Introduction: In continuation of our interest in 2-amino-3-cyano-4.6-diarylpyridines reactions in various fields of organic chemistry which were previously used for the synthesis of many heterocyclic compounds and where dyes generally have many applications especially when benzene or anthraquinone azo dyes are replaced with heterocyclic azo dyes so new derivatives of heterocyclic azo dyes derived from 2-amino-3-cyano- 4.6-diarylpyridines were prepared.

Materials and Methods: The IR spectra (KBr), NMR, elemental microanalyses and mass spectra, were performed at different faculties of science in Egypt. Absorption spectra were recorded on Unicam SP 750 in DMF and acetone using 1x 10^-5 mol l^-1 of dye concentration. Optimization was performed using density functional theory (DFT) and time dependent-DFT by applying Becke’s three-parameter hybrid exchange functional with Lee– Yang–Parr gradient-corrected correlation (B3LYP functional). The chemical reagents used in the synthesis were purchased from Fluka, Sigma and Aldrich.

Results and Discussion: The structure of the preparing Heterocyclic azo dyes is proven using spectroscopic tools and elemental analysis, and investigation of its absorption spectra indicate the effect of both solvent and substituent on absorption maximum. DFT calculations were performed on some of the selected dyes.

Conclusion: Structures of newly synthesized heterocyclic azo dyes were confirmed using elemental analysis, IR, ¹H-NMR, ¹³C-NMR and mass spectral data. DFT theory was used in explaining the electronic properties of some selected dyes, where the energy gap can help in understanding the reactivity behaviour and stability of these compounds. Absorption spectra indicate the effect of both solvent and substituent on absorption maximum.

简介：继续我们对有机化学各个领域中 2-氨基-3-氰基-4.6-二芳基吡啶反应的兴趣，这些反应以前用于合成许多杂环化合物，并且染料通常有许多应用，尤其是苯或蒽醌偶氮时染料被杂环偶氮染料取代，因此制备了衍生自 2-氨基-3-氰基-4.6-二芳基吡啶的杂环偶氮染料的新衍生物。

材料和方法：红外光谱 (KBr)、核磁共振、元素微量分析和质谱在埃及的不同科学学院进行。使用 1x 10 ^-5 mol l ^-1染料浓度在 Unicam SP 750 上记录在 DMF 和丙酮中的吸收光谱。使用密度泛函理论 (DFT) 和时间相关 DFT 进行优化，通过应用 Becke 的三参数混合交换泛函与 Lee-Yang-Parr 梯度校正相关性（B3LYP 泛函）。合成中使用的化学试剂购自 Fluka、Sigma 和 Aldrich。

结果与讨论： 制备的杂环偶氮染料的结构通过光谱工具和元素分析得到证实，其吸收光谱的研究表明溶剂和取代基对吸收最大值的影响。对一些选定的染料进行了 DFT 计算。

结论：使用元素分析、IR、¹ H-NMR、¹³ C-NMR 和质谱数据证实了新合成的杂环偶氮染料的结构。DFT 理论用于解释某些选定染料的电子特性，其中能隙有助于理解这些化合物的反应行为和稳定性。吸收光谱表明溶剂和取代基对吸收最大值的影响。