A General Descriptor Δ Enables the Quantitative Development of Luminescent Materials Based on Photoinduced Electron Transfer.

Photoinduced electron transfer (PET) is one of the most important mechanisms for developing fluorescent probes and biosensors. Quantitative prediction of the quantum yields of these probes and sensors is crucial to accelerate the rational development of novel PET-based functional materials. Herein, we developed a general descriptor (Δ) for predicting the quantum yield of PET probes, with a threshold value of ∼0.6 eV. When Δ < ∼0.6 eV, the quantum yield is low (mostly <2%) due to the substantial activation of PET in polar environments; when Δ > ∼0.6 eV, the quantum yield is high because of the inhibition of PET. This simple yet effective descriptor is applicable to a wide range of fluorophores, such as BODIPY, fluorescein, rhodamine, and Si-rhodamine. This Δ descriptor enables us not only to establish new applications for existing PET probes but also to quantitatively design novel PET-based fluorophores for wash-free bioimaging and AIEgen development.