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Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions

Thumbnail
2019
4205.pdf (1.290Mb)
Authors
Suručić, Ljiljana T.
Nastasović, Aleksandra
Onjia, Antonije
Janjić, Goran
Rakić, Aleksandra
Article (Published version)
Metadata
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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.

Keywords:
sorption of metal ions / amino-functionalized copolymer / DFT modelling / coordination isomers / CSD
Source:
Journal of the Serbian Chemical Society, 2019, 84, 12, 1391-1404
Publisher:
  • Srpsko hemijsko društvo, Beograd
Funding / projects:
  • Electroconducting and redox-active polymers and oligomers: synthesis, structure, properties and applications (RS-172043)
  • Studies of enzyme interactions with toxic and pharmacologically active molecules (RS-172023)
  • Advanced technologies for monitoring and environmental protection from chemical pollutants and radiation burden (RS-43009)

DOI: 10.2298/JSC190125031S

ISSN: 0352-5139

WoS: 000506674800005

Scopus: 2-s2.0-85079543416
[ Google Scholar ]
3
1
URI
http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4208
Collections
  • Radovi istraživača / Researchers’ publications (TMF)
Institution/Community
Tehnološko-metalurški fakultet
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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