研究目的
To investigate whether E/Z isomers of fluorine-substituted TPE derivatives possess distinct triboluminescent behaviors due to their molecular configurations and to explore the relationship between chemical structure, molecular packing, and TL properties.
研究成果
The three isomers exhibit distinct TL behaviors due to differences in intermolecular interactions, dipole moments, and quantum yields in the solid state. Z-BFBM-TPE and BFBM-TPE are TL active with bright emissions, while E-BFBM-TPE is not. The introduction of fluorine atoms enhances intermolecular interactions and dipole moments, making it an effective strategy for developing TL materials. This provides insights into the structure-packing-property relationship for organic TL luminogens.
研究不足
The exact mechanism of TL is not fully understood. The study is limited to specific fluorine-substituted TPE isomers; generalizability to other compounds may require further investigation. Experimental conditions such as grinding pressures were controlled but might not cover all mechanical stimuli. The reliance on single-crystal structures may not fully represent bulk material behavior.
1：Experimental Design and Method Selection:
The study involved synthesizing three isomers of fluorine-substituted TPE derivatives using McMurry coupling reaction, isolating them via silica-gel column chromatography, and characterizing their structures with NMR and HRMS. Single crystals were grown by slow solvent evaporation for structural analysis. Photophysical properties were measured using UV-vis and PL spectra in THF solution and THF/H2O mixtures to assess AIE activity. TL properties were evaluated by shearing crystals and powders under mechanical force. PXRD was used to analyze crystallinity before and after grinding. DFT calculations were performed to determine HOMO, LUMO, ΔEg, and dipole moments based on single-crystal structures.
2：Sample Selection and Data Sources:
Samples included the synthesized isomers Z-BFBM-TPE, E-BFBM-TPE, and BFBM-TPE. Single crystals were obtained from solvent mixtures (n-hexane/DCM for E-BFBM-TPE and BFBM-TPE, methanol/DCM for Z-BFBM-TPE). Data sources included spectroscopic measurements and computational models.
3：List of Experimental Equipment and Materials:
Equipment included NMR and HRMS for structural confirmation, UV-vis and PL spectrometers for photophysical measurements, PXRD for crystallinity analysis, and computational software for DFT calculations. Materials included solvents like THF, water, DCM, n-hexane, methanol, and PMMA for film preparation.
4：Experimental Procedures and Operational Workflow:
Synthesis via McMurry coupling, isolation by chromatography, crystal growth by evaporation. Photophysical measurements in solution and solid states. TL testing by mechanical shearing of crystals and powders. Grinding experiments with mortar and pestle at specified pressures. PXRD before and after grinding. DFT calculations on optimized structures.
5：Data Analysis Methods:
Data analysis involved comparing PL spectra, quantum yields, lifetimes, TL intensities, PXRD patterns, and computational results (HOMO, LUMO, dipole moments) to correlate with structural and packing differences.
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