MICROWAVE SPECTROSCOPY OF 1,1-DIFLUOROCYANOMETHYL RADICAL, CF$_2$CN
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Date
2008
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Publisher
Ohio State University
Abstract
The pure rotational spectrum of 1,1-difluorocyanomethyl radical, CF$_2$CN, was measured between 7.0 and 26.5 GHz using a Fabry-Perot cavity Fourier transform microwave (FP-FTMW) spectrometer. The $a$-type (K$_a$ = 0, 1, 2) paramagnetic transitions were observed and assigned. The spectroscopic constants of CF$_2$CN were fit by Pickett$^{,}$s SPFIT suite of programs. The experimentally determined rotational constants are: A$_0$ = 11010.58(1) MHz, B$_0$ = 4081.6917(1) MHz, and C$_0$ = 2989.9589(1) MHz. These constants are in a good agreement with the predicted values from density functional theory (DFT) calculation, UB3LYP/aug-cc-pVQZ. The inertial defect, $\Delta$ = -0.69 amu\AA$^{2}$, indicates that CF$_2$CN has a non-planar geometry. This is not the case in its isoelectronic analog, 1,1-difluoropropargyl, CF$_2$CCH } \textbf{125}, 054309, (2006)}.
Description
L. Kang, S. E. Novick; J. Chem. Phys.
Author Institution: Department of Natural Sciences, Union College, Barbourville, KY 40906; Department of Chemistry, Wesleyan University, Middletown, CT 06459
Author Institution: Department of Natural Sciences, Union College, Barbourville, KY 40906; Department of Chemistry, Wesleyan University, Middletown, CT 06459