TY  - JOUR
AU  - Suručić, Ljiljana
AU  - Janjić, Goran V.
AU  - Rakić, Aleksandra A.
AU  - Nastasović, Aleksandra B.
AU  - Popović, Aleksandar R.
AU  - Milčić, Miloš K.
AU  - Onjia, Antonije
PY  - 2019
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5059
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 quantumchemical 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 inΔEr 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-Verlag GmbH
T2  - Journal of Molecular Modeling
T1  - Theoretical Modeling of Sorption of Metal Ions on Amino-Functionalized Macroporous Copolymer in Aqueous Solution
VL  - 25
SP  - 177
DO  - 10.1007/s00894-019-4053-0
ER  - 

@article{
author = "Suručić, Ljiljana and Janjić, Goran V. and Rakić, Aleksandra A. and Nastasović, Aleksandra B. and Popović, Aleksandar R. and Milčić, Miloš K. 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 quantumchemical 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 inΔEr 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-Verlag GmbH",
journal = "Journal of Molecular Modeling",
title = "Theoretical Modeling of Sorption of Metal Ions on Amino-Functionalized Macroporous Copolymer in Aqueous Solution",
volume = "25",
pages = "177",
doi = "10.1007/s00894-019-4053-0"
}

Suručić, L., Janjić, G. V., Rakić, A. A., Nastasović, A. B., Popović, A. R., Milčić, M. K.,& Onjia, A.. (2019). Theoretical Modeling of Sorption of Metal Ions on Amino-Functionalized Macroporous Copolymer in Aqueous Solution. in Journal of Molecular Modeling
Springer-Verlag GmbH., 25, 177.
https://doi.org/10.1007/s00894-019-4053-0

Suručić L, Janjić GV, Rakić AA, Nastasović AB, Popović AR, Milčić MK, Onjia A. Theoretical Modeling of Sorption of Metal Ions on Amino-Functionalized Macroporous Copolymer in Aqueous Solution. in Journal of Molecular Modeling. 2019;25:177.
doi:10.1007/s00894-019-4053-0 .

Suručić, Ljiljana, Janjić, Goran V., Rakić, Aleksandra A., Nastasović, Aleksandra B., Popović, Aleksandar R., Milčić, Miloš K., Onjia, Antonije, "Theoretical Modeling of Sorption of Metal Ions on Amino-Functionalized Macroporous Copolymer in Aqueous Solution" in Journal of Molecular Modeling, 25 (2019):177,
https://doi.org/10.1007/s00894-019-4053-0 . .