dc.creatorCobos, Carlos Jorge
dc.creatorCroce, Adela Ester
dc.date2010
dc.date2019-10-02T12:27:10Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/82451
dc.identifierissn:0932-0784
dc.descriptionThe 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.
dc.descriptionInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
dc.formatapplication/pdf
dc.format720-724
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-sa/4.0/
dc.rightsCreative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.subjectQuímica
dc.subjectAbsorption Spectra
dc.subjectBond Dissociation Energy
dc.subjectCF3OSO3
dc.subjectFunctional Theory
dc.subjectTime-Dependent Density
dc.titleTheoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 Radical
dc.typeArticulo
dc.typeArticulo


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