Construction and modulation of dual responsive AIE supramolecular aggregates combined with quantum chemistry simulation

The fluorescent molecule Fc-TPE with novel aggregation-induced emission (AIE) property was synthesized by combining ferrocene (Fc) group and tetraphenylethylene (TPE) unit, which could be used to construct supramolecular aggregate via the solvophobic effect. The obtained self-assembled aggregates exhibited dual responsiveness, including solvent and redox. Both the fabrication and fluorescence switching mechanisms of aggregates were studied in detail. An unusual AIE property that the coexistence of photoluminescence in the dispersed state and concentrated state was found by adjusting the water fraction (f w ) in the mixed solvent. In addition, a beautiful tremella morphology was observed because of the molecular aggregation induced by high viscosity. Significantly, a supramolecular aggregate with D-A structure was discovered based on the redox property of the Fc group. The fluorescence and D-A structure translation mechanism of assembly were studied by means of density functional theory (DFT) and time-dependent density functional theory (TD-DFT). These controlled assemblies of Fc-TPE molecule were of potential practical application, such as the backlight anti-counterfeit technology and a novel fluorescent license plate.