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The microwave spectrum of the difluorocyanomethyl radical, ĊF2CN.
- Source :
-
Journal of Molecular Spectroscopy . Mar2022, Vol. 385, pN.PAG-N.PAG. 1p. - Publication Year :
- 2022
-
Abstract
- [Display omitted] • Questioning the planarity of the open shell difluorocyanomethyl radical. • Complex hyperfine structures observed in the microwave spectrum. • Spin-rotation coupling, nuclear quadrupole coupling, and Fermi contact interactions. The pure rotational spectrum of the open shell difluorocyanomethyl radical, ĊF 2 CN, has been measured using two Balle-Flygare-type cavity Fourier-Transform-Microwave (FTMW) spectrometers both equipped with pulsed discharge nozzles. A total of 156 transitions (from N = 1 – 0 to 6 – 5, and K a = 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 C 2v symmetry axis combine to indicate a nonplanar structure for the ĊF 2 CN radical. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00222852
- Volume :
- 385
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Spectroscopy
- Publication Type :
- Academic Journal
- Accession number :
- 156503200
- Full Text :
- https://doi.org/10.1016/j.jms.2022.111618