Mechanistic Insights Into NIR‐II AIEgens Boosted Multimodal Phototheranostics

Exploiting single molecular species synchronously affording powerful second near-infrared (NIR-II) fluorescence, superior photoacoustic output, prominent reactive oxygen species generation, and satisfactory photothermal conversion is supremely appealing for phototheranostics, yet remains formidably challenging. In this work, electron donor/π-bridge engineering is implemented on the basis of 6,7-di(thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline moiety. The optimal molecule, namely TPATO-TTQ, is demonstrates to exhibit those notable features requested by exceptional phototheranostics, which are systematically elucidated through the depictions of excited-state energy dissipation pathways and the influence of intramolecular motion on the photophysical properties, with assistances of quantum chemical calculation and molecular dynamic simulation. By utilizing TPATO-TTQ nanoparticles, unprecedented performance on NIR-II fluorescence-photoacoustic-photothermal trimodal imaging-navigated type I photodynamic-photothermal synergistic therapy to orthotopic breast cancer is authenticates by the precise tumor diagnosis and complete tumor ablation.