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Which energetically favorable sustainable synthesis of 4-amino-8-azacoumarin ester or 4-hydroxy-3-cyano derivative based on new exact kinetic Arrhenius and DFT stimulation
Journal of the Iranian Chemical Society ( IF 2.2 ) Pub Date : 2019-12-21 , DOI: 10.1007/s13738-019-01838-5
Abdelfatah T. El-gendy , Amr A. Youssef , Sameh A. Rizk

This article proposed the theoretical model of Arrhenius equation of differential equation with the density functional theory (DFT) to realize the structural and electronic characteristics by converting chalcone 1 to azacoumarin 4 via 2-pyridone derivatives 2. Ultrasonic velocity, density and percentage deviation in concentration were measured by 7-aryl-5-arylidenyl-8-azacoumarin ester 4, 3-cyano derivative 5 or 8-azachromone 6 for various temperatures. They bear conjugated moieties that are to be intended and synthesized by a concise and facile approach using ultrasound strategy. A sustainable reaction is progressed, and an efficient and eco-safe approach occurred by promoting ultrasound organic synthesis to furnish the target 8-azacoumarin 4 in a good yield. Also, Arrhenius model and DFT can be confirmed by one of the reaction ways which is the most permanent appearance. All the synthesized heterocyclic compounds were characterized via Fourier transform infrared (FTIR) spectroscopy, mass spectra, proton nuclear magnetic resonance (1HNMR), carbon-13 (C13) nuclear magnetic resonance (13CNMR) and elemental analyses.

中文翻译:

基于新的精确动力学阿累尼乌斯和DFT刺激,在能量上有利于可持续合成4-氨基-8-氮杂香豆酸酯或4-羟基-3-氰基衍生物

本文利用密度泛函理论(DFT)提出了微分方程Arrhenius方程的理论模型,通过将查尔酮1经2-吡啶酮衍生物2转化为氮杂香豆素4来实现结构和电子特性。超声波速度,在浓度密度和百分比偏差被测量7-芳基-5- arylidenyl -8-氮杂香豆素酯4,3-氰基衍生物5或8 azachromone 6适用于各种温度。它们带有共轭部分,该共轭部分将通过使用超声波策略的简明而简便的方法进行合成。正在进行可持续的反应,通过促进超声有机合成以高产率提供目标8-氮杂香豆素4,出现了一种有效且生态安全的方法。另外,通过最持久的出现方式之一,可以确认Arrhenius模型和DFT。所有合成的杂环化合物均通过傅立叶变换红外(FTIR)光谱,质谱,质子核磁共振(1 HNMR),碳13(C13)核磁共振(13 CNMR)和元素分析进行​​表征。
更新日期:2019-12-21
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