Electronic Structures and Theoretical Electronic Spcetra of Meso-Phenyl and 3,5-diaryl Substituted BODIPY Dyes

The electronic absorption spectra of four meso-phenyl and 3,5-diaryl substituted BODIPY dyes, A to D, were investigated theoretically using the time-dependent density functional theory (TD-DFT) B3LYP method. The dependence of spectra with the molecular and electronic structures was investigated on the basis 6-31+G*, 6-31G and 6-31G* in different solvents. The UV-Vis spectra were in good accordance with the experimental values. The maximum wavelengths of BODIPYs arose from S0→S1 transition which stemmed from HOMO to LUMO (πbodipy core→πbodipy core*).