Theoretical investigation of BODIPY based compounds as photosensitizers in photodynamic therapy

Abstract

In this work we carried out theoretical evaluation of the potential use of BODIPY and related compounds as photosensitizer in photodynamic therapy (PDT). Five compounds bearing the chromophore of 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) with substituent elements from the fourth column in the periodic table (Si-Ge-Sn-Pb) have been investigated. In the present study the density functional theory and its time dependent extension TD-DFT have been used to calculate the energy of ground, singlet-triplet excited states and energy for  The electronic absorption spectra, transition dipole moments (TDM) for spin-allowed S₀→S_n and other properties have been calculated. The results of this work show that among the studied compounds, PM-Sn is potentially the best option for photosensitizer in PDT.