Concerning the Electronic and Geometric Structure of Bromodifluoroacetonitrile, CBrF₂CN

The pure rotational spectrum of bromodifluoroacetonitrile between 7.7 and 18 GHz has been measured on a chirped pulse microwave spectrometer. the spectra are dense with 889 measured transitions in the region. Rotational, centrifugal distortion, nuclear electric quadrupole coupling constants ( ⁷⁹ Br, ⁸¹ Br, and ¹⁴ N), and nuclear magnetic spin-rotation constants ( ⁷⁹ Br/ ⁸¹ Br) were determined and are reported for the first time. Quantum chemical calculations were made of the nuclear quadrupole coupling constants to assist with assignment of the spectra. Spectra from both ¹³ C isotopologues were measured in natural abundance. the effects of flourination on the nuclear electric quadrupole coupling tensor components for the series of monobrominated acetonitrile molecules are discussed.