Abstract 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.

中文翻译：

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磁性阿昔洛韦-铜纳米颗粒：DFT 研究和应用作为绿色条件下胺 N-芳基化的高效、磁可分离和可回收催化剂

摘要 设计并成功合成了磁性负载的铜(I)-阿昔洛韦配合物。用理论方法研究了两种结构的铜(I)-阿昔洛韦配合物负载在磁性上的催化活性和稳定性。在作为绿色溶剂的深共熔溶剂 (DES) 中，将更活泼、更稳定的磁性负载铜 (I)-阿昔洛韦络合物用作 C-N 交叉偶联反应的催化剂。此外，这些纳米颗粒可以很容易地回收并重新用于新一轮的反应，而不会显着降低催化活性。