Abstract
In this study, the structural and electronic properties of BODIPY and its twelve derivates, including meso-amino, meso-alkoxy, meso-phenyl, meso-alkyl and other compounds, were investigated using an accurate and broadly parametrized self-consistent tight-binding quantum chemical method named GFN2-xTB. The influence of the substituent groups on the geometrical parameters, the HOMOLUMO gap, and electronic properties of BODIPYs was analyzed. The obtained results have shown that the presence of substituents at the R2 position did not significantly change the structural parameters of BODIPY. The electron-acceptor or electron-donor substituents in the meso-position have different effects on the electronic parameters of the molecules. A correlation between the global electrophilicity index and the HOMO-LUMO gap was found. Among the studied systems, the BODIPY-derivative with a -NO2 group at the meso-position was evaluated as the most promising candidate for photosensitizers in PDT.
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