Nano‐Fe3O4@Cellulose‐NH2‐CuI as a novel magnetically separable composite was prepared and fully characterized using various techniques including Fourier transform infrared, X‐ray photoelectron and energy‐dispersive X‐ray spectroscopies, X‐ray diffraction, field‐emission scanning and transmission electron microscopies, thermogravimetric analysis and vibrating sample magnetometry. To obtain an appropriate structure and also to describe to some extent the different kinds of metal–ligand interactions present in the nano‐Fe3O4@Cellulose‐NH2‐CuI composite, covalent and electrostatic interactions, density functional theory model chemistry and quantum theory of atoms in molecules method were employed, respectively. This cellulose‐based heterogeneous catalyst can effectively promote the one‐pot three‐component reaction of a variety of terminal alkynes bearing substituted phenyls or propargylic alcohol together with substituted benzyl halides and sodium azide, so‐called click reaction, in water to afford the corresponding 1,4‐disubstituted 1,2,3‐triazoles with improved yields and regioselectivity. The magnetic catalyst was conventionally recovered using an external magnet and reused in at least four successive runs under the optimal reaction conditions, without appreciable loss of its activity.

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A magnetically retrievable catalytic system involving Ag(I) dithiocarbamate supported on functionalized cellulose was prepared. The structure of this hybrid nano-composite was characterized by various techniques. In addition, to describe the metal-ligand interactions present in the nano-composite, covalent and electrostatic interactions, density functional theory model and quantum theory of atoms in molecule method were employed. The resultant nano-composite exhibits remarkable catalytic efficacy in the synthesis of 2-amino-6-(2-oxo-2H-chromen-3-yl)-4-phenylnicotinonitriles from the reaction of 3-acetylcoumarin, aromatic aldehydes, and malononitrile. Its recoverability and reusability for this catalyst was examined in several runs, which showed no appreciable loss after five runs. The facile accessibility to the starting materials, and conducting the reactions in the eco-friendly and cost-effective conditions are the other merits of such new catalyst. Ambient reaction conditions, wide substrate scope, and facile accessibility to the starting materials, are some of the other outstanding features of this protocol that make it economic and sustainable.

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