Fig. 2: Optical properties of 4F in unimolecular and aggregated states.

a Absorption (Abs.) and PL spectra of 4F in THF and 4F NP1s in aqueous solution. b ΦPL of 4F and 4F NP1s. c Optimized molecular conformation and calculated non-covalent interactions at S1 states of 4F. Blue: strong attraction; Green: van der Waals interaction; Red: strong repulsion. d Normalized PL spectra of 4F with different degrees of aggregation. The increased fraction of water (fw) in THF/H2O mixed solutions suggests enhanced aggregation of 4F (fw = 0% corresponds to 4F in pure THF, while fw = 100% represents the 4F NP1s). e Molecular dynamics simulation snapshot of 4F aggregates in H2O (Interfacial distance between dimer: 3.02 Å). f Optimized dimer conformation and non-covalent interactions at S1 states of 4F. g, h Decomposition of absorption and PL spectra after Gaussian fitting