One-pot Multicomponent Synthesis, Spectroscopy, Crystal Structures and Theoretical Calculations of 3-Cyano-4-(4-hydroxy-3-methoxyphenyl)-6-phenyl-2(1H)-pyridinone and 3-Cyano-4-chlorophenyl-6-(4-tolyl)-2(1H)-pyridinone

Pyridinone derivatives are of great interest in medicinal chemistry where they were found to be potent to various diseases. Their metal complexes added more value to their applications. Here, we have synthesized two 2-pyridinone derivatives (3-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-phenyl-2(1H)-pyridinone and 3-cyano-4-chlorophenyl-6-(4-tolyl)-2(1H)-pyridinone) using one-pot multicomponent system. They were well characterized using spectroscopic techniques like nuclear magnetic resonance (NMR-1H & 13C), Fourier transform infrared (FT-IR) and UV/Vis spectroscopy. The final structures were determined using single-crystal X-ray diffraction technique which helps us to determine their geometries. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) with suitable basis-sets of calculations have correctly simulated these spectroscopic parameters. The intramolecular charge transfer (ICT) of both substrates has been discussed using natural bond orbital (NBO) technique. Molecular electrostatic potential (MEP) surfaces showed their reactive locations for intermolecular charge transfer. Compared to p-nitroaniline (pNA), both substrates were shown to have substantial molecular hyperpolarizability.