The Microwave Spectrum Of The Difluorocyanomethyl Radical, · Cf2cn

Cooke, S. A.

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https://hdl.handle.net/2142/116596 Copy

Description

Title

The Microwave Spectrum Of The Difluorocyanomethyl Radical, · Cf2cn

Author(s)

Cooke, S. A.

Contributor(s)

• Novick, Stewart E.
• Blake, Thomas A.
• Pringle, Wallace C.
• Seys, Alexander
• Falls, Christopher
• Nguyen, Ha Vinh Lam
• Kang, Lu

Issue Date

2022-06-21

Keyword(s)

Radicals

Abstract

The pure rotational spectrum of the open shell difluorocyanomethyl radical, $\dot{\rm{C}}$F$_2$CN, has been measured using two Balle-Flygare-type cavity Fourier-Transform-Microwave (FTMW) spectrometers both equipped with pulsed discharged \begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.25]{isms.eps} \end{wrapfigure} nozzles. A total of 156 transitions (from \emph{N} = 1 – 0 to 6 – 5, and \emph{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 approximately 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) u\AA$^2$, 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 $\dot{\rm{C}}$F$_2$CN radical.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Handle URL

https://hdl.handle.net/2142/116596

DOI

https://doi.org/10.15278/isms.2022.TN03

Copyright and License Information

Copyright 2022 held by the authors

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