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
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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 (solvent – THF, G), aTPB (H) in TX-114 (1.35 mM, black), after the addition of BPhen (MCA, red) and after the addition of a salt solution (MCCs, blue). Figure 13. Changes in the fluorescence spectra of MCAs supported by mAB (A), mPB (B), and TPB (C), and the relative changes in the fluorescence maxima for the investigated systems (D). Data are in archive format *.TGZ (WinRAR, 7Zip), *.XLS(X) and *.DOC(X) (MS Word, Excel) and in *.OPJ(U) (OriginPro), video files are in *.MP4 format file.
方案1：四取代染料的合成路线 方案2：中位取代染料的合成路线 BODIPY（氟化硼二吡咯荧光染料）合成相关数据（第1部分：氢核磁共振谱（1H-NMR）、基质辅助激光解吸电离飞行时间质谱（MALDI-TOF）、紫外-可见吸收光谱（UV-VIS）、元素分析） 表面活性剂特性及滴定数据表 图1：二吡咯亚甲基（DPM）与BODIPY的骨架结构，以及mPB的量子化学优化分子构型 图2：BODIPY染料及其光学特性附数据表 图3：不同浓度下，染料在体积比为5:95的四氢呋喃（THF）:水（H2O）混合溶剂中的荧光与吸收光谱；以及染料荧光与吸光度随浓度变化的相对规律附数据表 图4：含Fe2+与Ni2+离子、包封香豆素6（Coumarin 6）的曲拉通X-114（Triton-114）胶束簇显微图像；BPhen螯合剂替换效果；TX-114胶束、MCA、mPB负载型MCA、基于mPB的MCC以及包封mPB的MCC的动态光散射（DLS）谱附数据表 图5：胶束模型与存档的CHARMM-GUI数据文件 图7：以TX-100为基础的MCC体系中，BODIPY生成过程首小时的明场透射光显微图像（上排）与对应的暗场显微图像（下排，A–G）；染料的化学结构标注于显微图像上方 图8：MCC体系中，BODIPY生成过程首小时的共聚焦激光扫描显微镜（CLSM）图像：A为TPB（λex = 547 nm），B为mPB（λex = 488 nm） 图9：生成10分钟后，用作MCA疏水分子载体的（A）mNpB、（B）mDiPB、（C）mAB及（D）mPB的共聚焦激光扫描显微镜（CLSM）图像（λex = 488 nm，内嵌图） 图10：TX-114滴定过程中，（A）mNpB、（B）mDiPB、（C）mAB、（D）mPB、（E）TMB、（F）TPB（溶剂为乙醇（EtOH））、（G）TPB（溶剂为四氢呋喃（THF））、（H）aTPB的荧光光谱变化；溶液中TX-114的终浓度（单位：mM）依次为1 – 0、2 – 0.05、3 – 0.1、4 – 0.2、5 – 0.5、6 – 1、7 – 2、8 – 3、9 – 4；对应染料水溶液在无TX-114（左侧比色皿）与含4 mM（右侧比色皿）的TX-114时，在日光照明（左图）与365 nm紫外光照射（右图）下的颜色变化（A' – H'） 图11：（A, B）常规坐标与（C, D）X轴半对数坐标下，含TX-114的染料体系的绝对荧光强度（A, C）与归一化荧光强度（B, D）变化 图12：1.35 mM TX-114体系（黑色曲线）中，（A）mNpB、（B）mDiPB、（C）mAB、（D）mPB、（E）TMB、（F）TPB（溶剂为乙醇（EtOH））、（G）TPB（溶剂为四氢呋喃（THF））、（H）aTPB的荧光光谱变化；加入BPhen后（MCA体系，红色曲线）与加入盐溶液后（MCC体系，蓝色曲线）的光谱变化 图13：（A）mAB负载、（B）mPB负载及（C）TPB负载的MCA体系的荧光光谱变化，以及（D）各研究体系的荧光峰位相对变化 数据集存档格式包括*.TGZ（支持WinRAR、7Zip解压）、*.XLS(X)与*.DOC(X)（适用于Microsoft Word、Excel）以及*.OPJ(U)（适用于OriginPro）；视频文件格式为*.MP4
