Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution
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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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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 modelingSource:
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
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IHTMTY - 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 . .