Abstract
The pure rotational spectra of 4,4,4-trifluorobutyric acid, CF3CH2CH2COOH, and its complex with formic acid were studied by a pulsed nozzle, chirped-pulse Fourier transform microwave spectrometer in the frequency range of 7–13 GHz. The rotational constants and centrifugal distortion constants were determined for the first time. Quantum chemical calculations were carried out exploring possible conformations of 4,4,4-trifluorobutyric acid and the structure of the 4,4,4-trifluorobutyric acid-formic acid complex using B3LYP/aug-cc-pVTZ and MP2/aug-cc-pVTZ calculations. Only one conformer was observed for 4,4,4-trifluorobutyric acid and its complex with formic acid, in agreement with the calculations.
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