First-principle time-dependent study of magnesium-containing porphyrin-like compounds potentially useful for their application in photodynamic therapy.

Geometry optimization, singlet-triplet energy gap, and electronic absorption spectra calculation of complexes formed by Mg ion and porphyrin, porphyrazin, chlorine, bacteriochlorine, texaphyrin, phthalocyanine, naphthalocyanine, and anthracocyanine ligands have been carried out to elucidate their potentiality as photosensitizers in photodynamic therapy (PDT). The study has been performed employing the density functional theory (DFT) and its time-dependent approach (TDDFT) in conjunction with the PBE0 exchange-correlation functional and extended TZVP all-electron basis sets. The solvent effects have been evaluated throughout the polarizable continuum model (PCM). Results show that, following the properties requirement for the drugs used in PDT, the Mg-Tex and Mg-Pc complexes are reliable candidates for their use as photosensitizers in this medical therapy.