Solvent‐Free Synthesis of Glycoside Annulated 1,2,3‐Triazole Based Dihydropyrimidinones using Copper Ferrite Nanomaterials as Heterogeneous Catalyst and DFT Studies

In the present study, We have developed a facile and efficient method for the one‐pot five component synthesis of glycoside annulated 1,2,3‐triazole based dihydropyrimidinone derivatives using copper ferrite nanomaterials in the present work as heterogeneous catalyst. The quantum chemical investigations for the synthesized compounds have been carried out at the DFT/B3LYP/6‐31G(d) level of theory to predict the optimized geometry and different molecular properties. Frontier molecular orbitals, global reactivity descriptors, molecular electrostatic potential map, and thermodynamic parameters have also been reported at the same level of theory. One pot, five component synthesis of desired glycoside annulated 1,2,3‐triazole based dihydropyrimidinone derivatives has been reported using copper ferrite nanomaterials as recoverable heterogeneous catalyst. The present methodology efficiently accommodated a wide variety of electron‐donating or electron‐withdrawing groups. DFT calculations of all the final compounds were performed with DFT/B3LYP/6‐31 G(d) basis set to study molecular geometry and various molecular parameters which may prove helpful while exploring the new pharmacological activities of the synthesized compounds.