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dc.creatorSuručić, Ljiljana T.
dc.creatorNastasović, Aleksandra
dc.creatorOnjia, Antonije
dc.creatorJanjić, Goran
dc.creatorRakić, Aleksandra
dc.date.accessioned2021-03-10T14:04:08Z
dc.date.available2021-03-10T14:04:08Z
dc.date.issued2019
dc.identifier.issn0352-5139
dc.identifier.urihttp://TechnoRep.tmf.bg.ac.rs/handle/123456789/4208
dc.description.abstractPolymer-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 (Delta 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.en
dc.publisherSrpsko hemijsko društvo, Beograd
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172043/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172023/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/43009/RS//
dc.rightsopenAccess
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.sourceJournal of the Serbian Chemical Society
dc.subjectsorption of metal ionsen
dc.subjectamino-functionalized copolymeren
dc.subjectDFT modellingen
dc.subjectcoordination isomersen
dc.subjectCSDen
dc.titleDesign of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ionsen
dc.typearticle
dc.rights.licenseBY-NC-ND
dc.citation.epage1404
dc.citation.issue12
dc.citation.other84(12): 1391-1404
dc.citation.rankM23
dc.citation.spage1391
dc.citation.volume84
dc.identifier.doi10.2298/JSC190125031S
dc.identifier.fulltexthttp://TechnoRep.tmf.bg.ac.rs/bitstream/id/1902/4205.pdf
dc.identifier.scopus2-s2.0-85079543416
dc.identifier.wos000506674800005
dc.type.versionpublishedVersion


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