The Microwave Spectra and Molecular Structures of Trifluoromethyl Bromide, Iodide, and Cyanide

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Abstract
The pure rotational spectra of trifluoromethyl bromide, iodide, and cyanide have been studied in the microwave region. The B0 values in Mc/sec were determined as follows: 2098.06 for CF3Br79; 2078.50 for CF3Br81; 1523.23 for CF3I; 2945.535 for CF3CN14; 2855.859 for CF3CN15. The nuclear quadrupole couplings, eQq, are in Mc/sec: 619 for Br79; 517 for Br81; −2150 for I127; −4.70 for N14. With any reasonable assumption of bond angles, dCF is found to be 1.33±0.015A in each molecule. The other distances depend more strongly on the assumption of the bond angles. With ∠FCF assumed to be 108°±1°, as suggested from other similar molecules, the values, dCBr = 1.91±0.02A, dCI = 2.14±0.02A, dCC = 1.46±0.02A, are obtained, where the additional assumptions dCF = 1.332A for CF3I and dCN = 1.158A for CF3CN are made.