BODIPY derivatives modified with carborane clusters: synthesis, characterization and DFT studies

Abstract

-nucleophile affording boron-enriched BODIPYs in good yields. The influence of bromine atom substitution with carborane moieties on the position of absorption and fluorescence bands and the fluorescence quantum yields of the prepared BODIPYs were analyzed. The crystal structures of BODIPYs 4 and 8 were investigated. Density functional theory methods (DFT wb97xd/6-31G* and wb97xd/lanl2dz) were performed to study the geometrical structures, electronic characteristics, the highest occupied and the lowest unoccupied molecular orbitals (HOMOs and LUMOs) and other chemical descriptors of the synthesized compounds.