研究目的
To characterize the molecular structures and excited state properties of commercially viable photostable anthraquinone blue dyes for hydrophobic fibers, specifically PET, to understand their photostability mechanisms and aid in future dye design.
研究成果
The two blue dyes are structural isomers with 1,5- and 1,8-dihydroxyanthraquinone bases, capable of intramolecular proton transfer for photostability. DFT modelling accurately predicted structures and properties, showing that the 1,5-isomer has lower excited state oxidation potential and can act as an energy quencher. This aids in designing lightfast dyes with combined colorant and stabilizer functions.
研究不足
The study is limited to two specific isomeric dyes, and findings may not generalize to other dye structures. Experimental conditions (e.g., solvent use, temperature) could affect results, and modelling approximations in DFT may introduce errors.
1：Experimental Design and Method Selection:
The study used a combination of experimental techniques (HR-MS, NMR, X-ray crystallography, UV-Vis and fluorescence spectroscopy) and DFT-based molecular modelling to characterize two isomeric blue dyes. The rationale was to determine molecular structures and excited state properties to explain photostability.
2：Sample Selection and Data Sources:
A commercial blue dye powder was isolated and purified using DMF, water, and silica gel chromatography. The samples were dyes 1 and 2, structural isomers derived from anthraquinone.
3：List of Experimental Equipment and Materials:
Equipment included a Thermo Fisher Scientific Exactive Plus MS for HR-MS, Bruker AVANCE 500 MHz Spectrometer for NMR, Agilent Technologies Cary 300 UV-Vis spectrophotometer, Horiba Jobin Yvon Fluorolog FL3-11 for fluorescence, and Bruker-Nonius X8 Apex2 diffractometer for X-ray crystallography. Materials included dimethylformamide (DMF), dichloromethane (DCM), silica gel 60, acetonitrile, and other solvents.
4：Experimental Procedures and Operational Workflow:
Dye purification involved stirring with DMF, filtration, precipitation with water, and column chromatography. MS and NMR analyses were performed with specified parameters. UV-Vis and fluorescence spectra were recorded in acetonitrile solutions. X-ray crystallography involved crystal growth and data collection at 110 K. Molecular modelling used Gaussian 09 with B3LYP functional and DGDZVP basis set for DFT and TD-DFT calculations.
5：Data Analysis Methods:
Data were analyzed using software such as Bruker SAINT for X-ray integration, Topspin for NMR, and Gaussian 09 for quantum calculations. Statistical methods included comparison of experimental and calculated structures and energies.
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