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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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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 Science and Business Media LLC
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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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/3255
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IHTM

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