Theoretical Modeling of Sorption of Metal Ions on Amino-Functionalized Macroporous Copolymer in Aqueous Solution
Само за регистроване кориснике
2019
Аутори
Suručić, LjiljanaJanjić, Goran V.
Rakić, Aleksandra A.
Nastasović, Aleksandra B.
Popović, Aleksandar R.
Milčić, Miloš K.
Onjia, Antonije
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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
a...pproach). Experimental results were confirmed in our theoretical analyses (using the second approach).
Кључне речи:
Macroporous copolymer / Sorption / Quantum-chemical modelingИзвор:
Journal of Molecular Modeling, 2019, 25, 177-Издавач:
- Springer-Verlag GmbH
Финансирање / пројекти:
- Нове технологије за мониторинг и заштиту животног окружења од штетних хемијских супстанци и радијационог оптерећења (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-43009)
- Проучавање физичкохемијских и биохемијских процеса у животној средини који утичу на загађење и истраживање могућности за минимизирање последица (RS-MESTD-Basic Research (BR or ON)-172001)
- Истраживања интеракција ензима са токсичним и фармаколошки активним молекулима (RS-MESTD-Basic Research (BR or ON)-172023)
- Електропроводни и редокс-активни полимери и олигомери: синтеза, структура, својства и примена (RS-MESTD-Basic Research (BR or ON)-172043)
DOI: 10.1007/s00894-019-4053-0
ISSN: 1610-2940
WoS: 000470174000001
Scopus: 2-s2.0-85066501281
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - 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 . .