The Rotational Spectrum of Perfluoropropionic Acid
The pure rotational spectrum of perfluoropropionic acid, CF 3CF 2COOH, has been studied by a pulsed nozzle, chirped-pulse Fourier transform microwave spectrometer in the frequency range of 8-14 GHz. a total of 81 transitions, including a-type, b-type, and c-type transitions have been observed and analyzed. the rotational constants and the five quartic centrifugal distortion constants were determined for the first time. the rotational constants are a = 1893.5299(4) MHz, B = 1175.7031(4) MHz, and C = 1118.2017(5) MHz. Quantum chemical calculations and the spectral analysis indicate that the observed conformer is the gauche form of perfluoropropionic acid with calculated dihedral angles ∠CCCO = 106° and 107° from MP2/6-311G++(3df, 3pd) and MP2/Aug-CC-pVDZ calculations, respectively. the experimental spectroscopic constants are compared to those obtained from ab initio calculations.
G. S. Grubbs et al., "The Rotational Spectrum of Perfluoropropionic Acid," Journal of Molecular Spectroscopy, vol. 275, no. 1, pp. 1-4, Elsevier, Jan 2012.
The definitive version is available at http://dx.doi.org/10.1016/j.jms.2012.04.003
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