The microwave spectrum of the difluorocyanomethyl radical, ĊF2CN - Université Paris-Est-Créteil-Val-de-Marne Access content directly
Journal Articles Journal of Molecular Spectroscopy Year : 2022

The microwave spectrum of the difluorocyanomethyl radical, ĊF2CN

Lu Kang
  • Function : Author
Christopher Falls
  • Function : Author
Alexander Seys
  • Function : Author
Wallace Pringle
  • Function : Author
Thomas Blake
  • Function : Author
Stewart Novick
  • Function : Author
S.A. Cooke
  • Function : Author

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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Dates and versions

hal-03631719 , version 1 (05-04-2022)

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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, 2022, pp.111618. ⟨10.1016/j.jms.2022.111618⟩. ⟨hal-03631719⟩
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