Arkivoc vii, 48-56 (2008)

Computational studies of the structure of aldazines and ketazines. Part 1. Simple compounds

The molecular structure of seven simple aliphatic and aromatic aldazines and ketazines has been calculated at the B3LYP/6-311++G** computational level. Geometries,  E/Z- isomerism and conformation of the compounds have been compared with the available data (electron diffraction, X-ray crystallography). IR and Raman spectra have been calculated and compared with experimental ones.