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Spectral luminescent and quantum chemical study of aza porphyrin molecules

, : Spectral luminescent and quantum chemical study of aza porphyrin molecules. Journal of Luminescence 23(3-4): 373-392

The electronic structure and electronic spectra of azaporphyrin molecules were subjected to a joint experimental and theoretical study. Spectral-luminescent investigations were carried out for monoazaetioporphyrin II, trans-diazaetioporphyrin II, tetrazaporphin and their Zn complexes. The absorption, luminescence, fluorescence polarization and phosphorescence polarization spectra were obtained and the parameters determining the energetics of primary photophysical processes were measured. Calculations of azaporphin molecules were performed using the all-valence-electron approximation by the CNDO[complete neglect of differential overlap]/S method and in the .pi.-electron approximation by the PPP [Pariser-Parr-Pople] method. Detailed juxtaposition of the experimental and computational data obtained was made. A new interpretation of the azaporphyrin electronic spectra in the near-UV range is given.

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