Quantum Chemistry Study of Porphyrin and Phthalocyanine Systems within DFT Methods

Abstract: Phthalocyanines and porphyrins and their derivatives are very useful molecules used in photodynamic antimicrobial chemotherapy, as sensors, semiconductor materials, as oxidation or reduction catalysts and photocatalysts. Their combination with nanomaterials (quantum dots, nanotubes, liposomes, dendrimers) may efficiently enhance the desired properties.
DFT approaches describe wide range of chemical and physical properties of systems consist of several hundred atoms. Time dependent DFT (TD-DFT) can qualitatively describe excited and charge transfer states. New DFT functionals designed to describe correctly the non-bonding interactions were used for DFT studies of phthalocyanine and porphyrin aggregates and the interactions of phthalocyanines/porphyrins with small molecules as dioxygen and nitrogen dioxide. The key quantities in Marcus charge transport theory (reorganization energy, electron transfer integrals and effective length of hopping between two sites) were calculated by DFT methods and the results will be discussed during the presentation.