Show simple item record

dc.creatorSuručić, Ljiljana T.
dc.creatorNastasović, Aleksandra
dc.creatorOnjia, Antonije E.
dc.creatorJanjić, Goran
dc.creatorRakić, Aleksandra A.
dc.date.accessioned2020-04-13T10:21:24Z
dc.date.available2020-04-13T10:21:24Z
dc.date.issued2019
dc.identifier.issn0352-5139
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/3473
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 (Qmax) 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 (ΔGaq), 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.sr
dc.language.isoensr
dc.publisherSerbian Chemical Societysr
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172043/RS//sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172023/RS//sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/43009/RS//sr
dc.rightsopenAccesssr
dc.sourceJournal of the Serbian Chemical Societysr
dc.subjectSorption of metal ionssr
dc.subjectAmino-functionalized copolymersr
dc.subjectDFT modellingsr
dc.subjectCoordination isomerssr
dc.subjectCSDsr
dc.titleDesign of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ionssr
dc.typearticlesr
dc.rights.licenseBY-NC-NDsr
dcterms.abstractСуручић, Љиљана Т.; Ракић, Aлександра A.; Јањић, Горан В.; Оњиа, Aнтоније Е.; Настасовић, Aлександра Б.;
dc.citation.volume84
dc.citation.issue12
dc.citation.spage1391
dc.citation.epage1404
dc.citation.rankM23~
dc.identifier.doi10.2298/JSC190125031S
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/16295/1. 0352-51391900031S.pdf
dc.identifier.scopus2-s2.0-85079543416
dc.identifier.wos000506674800005
dc.type.versionpublishedVersionsr


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record