INQUINOA   21218
INSTITUTO DE QUIMICA DEL NOROESTE
Unidad Ejecutora - UE
artículos
Título:
Experimental and quantum chemical studies on the molecular structure of 3,3,3-trifluoropropane-1-sulfonyl chloride: CF3CH2CH2SO2Cl?
Autor/es:
M. E. TUTTOLOMONDO; M. E. DEFONSI LESTARD; J. E. GALVAN; A. BEN ALTABEF
Revista:
JOURNAL OF MOLECULAR STRUCTURE THEOCHEM
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2016 vol. 1127 p. 377 - 385
ISSN:
0166-1280
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 transitionsobserved in the UV-visible spectrum.