AM1 CI and ZINDO/S study of quaternary salts of diazaphenanthrenes with haloalkanes

For quaternary salts of diazaphenanthrenes 1-3 with methyl iodide 4-6, diiodomethane 7-9 and 1,2-dibromoethane 10-12 UV spectral values have been calculated by AM1 CI, and in the case of 4-6 also with ZINDO/S method. Correlations of experimental and calculated wavenumber values of considered compounds show good compatibility. For geometry optimisation of 4-9 the AM1 CI method has been used.