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dc.creatorSuručić, Ljiljana T.
dc.creatorJanjić, Goran
dc.creatorRakić, Aleksandra
dc.creatorNastasović, Aleksandra
dc.creatorPopović, Aleksandar R.
dc.creatorMilčić, Miloš
dc.creatorOnjia, Antonije E.
dc.date.accessioned2019-12-18T07:48:35Z
dc.date.available2019-12-18T07:48:35Z
dc.date.issued2019
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/3255
dc.description.abstractWith regard to the harmful effects of heavy metals on human health and the environment, the demand for synthesis and investigation of macromolecules with large capacity of harmful substances sorption is ever greater. Quantum-chemical methods may be applied in structural modeling, prediction, and characterization of such molecules and reactions. Sorption of metal ions (Cu2+, Cd2+, Co2+, and Ni2+) to triethylenetetramine-functionalized copolymer poly(GMA-co-EGDMA)-teta was successfully modeled by quantum chemical calculations, at the B3LYP//6–311++G**/lanl2dz level. Optimized structures of metal complexes were used for calculation of real binding energy of metal ion within the complex (ΔEr). Solvent and hydrolyzation effects were essential for obtaining the objective values. Solvent effect was included in ΔEr by using the total solvation energy for reaction of formation of tetaOH complex (ΔEs1, the first approach) or by using dehydration energy of free metal ion (ΔEs2, the second approach). Experimental results were confirmed in our theoretical analyses (using the second approach).en
dc.publisherSpringeren
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172023/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/43009/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172043/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Modelingen
dc.subjectMacroporous copolymer
dc.subjectSorption
dc.subjectSorption Quantum-chemical modeling
dc.titleTheoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solutionen
dc.typearticleen
dc.rights.licenseARR
dcterms.abstractОњиа, Aнтоније; Јањић, Горан; Настасовић, Aлександра; Суручић, Љиљана; Ракић, Aлександра; Поповић, Aлександар; Милчић, Милош;
dc.citation.volume25
dc.citation.issue6
dc.citation.spage177
dc.citation.rankM23~
dc.identifier.doi10.1007/s00894-019-4053-0
dc.identifier.scopus2-s2.0-85066501281
dc.identifier.wos000470174000001
dc.type.versionpublishedVersion


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Приказ основних података о документу