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- W1969352012 abstract "Density functional theory (DFT) electronic structure calculations were carried out to predict the structures and ground-state spectra for zinc complexes of porphyrin (ZnP), tetraazaporphyrin (ZnTAP), tetrabenzoporphyrin (ZnTBP), and phthalocyanine (ZnPc). All four porphyrins are found to have stable D4h structures. Structurally, meso-tetraaza substitutions significantly reduce the central hole in ZnTAP and ZnPc compared to ZnP. The excitation energies and oscillator strengths, computed by time-dependent DFT, provide a good account of the observed spectra of all four compounds. The TDDFT spectrum of ZnPc has a number of bands in the Soret region, in agreement with the experimental spectra that have been determined through spectral deconvolution. The low energy n→π* transition (Q′) reported for ZnPc, however, was not found in the computed spectrum. The effects of meso-tetraaza substitutions and tetrabenzo annulations on the spectrum of ZnP are discussed." @default.
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- W1969352012 date "2001-06-22" @default.
- W1969352012 modified "2023-10-16" @default.
- W1969352012 title "Ground state electronic structures and spectra of zinc complexes of porphyrin, tetraazaporphyrin, tetrabenzoporphyrin, and phthalocyanine: A density functional theory study" @default.
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- W1969352012 doi "https://doi.org/10.1063/1.1370064" @default.
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