Theoretical Study of Oxozirconium Porphyrin, Octamethylporphyrin, Porphyrazine and Phthalocyanine Complexes

Abstract

The molecular structures, vibrational spectra and electronic spectra of oxozirconium 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.