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The molecular structures, vibrational spectra, and electronic spectra of oxotitanium porphyrin, octamethylporphyrin, porphyrazine, and phthalocyanine have been studied by density functional theory and time-dependent density functional theory calculations utilizing B3LYP method and triple-ζ valence basis sets. All four molecules have the equilibrium structures of C4v symmetry with convex macrocycles...
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