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

Authorized Users Only
2019
Authors
Suručić, Ljiljana T.
Janjić, Goran
Rakić, Aleksandra
Nastasović, Aleksandra
Popović, Aleksandar R.
Milčić, Miloš
Onjia, Antonije E.
Article (Published version)
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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 (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 approac...h). Experimental results were confirmed in our theoretical analyses (using the second approach).

Keywords:
Macroporous copolymer / Sorption / Sorption Quantum-chemical modeling
Source:
Journal of Molecular Modeling, 2019, 25, 6, 177-
Publisher:
  • Springer
Funding / projects:
  • Studies of enzyme interactions with toxic and pharmacologically active molecules (RS-172023)
  • The study of physicochemical and biochemical processes in living environment that have impacts on pollution and the investigation of possibilities for minimizing the consequences (RS-172001)
  • Advanced technologies for monitoring and environmental protection from chemical pollutants and radiation burden (RS-43009)
  • Electroconducting and redox-active polymers and oligomers: synthesis, structure, properties and applications (RS-172043)

DOI: 10.1007/s00894-019-4053-0

ISSN: 1610-2940; 0948-5023

WoS: 000470174000001

Scopus: 2-s2.0-85066501281
[ Google Scholar ]
2
1
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/3255
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
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 E.
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3255
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 (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).
PB  - Springer
T2  - Journal of Molecular Modeling
T1  - Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution
VL  - 25
IS  - 6
SP  - 177
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 E.",
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 (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).",
publisher = "Springer",
journal = "Journal of Molecular Modeling",
title = "Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution",
volume = "25",
number = "6",
pages = "177",
doi = "10.1007/s00894-019-4053-0"
}
Suručić, L. T., Janjić, G., Rakić, A., Nastasović, A., Popović, A. R., Milčić, M.,& Onjia, A. E.. (2019). Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution. in Journal of Molecular Modeling
Springer., 25(6), 177.
https://doi.org/10.1007/s00894-019-4053-0
Suručić LT, Janjić G, Rakić A, Nastasović A, Popović AR, Milčić M, Onjia AE. Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution. in Journal of Molecular Modeling. 2019;25(6):177.
doi:10.1007/s00894-019-4053-0 .
Suručić, Ljiljana T., Janjić, Goran, Rakić, Aleksandra, Nastasović, Aleksandra, Popović, Aleksandar R., Milčić, Miloš, Onjia, Antonije E., "Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution" in Journal of Molecular Modeling, 25, no. 6 (2019):177,
https://doi.org/10.1007/s00894-019-4053-0 . .

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