info:eu-repo/semantics/article
Experimental and quantum chemical studies on the molecular structure of 3,3,3-trifluoropropane-1-sulfonyl chloride: CF3CH2CH2SO2Cl
Fecha
2017-01-05Registro en:
Galván, Jorge Edgardo; Defonsi Lestard, Maria Eliana; Tuttolomondo, María Eugenia; Ben Altabef, Aída; Experimental and quantum chemical studies on the molecular structure of 3,3,3-trifluoropropane-1-sulfonyl chloride: CF3CH2CH2SO2Cl; Elsevier Science; Journal of Molecular Structure; 1127; 5-1-2017; 377-385
0022-2860
CONICET Digital
CONICET
Autor
Galván, Jorge Edgardo
Defonsi Lestard, Maria Eliana
Tuttolomondo, María Eugenia
Ben Altabef, Aída
Resumen
The experimental and theoretical study on the molecular and vibrational analysis of CF3CH2CH2SO2Cl, 3,3,3-trifluoropropane 1-sulfonyl chloride is presented. The IR and Raman spectra were recorded in liquid state and compared with the spectral data obtained by the DFT/B3LYP method usingthe6-311G(3df) basis set. The influence of hyperconjugation effects of the lone pairs (LP) chlorine atom on the vibrational behavior of the group SO2 was determined. The TD-DFT approach was applied to assign the electronic transitions observed in the UV-visible spectrum.