The Shape of Perfluorobutyryl Fluoride, C3F7COF, in the Gas Phase
The pure rotational spectrum of perfluorobutyryl fluoride, C 3F7COF, was measured using a pulsed nozzle, chirped pulse Fourier transform microwave spectrometer. a total of 280 transitions for the only observed conformer were recorded and analyzed. the rotational constants are a = 1397.4330(1) MHz, B = 619.17456(8) MHz, and C = 592.06831(8) MHz. Quantum chemical calculations and the spectral analysis indicate that the observed conformer is the skew-anti form with calculated dihedral angles ∠CCCO = 120°, and ∠CCCC ? 170°. Conformational differences between perfluorobutyryl fluoride, perfluorobutyryl chloride, butyryl fluoride and butyryl chloride are discussed.
G. S. Grubbs et al., "The Shape of Perfluorobutyryl Fluoride, C3F7COF, in the Gas Phase," Journal of Molecular Structure, vol. 973, no. 1-3, pp. 190-193, Elsevier, Jan 2010.
The definitive version is available at http://dx.doi.org/10.1016/j.molstruc.2010.03.069
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