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 principales: Cobos, Carlos Jorge, Croce, Adela Ester
Formato: Articulo
Lenguaje:Inglés
Publicado: 2010
Materias:
Química
Absorption Spectra
Bond Dissociation Energy
CF3OSO3
Functional Theory
Time-Dependent Density
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/82451
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-82451
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Absorption Spectra
Bond Dissociation Energy
CF3OSO3
Functional Theory
Time-Dependent Density
spellingShingle Química
Absorption Spectra
Bond Dissociation Energy
CF3OSO3
Functional Theory
Time-Dependent Density
Cobos, Carlos Jorge
Croce, Adela Ester
Theoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 Radical
topic_facet 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.
format Articulo
Articulo
author Cobos, Carlos Jorge
Croce, Adela Ester
author_facet Cobos, Carlos Jorge
Croce, Adela Ester
author_sort Cobos, Carlos Jorge
title Theoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 Radical
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
publishDate 2010
url http://sedici.unlp.edu.ar/handle/10915/82451
work_keys_str_mv AT coboscarlosjorge theoreticalstudyoftheabsorptionspectrumandthethermochemistryofthecf3oso3radical
AT croceadelaester theoreticalstudyoftheabsorptionspectrumandthethermochemistryofthecf3oso3radical
bdutipo_str Repositorios
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