Abstract
The molecular vibrations of 4-trifluoromethylphenol were investigated by means of vibrational spectroscopy and quantum chemical calculations. FT-IR spectra of the vapour, furthermore FT-IR and FT-Raman spectra of the CCl 4 solution and solid have been recorded in the range of 4000–150 cm −1. The interpretation of the spectra was based on a scaled quantum mechanical (SQM) analysis for which the initial force field was calculated at the Becke3–Lee–Yang–Parr (B3LYP) DFT level supplemented with a 6-311++G** basis set. Using 11 scale factors optimised in the present study an rms deviation of 6.5 cm −1 between the experimental and SQM frequencies has been achieved. On the basis of the computations 37 of the total of 42 fundamentals of the title compound have been assigned.
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