\u3c0-electronic structure and reactivity of phenoxazine (1), phenothiazine (2), and phenoxthiin (3)

摘要

The ultraviolet, fluorescence, and phosphorescence spectra as well as the corresponding polarized excitation spectra were recorded for phenoxazine, phenothiazine, and phenoxthiin at 80 \ub0K and discussed in terms of a number of theoretical transitions, calculated by a configuration interaction \u3c0-electron approximation.The computed transition energies and the reactivity indices (\u3c0-electronic charge, mobile bond order, free-valence index, superdelocalizability index, and localization energy) are in good agreement with experimental data and chemical evidence.