aInstitute of Chemistry and Environmental Protection, Jan Długosz University of Częstochowa, Armii Krajowej Ave. 13/15, 42-201 Częstochowa, Poland
Abstract:
For four azodiazaphenanthrenes 1–4 and three acylaminodiazaphenanthrenes 5–7 the geometry was optimised and their effective charge and dipole moment values were calculated using DFT B3-LYP/3-21G method. For 5–7 the results have been compared with those obtained by AM1 method. The UV experimental values of 1–4 are presented. With the use of DFT B3-LYP/6-31G** optimised geometry the simulation of UV spectra of 5–7 by AM1 and ZINDO/S methods was made and correlations with experimental UV values have been performed.