Abstract: | The -electron charges, bond orders, and energy levels of phenoxazin-3-one and eight of its mono- and diannelated derivatives were calculated by the Hückel MO LCAO method. The effect of the position of the annelated benzene ring on the electronic characteristics of the compounds was estimated. A satisfactory correlation between the experimental and calculated energies of the 1 1 transitions was found.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 10, pp. 1316–1322, October, 1970. |