The complete iodine and nitrogen nuclear electric quadrupole coupling tensors for fluoroiodoacetonitrile determined by chirped pulse Fourier transform microwave spectroscopy

Molecular pulsed jet, chirped-pulse Fourier transform microwave spectroscopy has been used to record 499 transitions for the title molecule. Measurements have been made in the 8-16 GHz regions. Vibrational and electronic ground state rotational constants A, B, and C have been obtained, together with centrifugal distortion terms. The complete iodine and nitrogen nuclear quadrupole coupling tensors have been determined for the first time. Quantum chemical calculations have been performed to aid with analyses and, in particular, to aid in determining the signs of the off-diagonal components of the nuclear quadrupole coupling tensors. An experimentally determined relative electronegativity scale for several polyhalomethyl groups is proposed. © 2010 American Institute of Physics