Rakić, Aleksandra

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orcid::0000-0003-1489-6373
  • Rakić, Aleksandra (3)
Projects

Author's Bibliography

Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite

Suručić, Ljiljana T.; Nastasović, Aleksandra; Rakić, Aleksandra; Onjia, Antonije; Popović, Aleksandar R.; Janjić, Goran

(5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019, 2019)

TY  - JOUR
AU  - Suručić, Ljiljana T.
AU  - Nastasović, Aleksandra
AU  - Rakić, Aleksandra
AU  - Onjia, Antonije
AU  - Popović, Aleksandar R.
AU  - Janjić, Goran
PY  - 2019
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4197
PB  - 5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019
T2  - Proceedings of the World Congress on Mechanical, Chemical, and Material Engineering
T1  - Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite
DO  - 10.11159/iccpe19.125
ER  - 
@article{
author = "Suručić, Ljiljana T. and Nastasović, Aleksandra and Rakić, Aleksandra and Onjia, Antonije and Popović, Aleksandar R. and Janjić, Goran",
year = "2019",
publisher = "5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019",
journal = "Proceedings of the World Congress on Mechanical, Chemical, and Material Engineering",
title = "Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite",
doi = "10.11159/iccpe19.125"
}
Suručić, L. T., Nastasović, A., Rakić, A., Onjia, A., Popović, A. R.,& Janjić, G.. (2019). Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite. in Proceedings of the World Congress on Mechanical, Chemical, and Material Engineering
5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019..
https://doi.org/10.11159/iccpe19.125
Suručić LT, Nastasović A, Rakić A, Onjia A, Popović AR, Janjić G. Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite. in Proceedings of the World Congress on Mechanical, Chemical, and Material Engineering. 2019;.
doi:10.11159/iccpe19.125 .
Suručić, Ljiljana T., Nastasović, Aleksandra, Rakić, Aleksandra, Onjia, Antonije, Popović, Aleksandar R., Janjić, Goran, "Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite" in Proceedings of the World Congress on Mechanical, Chemical, and Material Engineering (2019),
https://doi.org/10.11159/iccpe19.125 . .
1

Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution

Suručić, Ljiljana T.; Janjić, Goran; Rakić, Aleksandra; Nastasović, Aleksandra; Popović, Aleksandar R.; Milčić, Miloš; Onjia, Antonije

(Springer, New York, 2019)

TY  - JOUR
AU  - Suručić, Ljiljana T.
AU  - Janjić, Goran
AU  - Rakić, Aleksandra
AU  - Nastasović, Aleksandra
AU  - Popović, Aleksandar R.
AU  - Milčić, Miloš
AU  - Onjia, Antonije
PY  - 2019
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4217
AB  - With 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 (Er). Solvent and hydrolyzation effects were essential for obtaining the objective values. Solvent effect was included in Er by using the total solvation energy for reaction of formation of tetaOH complex (Es1, the first approach) or by using dehydration energy of free metal ion (Es2, the second approach). Experimental results were confirmed in our theoretical analyses (using the second approach).
PB  - Springer, New York
T2  - Journal of Molecular Modeling
T1  - Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution
IS  - 6
VL  - 25
DO  - 10.1007/s00894-019-4053-0
ER  - 
@article{
author = "Suručić, Ljiljana T. and Janjić, Goran and Rakić, Aleksandra and Nastasović, Aleksandra and Popović, Aleksandar R. and Milčić, Miloš and Onjia, Antonije",
year = "2019",
abstract = "With 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 (Er). Solvent and hydrolyzation effects were essential for obtaining the objective values. Solvent effect was included in Er by using the total solvation energy for reaction of formation of tetaOH complex (Es1, the first approach) or by using dehydration energy of free metal ion (Es2, the second approach). Experimental results were confirmed in our theoretical analyses (using the second approach).",
publisher = "Springer, New York",
journal = "Journal of Molecular Modeling",
title = "Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution",
number = "6",
volume = "25",
doi = "10.1007/s00894-019-4053-0"
}
Suručić, L. T., Janjić, G., Rakić, A., Nastasović, A., Popović, A. R., Milčić, M.,& Onjia, A.. (2019). Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution. in Journal of Molecular Modeling
Springer, New York., 25(6).
https://doi.org/10.1007/s00894-019-4053-0
Suručić LT, Janjić G, Rakić A, Nastasović A, Popović AR, Milčić M, Onjia A. Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution. in Journal of Molecular Modeling. 2019;25(6).
doi:10.1007/s00894-019-4053-0 .
Suručić, Ljiljana T., Janjić, Goran, Rakić, Aleksandra, Nastasović, Aleksandra, Popović, Aleksandar R., Milčić, Miloš, Onjia, Antonije, "Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution" in Journal of Molecular Modeling, 25, no. 6 (2019),
https://doi.org/10.1007/s00894-019-4053-0 . .
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Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions

Suručić, Ljiljana T.; Nastasović, Aleksandra; Onjia, Antonije; Janjić, Goran; Rakić, Aleksandra

(Srpsko hemijsko društvo, Beograd, 2019)

TY  - JOUR
AU  - Suručić, Ljiljana T.
AU  - Nastasović, Aleksandra
AU  - Onjia, Antonije
AU  - Janjić, Goran
AU  - Rakić, Aleksandra
PY  - 2019
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4208
AB  - 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 (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.
PB  - Srpsko hemijsko društvo, Beograd
T2  - Journal of the Serbian Chemical Society
T1  - Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions
EP  - 1404
IS  - 12
SP  - 1391
VL  - 84
DO  - 10.2298/JSC190125031S
ER  - 
@article{
author = "Suručić, Ljiljana T. and Nastasović, Aleksandra and Onjia, Antonije and Janjić, Goran and Rakić, Aleksandra",
year = "2019",
abstract = "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 (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.",
publisher = "Srpsko hemijsko društvo, Beograd",
journal = "Journal of the Serbian Chemical Society",
title = "Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions",
pages = "1404-1391",
number = "12",
volume = "84",
doi = "10.2298/JSC190125031S"
}
Suručić, L. T., Nastasović, A., Onjia, A., Janjić, G.,& Rakić, A.. (2019). Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions. in Journal of the Serbian Chemical Society
Srpsko hemijsko društvo, Beograd., 84(12), 1391-1404.
https://doi.org/10.2298/JSC190125031S
Suručić LT, Nastasović A, Onjia A, Janjić G, Rakić A. Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions. in Journal of the Serbian Chemical Society. 2019;84(12):1391-1404.
doi:10.2298/JSC190125031S .
Suručić, Ljiljana T., Nastasović, Aleksandra, Onjia, Antonije, Janjić, Goran, Rakić, Aleksandra, "Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions" in Journal of the Serbian Chemical Society, 84, no. 12 (2019):1391-1404,
https://doi.org/10.2298/JSC190125031S . .
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