Synthesis and DFT studies of 1,2-disubstituted benzimidazoles using expeditious and magnetically recoverable CoFe2O4/Cu(OH)2 nanocomposite under solvent-free condition

Abstract This communication addresses a simple, speedy, strong and reusable cobalt ferrite magnetic nanocomposite [CoFe2O4/Cu(OH)2] as heterogeneous catalysts for the synthesis of biologically active 1,2-disubstituted benzimidazole derivatives using 1,2-phenylenediamine (1.0 mmol), aromaticaldehyde (2.0 mmol) and catalytic amount (5 mol%) of CoFe2O4/Cu(OH)2 magnetic nanocomposite are extremely imperative in organic and medicinal chemistry. The synthesized CoFe2O4/Cu(OH)2 magnetic nanocomposite characterized by powder X-ray diffraction (PXRD). The DFT Studies for the synthesized 1,2-disubstituted benzimidazoles derivatives have been carried out at DFT/B3LYP/6-311G* level of theory to predict the optimized molecular geometry and various molecular properties like HOMO–LUMO analysis, MEP mapping, global reactivity descriptors, dipole moment and thermodynamic parameters.