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The microwave spectrum of the difluorocyanomethyl radical, ĊF2CN

Abstract : The pure rotational spectrum of the open shell difluorocyanomethyl radical, ĊF2CN, has been measured using two Balle-Flygare-type cavity Fourier-Transform-Microwave (FTMW) spectrometers both equipped with pulsed discharged nozzles. A total of 156 transitions (from N = 1-0 to 6-5, and Ka = 0, 1, 2, 3) in the electronic ground state were observed between 6.5 GHz and 38.4 GHz with a typical linewidth of ~5 kHz full-width-half-maximum. A Hamiltonian that included semi-rigid rotor, spin-rotation, and nuclear hyperfine parameters was fit to the observed data set and these parameters have been interpreted and compared to similar radicals. Excellent agreement between experimental and uB3LYP/aug-cc-pVQZ calculated rotational constants, the experimental inertial defect, −0.6858(2) uÅ2 , and the failure of a coupling scheme in which the fluorine nuclei are treated as identical and related by a C2v symmetry axis combine to indicate a nonplanar structure for the ĊF2CN radical.
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https://hal.u-pec.fr//hal-03631719
Contributor : Ha Vinh Lam Nguyen Connect in order to contact the contributor
Submitted on : Tuesday, April 5, 2022 - 7:45:13 PM
Last modification on : Friday, August 5, 2022 - 11:58:17 AM
Long-term archiving on: : Wednesday, July 6, 2022 - 7:25:33 PM

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Lu Kang, Ha Vinh Lam Nguyen, Christopher Falls, Alexander Seys, Wallace Pringle, et al.. The microwave spectrum of the difluorocyanomethyl radical, ĊF2CN. Journal of Molecular Spectroscopy, Elsevier, 2022, pp.111618. ⟨10.1016/j.jms.2022.111618⟩. ⟨hal-03631719⟩

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