Structure and spectroscopy

The C-N=C=N-C core of carbodiimides (N=C=N) is linear, being related to the structure of allene. The molecule has idealized C2 symmetry.

The N=C=N moiety gives characteristic IR spectroscopic signature at 2117 cm−1.[2] The 15NMR spectrum shows a characteristic shift of 275 ppm upfield of nitric acid and the 13C NMR spectrum features a peak at about 139 ppm downfield from TMS