Experimental and quantum chemical studies on the molecular structure of 3,3,3-trifluoropropane-1-sulfonyl chloride: CF3CH2CH2SO2Cl

• The study on the molecular and vibrational analysis of CF3CH2CH2SO2Cl, is presented.
• The IR and Raman spectra were recorded in liquid state.
• The hyperconjugation effects of the lone pairs chlorine atom was determined.
• Vibrational analyses were performed for the two of the three conformers.

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.

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