Rotational Spectra, Nuclear Quadrupole Coupling Tensors, and Structures for CF₃CF₂X, X=Cl, Br
Abstract
A chirped pulse Fourier transform microwave spectrometer was used to obtain pure rotational spectra for CF 3CF 2Cl between 8 GHz and 16 GHz, and for CF 3CF 2Br between 8 GHz and 14 GHz. in both cases rotational constants, quartic centrifugal distortion constants and chlorine/bromine nuclear electric quadrupole coupling tensors were obtained for the first time. For both compounds only the trans conformer was observed. Quantum chemical calculations have provided structures with rotational constants closely matching the experimental values. For CF 3CF 2Br the spectra collected were sufficiently strong that the C-13 isotopologues could be observed in natural abundance. Δ J = 2 transitions were observed in the rotational spectrum of CF 3CF 2Br, but were not observed in the spectrum for CF 3CF 2Cl.
Recommended Citation
B. E. Long et al., "Rotational Spectra, Nuclear Quadrupole Coupling Tensors, and Structures for CF₃CF₂X, X=Cl, Br," Journal of Molecular Structure, vol. 1023, pp. 55 - 60, Elsevier, Jan 2012.
The definitive version is available at https://doi.org/10.1016/j.molstruc.2012.02.064
Department(s)
Chemistry
International Standard Serial Number (ISSN)
0022-2860
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2012 Elsevier, All rights reserved.
Publication Date
01 Jan 2012
