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Polymer-based, highly porous nanocomposites with functionalized ligands attached to the core structure are extremely efficient in the detection, removal and recovery of metals through the process of sorption. Quantum-chemical models could be helpful for sorption process analyses. The sorption of Cu(II) ions by amino-functionalized chelating macroporous copolymers poly(GMA- co -EGDMA)-amine and sorption selectivity of the subject copoly­mers, ethylenediamine (en), diethylenetriamine (dien) and triethyl­enetetramine (trien), were successfully modelled by quantum chemical calculations. Consi­dering the crystal structures from CSD and experimental conditions during the formation of metal complexes, the most frequent mononuclear complexes are those with the tetradentate teta ligand, while binuclear complexes are formed when the metal ion is in large excess. Although the en-copolymer was the most effective functionalized one, higher maximum sorption capacities ( Q max) were observed for the dien- and trien-copolymers, due to their abilities to form binuc­lear complexes. The enthalpy term has the greatest contribution to the total Gibbs energy change of reaction for the formation of mononuclear Cu(II) com­plexes (Δ G aq), while the solvation energy of the reaction has the greatest con­tribution in the formation of binuclear complexes. The results of the study indi­cate that small amines with the ability to form binuclear complex are the best choice for functionalization of the considered copolymer.

Design of amino-functionalized chelated macroporous copolymer [poly(GMA-EDGMA)] for the sorption of Cu (II) ions