π-Electronic structure and reactivity of phenoxazine (1), phenothiazine (2), and phenoxthiin (3)
- 1 September 1969
- journal article
- Published by Canadian Science Publishing in Canadian Journal of Chemistry
- Vol. 47 (17) , 3173-3178
- https://doi.org/10.1139/v69-523
Abstract
The ultraviolet, fluorescence, and phosphorescence spectra as well as the corresponding polarized excitation spectra were recorded for phenoxazine, phenothiazine, and phenoxthiin at 80 °K and discussed in terms of a number of theoretical transitions, calculated by a configuration interaction π-electron approximation.The computed transition energies and the reactivity indices (π-electronic charge, mobile bond order, free-valence index, superdelocalizability index, and localization energy) are in good agreement with experimental data and chemical evidence.Keywords
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