Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution
Само за регистроване кориснике
2019
Аутори
Suručić, Ljiljana T.Janjić, Goran
Rakić, Aleksandra
Nastasović, Aleksandra
Popović, Aleksandar R.
Milčić, Miloš
Onjia, Antonije E.
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 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).
Кључне речи:
Macroporous copolymer / Sorption / Sorption Quantum-chemical modelingИзвор:
Journal of Molecular Modeling, 2019, 25, 6, 177-Издавач:
- Springer
Финансирање / пројекти:
- Истраживања интеракција ензима са токсичним и фармаколошки активним молекулима (RS-MESTD-Basic Research (BR or ON)-172023)
- 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)
- 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)
- 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; 0948-5023
WoS: 000470174000001
Scopus: 2-s2.0-85066501281
Институција/група
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 . .