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A trifluoromethyl-triggered J-aggregation switch for Cu+-Responsive fluorescence imaging and in vivo application in
Yusha Li1, Yunjia Xu1, Hongling Li2
1Key Laboratory of Analytical Science and Technology of Hebei Province, College of Chemistry and Environmental Science, Hebei University, Baoding, Hebei, 071002, China.
Abstract:
Herein, we elucidate the structural basis of J-aggregation in our previously reported dual-locked fluorescent probe HBimmCue, a trifluoromethyl-substituted sensor for neuronal mitochondrial Cu+. By designing a methyl-substituted control probe HBimmCH3, we demonstrate that the trifluoromethyl group is the critical moiety triggering J-aggregation in PBS. This aggregation enables HBimmCue to function through a photoinduced electron transfer (PET) + J-aggregation-caused quenching (J-ACQ) dual-quenching mechanism, affording an exceptional 59-fold fluorescence turn-on response. In contrast, HBimmCH3 lacks J-aggregation entirely and exhibits only a 13.2-fold enhancement via single PET quenching. DFT/TD-DFT calculations and electrostatic potential (ESP) analysis further corroborate the PET mechanism, energy-level shifts, and substituent-dependent assembly behaviors. Given its excellent photophysical performance, we further explored the in vivo imaging capability of HBimmCue. This work demonstrates a facile substituent-engineering approach to modulate J-aggregation, which provides valuable insights for the rational design of high-performance activatable fluorescent probes.
