Experimental and quantum chemical studies on the molecular structure of 3,3,3-trifluoropropane-1-sulfonyl chloride: CF3CH2CH2SO2Cl
作者： J.E. Galván , M.E. Defonsi Lestard , M.E. Tuttolomondo , A. Ben Altabef
DOI: 10.1016/J.MOLSTRUC.2016.07.115
关键词: Raman spectroscopy 、 Chloride 、 Chemistry 、 Basis set 、 Lone pair 、 Infrared spectroscopy 、 Hyperconjugation 、 Computational chemistry 、 Molecule 、 Atomic electron transition 、 Inorganic chemistry 、 Organic chemistry 、 Analytical chemistry 、 Spectroscopy
摘要: Abstract The experimental and theoretical study on the molecular vibrational analysis of CF 3 CH 2 SO Cl, 3,3,3-trifluoropropane-1-sulfonyl chloride is presented. IR Raman spectra were recorded in liquid state compared with spectral data obtained by DFT/B3LYP method usingthe6-311G(3df) basis set. influence hyperconjugation effects lone pairs (LP) chlorine atom behavior group was determined. TD-DFT approach applied to assign electronic transitions observed UV–visible spectrum.
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