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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.

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