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

Abstract

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.