66607-83-8Relevant academic research and scientific papers
Microwave Spectra, Hyperfine Splittings and Average Structures of 3,3,3-Trifluoropropyne, CF3CCH and Trifluoroacetonitrile, CF3CN
Cox, A. Peter,Ellis, Mark C.,Legon, A. C.,Wallwork, Andrew
, p. 2937 - 2944 (2007/10/02)
The J = 1 -- 0 and J = 2 -- 1 microwave transitions of eight isotopomers of CF3CCH and six isotopomers of CF3CN have been investigated under high resolution using a pulsed-nozzle Fourier-transform spectrometer.High-precition isotopic measurements including the previously unobserved species (13)CF3CCH have enabled a complete calculation of the zero-point average structure of CF3CCH: r(C-C) = 1.201 (1) Angstroem ; r(C-C) = 1.474(5) Angstroem; r(C-H) = 1.051 (2) Angstroem; angle FCF = 108.3(2) deg; r(C-F) = 1.337 (2) Angstroem.For CF3CCD deuterium quadrupole hyperfine structure was resolved and measured at the J = 1 --0 transition, giving eqQ(D) = 201.9(5.2)kHz.The zero-point average structure of CF3CN has also been calculated from the high-resolution isotopic data after the necessary vibrational corrections: r(CN) = 1.154 (1) Angstroem; r(C-C) = 1.492 (5) Angstroem; angle FCF = 109.2 (2) deg; r(C-F) = 1.328 (2) Angstroem.Measurements at the J = 1 -- 0 transition give an improved value for the nitrogen quadrupole coupling constant, eQq((14)N) = -4.666 (4) MHz, in CF3CN.
