研究目的
Synthesis and application of novel oxadiazole substituted quinazoline compounds to study their electronic distribution and fluorescent properties, and to compare experimental and computational photophysical properties.
研究成果
The synthesized oxadiazole-substituted quinazoline compounds exhibit good fluorescent properties and can be used as fluorescent brightening agents on polyester fabrics. Computational and experimental results are in close agreement, providing a method to predict properties before synthesis. Compounds with electron-withdrawing groups showed higher fluorescence quantum yields and better performance compared to commercial agents.
研究不足
The computational strategy used a simple and traditional approach, which may have implications for excited state optimizations. The study focused on DMF solvent and specific substituents, potentially limiting generalizability to other conditions or molecules.
1：Experimental Design and Method Selection:
The study involved synthesizing a series of oxadiazole-substituted quinazoline derivatives through multi-step chemical reactions, including esterification, reduction, cyclization, and condensation. Computational methods using DFT and TD-DFT with B3LYP functional and PCM solvation model were employed to optimize molecular structures and predict photophysical properties. UV-Vis and fluorescence spectroscopy were used for experimental characterization.
2：Sample Selection and Data Sources:
Compounds 6a-6g were synthesized from starting materials like 3-nitrophtallic acid and various substituted carboxylic acids. Solutions were prepared in DMF at concentrations of 1x10^-6 mol L^-1 for spectroscopic measurements.
3：List of Experimental Equipment and Materials:
Equipment includes Spectronic Genesys 2 UV-Visible spectrophotometer, Varian Cary Eclipse fluorescence spectrophotometer, Perkin-Elmer Spectrum 100 FT-IR Spectrometer, VXR 300 MHz NMR spectrometer, Finnigan mass spectrometer, Rossari Labtech Flexi Dyer dyeing machine, and CE-7000A Gretag-Macbeth reflectance spectrophotometer. Materials include commercial reagents and solvents from S. D. Fine Chemicals Pvt. Ltd., phosphorus oxychloride, hydrazine hydrate, and various acids.
4：Experimental Procedures and Operational Workflow:
Synthesis involved specific steps for each intermediate and final compound, with reactions carried out under reflux, vacuum distillation, and neutralization. Spectroscopic measurements were performed at room temperature. Dyeing of polyester fabric was done using high-temperature high-pressure method.
5：Data Analysis Methods:
Data were analyzed using Gaussian 09 program for computational studies, and comparative method for fluorescence quantum yield calculations with anthracene as standard. Statistical analysis included calculation of gradients and deviations.
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FT-IR Spectrometer
Perkin-Elmer Spectrum 100
Perkin-Elmer
Recording FT-IR spectra of synthesized compounds.
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UV-Visible spectrophotometer
Spectronic Genesys 2
Spectronic
Recording absorption spectra of dyes in DMF solvent.
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Fluorescence spectrophotometer
Varian Cary Eclipse
Varian
Recording emission spectra of compounds in DMF solvent.
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NMR spectrometer
VXR 300 MHz
Varian
Recording 1H NMR spectra in deuterated DMSO.
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Mass spectrometer
Finnigan
Finnigan
Recording mass spectra by Electro Ionisation (EI) technique.
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Dyeing machine
Rossari Labtech Flexi Dyer
Rossari Labtech
Dyeing polyester fabric using high-temperature high-pressure method.
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Reflectance spectrophotometer
CE-7000A
Gretag-Macbeth
Recording colorimetric parameters of whitened polyester fabrics.
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Computational software
Gaussian 09
Gaussian
Performing DFT and TD-DFT computations for molecular optimization and photophysical property prediction.
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