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

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DOIResolve DOI: http://doi.org/10.1139/v69-523
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TypeArticle
Journal titleCanadian Journal of Chemistry
ISSN0008-4042
1480-3291
Volume47
Issue17
Pages31733178
AbstractThe 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.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada
Peer reviewedYes
NPARC number23001409
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Record identifierfc455f37-4c04-4c04-9817-1941dbca894c
Record created2017-02-02
Record modified2017-02-02
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