Solvent‐Free Synthesis of Glycoside Annulated 1,2,3‐Triazole Based Dihydropyrimidinones using Copper Ferrite Nanomaterials as Heterogeneous Catalyst and DFT Studies
Anjaneyulu Bendi, G. B. Dharma Rao, Nutan Sharma, Ravi Tomar, Lakhwinder Singh
Abstract
Abstract 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.
Topics & Concepts
NanomaterialsCopperCatalysisComputational chemistryReactivity (psychology)TriazoleAtomic orbitalMaterials scienceMoleculeMolecular orbitalDensity functional theoryChemistryCombinatorial chemistryChemical engineeringOrganic chemistryNanotechnologyEngineeringQuantum mechanicsPhysicsAlternative medicineElectronMedicinePathologyMulticomponent Synthesis of HeterocyclesSynthesis and Characterization of Heterocyclic CompoundsSynthesis and biological activity