The microwave spectrum of the difluorocyanomethyl radical, ĊF2CN - Université Paris-Est-Créteil-Val-de-Marne Accéder directement au contenu
Article Dans Une Revue Journal of Molecular Spectroscopy Année : 2022

The microwave spectrum of the difluorocyanomethyl radical, ĊF2CN

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

Résumé

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.
Fichier principal
Vignette du fichier
CF2CN_HAL.pdf (1.04 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

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

Identifiants

Citer

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⟩
29 Consultations
78 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More