CoFe2O4/Cu(OH)2 Nanocomposite: Expeditious and magnetically recoverable heterogeneous catalyst for the four component Biginelli/transesterification reaction and their DFT studies

Abstract

This communication addresses a straightforward, expeditious, robust, efficient and reusable cobalt ferrite magnetic nanocomposite [CoFe2O4/Cu(OH)2] as heterogeneous catalyst for the construction of biologically active 3,4-dihydro pyrimidin-2(1H)-one C5 esters (DHPMs), using classical Biginelli reaction followed by transesterification transformation and is an example of multicomponent reactions (MCRs) having significance in organic as well as medicinal chemistry. The synthesized CoFe2O4/Cu(OH)2 magnetic nanocomposite is characterized by TEM, N2 adsorption–desorption isotherm analysis, powder X-ray diffraction (XRD), VSM, and IR Spectroscopy. The quantum chemical investigations for synthesized DHPMs derivatives have been carried out at the DFT/B3LYP/6–311++G (d,p) level of theory to predict the optimized molecular geometry and various molecular properties. Frontier molecular orbitals, thermodynamic parameters, global reactivity descriptors, and molecular electrostatic potential map of all the synthesized DHPMs derivatives have also been reported at the same level of theory.

Keywords

• Multicomponent reaction
• Biginelli reaction
• Dihydropyrimidinones
• Transesterification
• CoFe2O4/Cu(OH)2 magnetic nanocomposite