研究目的
To synthesize and characterize photostable coumarin-containing azo dyes with multifunctional properties, including UV protection and antimicrobial activity, and to correlate experimental findings with computational methods using Density Functional Theory.
研究成果
Five coumarin azo dyes were successfully synthesized and applied to polyester and nylon fabrics, exhibiting excellent multifunctional properties including high UPF ratings and antimicrobial activity. Dye 3a with -NO2 group showed the best performance. DFT computations confirmed correlations between electrophilicity index and light fastness/UPF, and between HOMO-LUMO gap and antimicrobial activity, validating the experimental results.
研究不足
The study is limited to specific coumarin azo dyes with thiophene bridge; other dye structures were not explored. The fabrics used are only polyester and nylon; other textile materials were not tested. Computational methods rely on DFT with B3LYP functional, which may not capture all electronic effects accurately. Antimicrobial tests were conducted only on S. aureus and K. pneumoniae; broader microbial spectrum was not assessed.
1：Experimental Design and Method Selection:
Synthesis of five coumarin azo dyes via diazotization and coupling reactions, confirmed by FT-IR, NMR, and CHN analysis. Application on polyester and nylon fabrics. Evaluation of multifunctional properties using standard test methods. Computational studies using DFT for geometry optimization and global reactivity descriptors.
2：Sample Selection and Data Sources:
Substituted anilines (p-toluidine, p-cyanoaniline, p-chloroaniline, p-nitroaniline, p-methoxyaniline) and coupler 2-amino-4-(7-diethylamino)-2-oxo-2H-chromen-3-yl) thiophene-3-carbonitrile. Nylon and polyester fabrics purchased from local manufacturer.
3：List of Experimental Equipment and Materials:
Perkin Elmer spectrophotometer, Thin layer chromatography (TLC) plates (60 F254, Merck), Sunder Industrial Product melting point instrument, Fourier Transform IR (FT-IR) instrument, Agilent 400 MHz, 500 MHz, and 800 MHz Bruker NMR instrument, Shimadzu Labsolution mass analyzer, Spectrascan 5100+ instrument, light fastness chamber, lauder-o-meter, sublimation plates fastness analyzer, agar well diffusion setup, Gaussian 09 program, Gauss View 5.0. Chemicals from Spectrochem chemicals Ltd.
4：Chemicals from Spectrochem chemicals Ltd. Experimental Procedures and Operational Workflow:
4. Experimental Procedures and Operational Workflow: Diazotization of anilines, coupling with coupler, purification by recrystallization. Dyeing of fabrics at specific temperatures and pH, followed by washing and drying. Color assessment, fastness tests (light, washing, sublimation), UPF measurement, antimicrobial activity tests (well diffusion and AATCC 100). Computational optimization and descriptor calculation using DFT/B3LYP/6-311++G(d,p).
5：0). Computational optimization and descriptor calculation using DFT/B3LYP/6-311++G(d,p). Data Analysis Methods:
5. Data Analysis Methods: UV-visible spectra analysis, K/S calculation, fastness rating comparison, UPF rating classification, antimicrobial activity quantification, statistical correlation of experimental and computational data.
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NMR instrument
400 MHz, 500 MHz, 800 MHz
Bruker
Recording 1H NMR and 13C NMR spectra
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Mass analyzer
Labsolution
Shimadzu
Analyzing mass of dyes
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Perkin Elmer spectrophotometer
Perkin Elmer
Recording UV-visible spectra of dyes
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Thin layer chromatography plates
60 F254
Merck
Examining reaction progress
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Melting point instrument
Sunder Industrial Product
Noting melting points
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Fourier Transform IR instrument
Recording IR bands
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Spectrascan instrument
5100+
Assessment of color on dyed fabric
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Light fastness chamber
Exposing dyed fabric to Xenon arc lamp
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Lauder-o-meter
Washing dyed samples
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Sublimation plates fastness analyzer
Testing sublimation fastness
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Gaussian program
09
Quantum chemical computations
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Gauss View
5.0
Visualizing computational outcomes
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