Substitution induced tunable emission of an airplane-like pyrene-based fluorophore: First-principles study

Abstract The substitution effect on the optical emission properties of an airplane-like pyrene-based fluorophore is systematically investigated based on first-principles calculations. It is found that functional modification at the para position to the donor fragment allows for modulation of both the emission color and quantum efficiency. As the electron negativity of the substituent is increased, the luminescence becomes blue-shifted and brighter. The correlation between the Hammett substituent constant and emission properties has been well established, which provides a predictive strategy for the rational design of efficient and full-color pyrene-based fluorescent emitters.