INIFTA 05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
Theoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 Radical
Autor/es:
C. J. COBOS; A. E. CROCE
Revista:
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B - A JOURNAL OF CHEMICAL SCIENCES
Editorial:
VERLAG Z NATURFORSCH
Referencias:
Año: 2009
ISSN:
0932-0776
Resumen:
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.
