研究目的
To investigate the detailed photophysical properties of 2Me-DABT in different solvents and solvent mixtures to understand the effects of solvent polarity and hydrogen bonding on its emission characteristics, and to explain its behavior as a ratiometric amyloid fibril sensor.
研究成果
The research demonstrates that solvent polarity and hydrogen bonding significantly influence the photophysical properties of 2Me-DABT, leading to large solvatochromism and Stokes' shifts. Hydrogen bonding with protic solvents causes structural changes and enhances non-radiative decay, reducing emission yields. These findings explain the ratiometric sensing behavior of 2Me-DABT in amyloid fibrils, where a non-polar, water-free binding site results in increased emission intensity and blue-shifted spectra. The study supports the development of benzothiazole-based sensors for amyloid detection and micropolarity monitoring, with recommendations for future in vivo applications and probe optimization.
研究不足
The study is limited to in vitro solvent environments and does not address in vivo biological complexities. The solubility of 2Me-DABT in pure water was low, requiring small amounts of methanol, which might affect results. The quantum chemical calculations are theoretical and may not fully capture all experimental nuances. Applications in real biological systems and potential interferences are not explored.
1：Experimental Design and Method Selection:
The study used steady-state and time-resolved spectroscopic techniques to analyze the photophysical properties of 2Me-DABT in various solvents. Theoretical models included the Lippert-Mataga equation for solvatochromism and quantum chemical calculations (DFT and TDDFT with B3LYP functional and 6-311++g(d,p) basis sets) to support experimental findings.
2：Sample Selection and Data Sources:
2Me-DABT was synthesized as per literature. Solvents were spectroscopic grade from Spectrochem India or S.D. Fine Chemicals, Mumbai. Double distilled water with conductivity <0.1 μS cm?1 was used. Mixed solvent properties (dielectric constant, refractive index, polarity function) were calculated using standard equations.
3：1 μS cm?1 was used. Mixed solvent properties (dielectric constant, refractive index, polarity function) were calculated using standard equations.
List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: Instruments included a JASCO UV-vis spectrophotometer (Model V630), a Hitachi spectrofluorimeter (Model F-4500), and an IBH time-correlated single-photon-counting (TCSPC) spectrometer with a 292 nm LED light source and PMT-based detection module (model TBX4). Materials included 2Me-DABT, various solvents, and reference compound DAPI.
4：4). Materials included 2Me-DABT, various solvents, and reference compound DAPI.
Experimental Procedures and Operational Workflow:
4. Experimental Procedures and Operational Workflow: Absorption and emission spectra were recorded at ambient temperature (25 ± 1 °C). Fluorescence quantum yields were estimated using DAPI as reference. Time-resolved measurements involved collecting emission transients at peak positions, analyzing decays with non-linear least square methods. Quantum chemical calculations optimized ground state structures and calculated vertical excitation energies using Gaussian 09 with CPCM for solvent effects.
5：Data Analysis Methods:
Data were analyzed using Lippert-Mataga equation for Stokes' shift, calculation of radiative and non-radiative decay rates from quantum yields and lifetimes, and statistical fitting of experimental data. Software included Gaussian 09 for quantum calculations and standard analysis tools for spectroscopic data.
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