Ultraviolet spectra and electronic structure of salicylaldehyde azine

Abstract

Theoretical calculations of the π-electron system of salicylaldehyde azine were performed by the Pople–Pariser–Parr method. Results are compared with experimental evidence and the parameters are critically analysed. The effect of ionization potentials and one electron two-centre integrals on the singlet–singlet π*â†�π transitions is discussed. A comment is made on the chelating properties of the system and on the extent of π-delocalization over the molecule.