A CuI‐functionalized poly[(methyl methacrylate)‐co‐maleimide] (CuI@[PMMA‐co‐MI]) nanocatalyst was prepared from in situ polymerization and functionalization of poly[(methyl methacrylate)‐co‐(maleic anhydride)] and well characterized using various techniques. From a computational viewpoint, we assessed two complexation models between copper nanoparticles and [PMMA‐co‐MI]. In this line, the metal–ligand interaction strength was also studied via density functional theory calculations and frontier molecular orbital analysis. Moreover, for presenting a quantitative description of the electronic features of immobilization of copper nanoparticles on polymeric support, the topological analysis of electron density and its Laplacian was performed through quantum theory of atoms in molecules. Finally, the catalytic activity of CuI@[PMMA‐co‐MI] as a heterogeneous nanocatalyst was successfully examined in the highly regioselective synthesis of 1,4‐disubstituted 1,2,3‐triazoles via click reaction.
A covalent hybrid of halloysite-poly(methyl methacrylate-co-maleic anhydride) was prepared and applied for the immobilization of Pd nanoparticles. The hybrid system, Pd@Hal-Gua-Poly, was then characterized via TEM, TGA, ICP, BET, FTIR and XRD and successfully used as a heterogeneous catalyst for promoting two main Pd-catalyzed reactions, i.e. hydrogenation of nitro-arenes and Suzuki coupling reaction under mild and eco-friendly conditions. The study of recyclability of the catalyst confirmed high recyclability and low Pd leaching
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