:34.678SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Theoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 Radical
title Theoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 Radical
spellingShingle Theoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 Radical
Cobos, Carlos Jorge
Química
Absorption Spectra
Bond Dissociation Energy
CF3OSO3
Functional Theory
Time-Dependent Density
title_short Theoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 Radical
title_full Theoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 Radical
title_fullStr Theoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 Radical
title_full_unstemmed Theoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 Radical
title_sort Theoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 Radical
dc.creator.none.fl_str_mv Cobos, Carlos Jorge
Croce, Adela Ester
author Cobos, Carlos Jorge
author_facet Cobos, Carlos Jorge
Croce, Adela Ester
author_role author
author2 Croce, Adela Ester
author2_role author
dc.subject.none.fl_str_mv Química
Absorption Spectra
Bond Dissociation Energy
CF3OSO3
Functional Theory
Time-Dependent Density
topic Química
Absorption Spectra
Bond Dissociation Energy
CF3OSO3
Functional Theory
Time-Dependent Density
description The UV-visible absorption spectrum of the recently reported CF3OSO3 radical has been studied by using the time-dependent generalization of the density functional theory (TDDFT). For this a set of eleven hybrid functionals combined with the 6-311+G(3df) basis set were employed. The main features of the three experimental absorption bands of CF3OSO3 recorded over the 220-530 nm range are well reproduced by the calculations. A dissociation enthalpy for the CF3O-SO3 bond of 19.1 kcal mol-1 is predicted at the BAC-G3MP2//B3LYP/6-311+G(3df) level of theory.
publishDate 2010
dc.date.none.fl_str_mv 2010
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/82451
url http://sedici.unlp.edu.ar/handle/10915/82451
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0932-0784
info:eu-repo/semantics/altIdentifier/doi/10.1515/zna-2010-8-914
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
720-724
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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