Magnetic acyclovir-copper nanoparticle: DFT study and application as an efficient, magnetically separable and recyclable catalyst for N-arylation of amines under green condition

A copper(I)‐acyclovir complex supported on magnetic was designed and successfully synthesized. Catalytic activity and stability of two structures of copper(I)‐acyclovir complex supported on magnetic were investigated by the theoretical method. The more active and stable copper(I)‐acyclovir complex supported on magnetic was applied as a catalyst for C–N cross‐coupling reaction with high yield in a deep eutectic solvent (DES) as a green solvent. Also, these nanoparticles could be easily recovered and reused for new rounds of reaction without any considerable loss in catalytic activity.