INVESTIGADORES
BEN ALTABEF Aida
artículos
Título:
Experimental and quantum chemical studies on the molecular structure of 3,3,3-trifluoropropane-1-sulfonyl chloride: CF3CH2CH2SO2Cl
Autor/es:
J. E. GALVÁN; M. E. DEFONSI LESTARD; M. E.TUTTOLOMONDO; A. BEN ALTABEF
Revista:
JOURNAL OF MOLECULAR STRUCTURE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2017 vol. 1127 p. 372 - 385
ISSN:
0022-2860
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 withthe spectral data obtained by the DFT/B3LYP method usingthe6-311G(3df) basis set. The influence of hyperconjugationeffects of the lone pairs (LP) chlorine atom on the vibrational behavior of the group SO2 was determined. The TD-DFTapproach was applied to assign the electronic transitions observed in the UV?visible spectrum.
