研究目的
To regulate the singlet–triplet emissive property through crystal conformational distortions using deformable carbon–sulfur bonds and non-covalent interactions in organic luminophores.
研究成果
The research demonstrates that deformable C-S bonds enable crystal multi-conformational control, allowing tunable singlet–triplet emission ratios through varied intermolecular interactions. This strategy facilitates solid-state multicolor emission and mechanoluminescence, providing a foundation for designing smart luminescent materials with low defect density and ordered structures. Future work could explore broader material systems and practical applications in optoelectronics.
研究不足
The study is limited to specific organic compounds (tetrakis(arylthio)benzene derivatives) and may not generalize to other materials. The crystallization process is sensitive to solvent conditions, which could affect reproducibility. Computational simulations have inherent approximations. Mechanical response studies were conducted on films, not single crystals, which might not fully represent crystal behavior.
1：Experimental Design and Method Selection:
The study involved designing and synthesizing fluoro-substituted tetrakis(arylthio)benzene molecules (compounds 1 and 2) to exploit deformable C-S bonds for conformational control. Crystallization under various solvent conditions was used to induce different molecular conformations and stacking modes. Theoretical models and computational simulations (e.g., DFT/B3LYP/6-31G(d)) were employed to analyze spin-orbit coupling and energy gaps.
2：Sample Selection and Data Sources:
Single-crystal samples of compounds 1 and 2 were grown from different solvent mixtures (e.g., DCM-IPR, ETH-EA, TOL-BUT, ACN, THF-IPR, EA for compound 1; ACE-ETH and ACN for compound 2). Selection was based on solvent-induced conformational changes.
3：2). Selection was based on solvent-induced conformational changes.
List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: Equipment included UV lamps for excitation, spectrometers for emission spectra and time-resolved measurements, XRD for structural analysis, and computational tools for simulations. Materials included synthesized organic compounds and various solvents.
4：Experimental Procedures and Operational Workflow:
Crystals were grown by slow evaporation from solvent mixtures. Photoluminescence properties were measured under 365 nm excitation. Time-resolved emission and low-temperature (77 K) spectra were collected. Computational simulations calculated spin-orbit coupling and energy levels. Mechanical grinding and fuming tests were conducted on films to study reversibility.
5：Data Analysis Methods:
Emission spectra were analyzed for band ratios and CIE chromaticity. Lifetimes were fitted to exponential decays. Computational data were used to infer ISC rates and SOC values. XRD patterns confirmed crystal structure changes.
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