SCF CI PPP STUDY OF THE ELECTRONIC-STRUCTURE OF BROMO DERIVATIVES OF ISOMERIC 1,5-BENZO[H]NAPHTHYRIDINE, 1,6-BENZO[H]NAPHTHYRIDINES AND 4,6-BENZO[H]NAPHTHYRIDINES

For six isomeric bromo 1,5-, 1,6- and 4,6-benzo[h]naphthyridines (bn) 1-6 and three dibromo derivatives 7-9, the electronic structure, wave number, oscillator strength values and dipole moments have been calculated by SCF CI PPP methods, also using the HMO approximation for comparison purposes. The calculated oscillator strength and wave number values were compared with the experimental data of ultraviolet spectroscopy; also comparison of the ultraviolet spectra of 1-9 with those of unsubstituted bn has been made. Plots of the calculated and observed wave number values of the investigated compounds show good correlation. © 1990.