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
Descripción
Sumario: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.

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