Synthesis, Structural Analysis and Comparison with Theoretical Calculations of Heterocyclic Disperse Diazo Dyes

Abstract

The interest in azo dyes is increasing in the textile and dye industry. Along with this interest, in addition to experimental studies, quantum mechanical calculations have recently been frequently encountered in the literature. In the content of the study, first of all, three azo dyes were synthesized. Then, the characteristic properties of the compounds were determined experimentally using FT-IR and 1H-NMR spectroscopies. Then, the compounds were optimized in the B3LYP/6-311+(d,p) basis set using density functional theory with the Gaussian16 program. Theoretically, FT-IR and 1H-NMR values were calculated. It was observed that the experimental and theoretical results were compatible. In addition, the electronic properties of the azo dyes were investigated.

Keywords

• Azo dye
• Spektral analysis
• Density Functional Theory

Heterosiklik Dispers Diazo Boyalarının Sentezi, Yapısal Analizi ve Teorik Hesaplamalarla Karşılaştırılması

Abstract

Azo boyar maddelere olan ilgi tekstil ve boya endüstrisinde giderek artmaktadır. Bu ilgiyle beraber, deneysel çalışmalara ek olarak kuantum mekaniksel hesaplamalara da son zamanlarda literatürde sıklıkla rastlanmaktadır. Çalışmanın içeriğinde öncelikle üç adet azo boyar madde sentezlenmiştir. Devamında bileşiklerin karakteristik özellikleri önce FT-IR ve 1H-NMR spektroskopileri kullanılarak deneysel olarak belirlenmiştir. Sonra Gaussian16 programıyla yoğunluk fonksiyonel teorisi kullanılarak bileşikler B3LYP/6-311G(d,p) baz setinde optimize edilmiştir. Teorik olarak, FT-IR ve 1H-NMR değerleri hesaplanmıştır. Deneysel ve teorik sonuçların uyumlu olduğu gözlenmiştir. Bunlara ilave olarak, azo boyar maddelerin electronik özellikleri incelenmiştir.

Keywords

• Azo boyarmadde
• Yapı analizi
• Yoğunluk Fonksiyonel Teorisi

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