| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1407546 | Journal of Molecular Structure | 2017 | 9 Pages |
•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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