Quantum Chemical Modeling of the Spectral Properties of a BODIPY Dye with Different Substituents

Abstract

The effect strong electron-donating substituents (3- and 4-aminophenyl groups) in positions 3 and 5 of the dye 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) have on its spectral properties is studied via TDDFT. It is shown that amino groups in position 4 of the phenyl ring changes the energy levels near the highest occupied molecular orbital, thus reducing the gap between it and the lowest unoccupied molecular orbital much more than in the case of position 3.