Dataset for the Synthesis of Boron-Dipyrrin Dyes, their Fluorescent Properties, their Interaction with Proteins, Triton-X-Based Surfactants, and Micellar Clusterization Approaches to Validation based on Fluorescent Dyes

Scheme 1. Synthetic route for the tetra-substituted dyes. Scheme 2. Synthetic route to the meso-substituted dyes. Data for BODIPY synthesis (section 1: 1H-NMR, MALDI-TOF, UV-VIS, Elemental analysis) Tables of surfactants characteristics and titration data. Figure 1. DPM and BODIPY skeleton and quantum-chemically optimized molecule of mPB. Figure 2. BODIPY dyes and their optical characteristics + data table. Figure 3. Fluorescence and absorption spectra of the dyes in a binary mixture of THF:H2O 5:95 v/v at different concentrations; the relative changes in fluorescence and absorbance of the compounds as a function of the dye concentration + data table. Figure 4. Microscopy images of micellar clusters based on Triton-114 in the presence of Fe2+ and Ni2+ ions, with encapsulated Coumarin 6. The effect of BPhen chelator replacing. DLS spectra of TX-114 micelles, MCA, mPB-supported MCA, mPB-based MCCs, and MCC with encapsulated mPB + data table. Figure 5. Micelle models and archived CHARMM-GUI data files. Figure 7. Optical microscope images in transmitted light (top panel) and the corresponding images in the dark-field regime (bottom panel) during the first hour of the formation of BODIPYs in TX-100-based MCCs (A–G). The chemical structures of the dyes are shown on the top of microscopy images. Figure 8. CLSM images of TPB (λex = 547 nm, A) and mPB (λex = 488 nm, B) in MCCs during the first hour of formation. Figure 9. CLSM images (λex = 488 nm, insets) for (A) mNpB, (B) mDiPB, (C) mAB, and (D) mPB used as hydrophobic molecular support for the MCA after 10 min of formation. Figure 10. Changes in the fluorescence spectra of (A) mNpB, (B) mDiPB, (C) mAB, (D) mPB, (E) TMB, (F) TPB (solvent – EtOH), (G) TPB (solvent – THF), (H) aTPB during the titration of TX-114; the final concentrations of TX-114 in solution are (in mM): 1 – 0, 2 – 0.05, 3 – 0.1, 4 – 0.2, 5 – 0.5, 6 – 1, 7 – 2, 8 – 3, and 9 – 4, and the corresponding changes in the dye colors (A' – H') for their aqueous solutions in the absence (left cuvette) and in the presence of 4 mM (right cuvette) of TX-114 under daylight illumination (left image) and under irradiation of 365 nm UV light (right image). Figure 11. (A, B) The changes in the absolute and (C, D) normalized fluorescence for the dyes in the presence of TX-114 in normal (A, C) and a semi-log scale on the X-axis (B, D). Figure 12. Changes in the fluorescence spectra of mNpB (A), mDiPB (B), mAB (C), mPB (D), TMB (E), TPB (solvent – EtOH, F), TPB (solv