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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
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 (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).

Keywords:
Macroporous copolymer / Sorption / Quantum-chemical modeling
Source:
Journal of Molecular Modeling, 2019, 25, 6
Publisher:
  • Springer, New York
Funding / projects:
  • Ministry of Education, Science and Technological Development of the Republic of Serbia
  • 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

PubMed: 31161265

WoS: 000470174000001

Scopus: 2-s2.0-85066501281
[ Google Scholar ]
1
1
URI
http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4217
Collections
  • Radovi istraživača / Researchers’ publications (TMF)
Institution/Community
Tehnološko-metalurški fakultet
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
UR  - conv_5870
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",
url = "conv_5870"
}
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
conv_5870
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
conv_5870 .
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 .,
conv_5870 .

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