Experimental and quantum chemical study on nano-copper immobilized on magnetic graphitic carbon nitride core shell particles; a reusable heterogeneous catalyst toward reduction of nitro arenes

Abstract

A new magnetic material, which named CuFe2O4@SiO2@g-C3N4/Cu with a core/shell morphology has been designed and synthesized. For the first time ever, the mixture of carbon and g-C3N4 layer was applied as an effective linker for immobilization of Cu metal on the catalyst. The physiochemical properties of the catalyst were identified by XRD, FT-IR, VSM, FE-SEM and TEM characterization techniques. The reduction of nitro compounds to the corresponding amines was investigated in the presence of NaBH4 at 55 °C in water. Quantum chemical study reveals that the addition of Cu atoms to the g-C3N4 layer induce a slight structural deformation via changing the bond lengths and bond orders, also the type of interaction of Cu atoms and nitrogen atoms of g-C3N4 is mainly electrostatic in nature. Induced pattern of charge distribution provided by Electrostatic Potential Map exhibits the attractive regions for electrophiles and nucleophiles interacting with this system.