Ap. Cox et al., NITROGEN QUADRUPOLE COUPLING IN THE MICROWAVE-SPECTRUM OF TRIFLUORONITROMETHANE CF3NO2, Journal of molecular structure, 376, 1996, pp. 51-58
Several low J microwave transitions of CF3NO2 have been measured under
high resolution using a pulsed-nozzle Fourier transform spectrometer.
The N-14 quadrupole coupling constants in the inertial axis system ha
ve been accurately determined as eQq(aa) = -0.641(2) MHz, eQq(bb) = 0.
327(6) MHz and eQq(cc) = 0.314(6) MHz. These measurements were made in
the light of renewed interest in the internal rotation dynamics of CF
3NO2. The quadrupole coupling constants provide a probe of the bonding
at nitrogen. The measured values are consistent with those known for
CH3NO2, thus providing further evidence for an effective planar geomet
ry of the CNO2 grouping in CF3NO2.