The vibrational and nuclear magnetic resonance spectra of the isocyanate dimer (CF 3SNCO) 2

Abstract

The infra-red and Raman spectra of a dimeric form of trifluoromethanesulphenyl isocyanate, CF 3SNCO, in the solid phase and in solution have been recorded and partially analyzed. The results, taken in conjunction with the corresponding data for phenyl isocyanate dimer, (C 6H 5NCO) 2, support earlier chemical evidence that the trifluoromethanesulphenyl derivative has a cyclic uretidine-1, 3-dione type of structure; the CF 3S— groups appear to be orientated in a trans configuration giving an effective point group C 2 h for the molecule. Details of the 19F nuclear magnetic resonance spectrum of the compound in the molten state and in solution are also presented.