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 https://doi.org/10.1016/j.molstruc.2010.03.069
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© 2010 Elsevier, All rights reserved.
01 Jan 2010