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 . .

TY  - CONF
AU  - Suručić, Ljiljana
AU  - Nastasović, Aleksandra
AU  - Rakić, Aleksandra A.
AU  - Onjia, Antonije E.
AU  - Popović, Aleksandar R.
AU  - Janjić, Goran V.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3943
AB  - Magnetite particles are widely used as sorbents for removal of heavy metal ions, organic dyes, drug delivery, cell labelling, magnetic resonance imaging, sensing, etc. [1,2]. Also, the functionalization of polymer by specific ligands enables customizing these composites for specific applications. Magnetic crosslinked macroporous copolymer of glycidyl methacrylate, GMA, and ethylene glycol dimethacrylate, EGDMA, mPGME was synthesized by suspension copolymerisation of GMA and EGDMA, in the presence of inert component (mixture of cyclohexanol and aliphatic alcohol) [3] and magnetite nanoparticles coated with (3-aminopropyl)trimethoxysilane (APTMS) as silanization agent. The sample was additionally functionalized with diethylene triamine mPGME-deta. Magnetic amino-functionalized copolymer was fully characterized in terms of its structural and magnetic properties using: FTIR analysis, SEM/EDX, XRD and SQUID magnetometry. Synthesized magnetic macroporous copolymer mPGME-deta was tested as sorbent of W(VI) and Cr(VI) oxyanions from diluted aqueous solutions (Ci=25 ppm) in a batch system, under uncompetitive conditions, at room temperature (T=25 °C). The oxyanions concentrations in solution after 60 min of sorption, were determined by inductively coupled plasma atomic emission spectroscopy (ICP-AES). The maximal experimental values of oxyanions sorption capacities (Qmax μmol/g) were compared with theoretically values determined by theoretical modeling, using quantum-chemical methods: Density Functional Theory (DFT), statistic analysis of the crystal structure extracted from the Cambridge Structural Database (CSD) and by implicit solvation model (SMD). It was found that the process is spontaneous and exothermic, and that the active sites of magnetic copolymer sorbent are amino groups (of diethylenetriamine and APTMS) which forms electrostatic interactions with oxianions W(VI) and Cr(VI).
PB  - Avestia Publishing
C3  - 5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019; Lisbon; Portugal; 15 August 2019 through 17 August 2019; Code 141318
T1  - Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite
SP  - 125
DO  - 10.11159/iccpe19.125
ER  - 

@conference{
author = "Suručić, Ljiljana and Nastasović, Aleksandra and Rakić, Aleksandra A. and Onjia, Antonije E. and Popović, Aleksandar R. and Janjić, Goran V.",
year = "2019",
abstract = "Magnetite particles are widely used as sorbents for removal of heavy metal ions, organic dyes, drug delivery, cell labelling, magnetic resonance imaging, sensing, etc. [1,2]. Also, the functionalization of polymer by specific ligands enables customizing these composites for specific applications. Magnetic crosslinked macroporous copolymer of glycidyl methacrylate, GMA, and ethylene glycol dimethacrylate, EGDMA, mPGME was synthesized by suspension copolymerisation of GMA and EGDMA, in the presence of inert component (mixture of cyclohexanol and aliphatic alcohol) [3] and magnetite nanoparticles coated with (3-aminopropyl)trimethoxysilane (APTMS) as silanization agent. The sample was additionally functionalized with diethylene triamine mPGME-deta. Magnetic amino-functionalized copolymer was fully characterized in terms of its structural and magnetic properties using: FTIR analysis, SEM/EDX, XRD and SQUID magnetometry. Synthesized magnetic macroporous copolymer mPGME-deta was tested as sorbent of W(VI) and Cr(VI) oxyanions from diluted aqueous solutions (Ci=25 ppm) in a batch system, under uncompetitive conditions, at room temperature (T=25 °C). The oxyanions concentrations in solution after 60 min of sorption, were determined by inductively coupled plasma atomic emission spectroscopy (ICP-AES). The maximal experimental values of oxyanions sorption capacities (Qmax μmol/g) were compared with theoretically values determined by theoretical modeling, using quantum-chemical methods: Density Functional Theory (DFT), statistic analysis of the crystal structure extracted from the Cambridge Structural Database (CSD) and by implicit solvation model (SMD). It was found that the process is spontaneous and exothermic, and that the active sites of magnetic copolymer sorbent are amino groups (of diethylenetriamine and APTMS) which forms electrostatic interactions with oxianions W(VI) and Cr(VI).",
publisher = "Avestia Publishing",
journal = "5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019; Lisbon; Portugal; 15 August 2019 through 17 August 2019; Code 141318",
title = "Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite",
pages = "125",
doi = "10.11159/iccpe19.125"
}

Suručić, L., Nastasović, A., Rakić, A. A., Onjia, A. E., Popović, A. R.,& Janjić, G. V.. (2019). Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite. in 5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019; Lisbon; Portugal; 15 August 2019 through 17 August 2019; Code 141318
Avestia Publishing., 125.
https://doi.org/10.11159/iccpe19.125

Suručić L, Nastasović A, Rakić AA, Onjia AE, Popović AR, Janjić GV. Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite. in 5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019; Lisbon; Portugal; 15 August 2019 through 17 August 2019; Code 141318. 2019;:125.
doi:10.11159/iccpe19.125 .

Suručić, Ljiljana, Nastasović, Aleksandra, Rakić, Aleksandra A., Onjia, Antonije E., Popović, Aleksandar R., Janjić, Goran V., "Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite" in 5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019; Lisbon; Portugal; 15 August 2019 through 17 August 2019; Code 141318 (2019):125,
https://doi.org/10.11159/iccpe19.125 . .

TY  - DATA
AU  - Rakić, Aleksandra A.
AU  - Vukomanović, Marija
AU  - Trifunović, Snežana S.
AU  - Travas-Sejdić, Jadranka
AU  - Chaudhary, Omer Javed
AU  - Horsky, Jiri
AU  - Ćirić-Marjanović, Gordana
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3422
PB  - Elsevier Science Sa, Lausanne
T2  - Synthetic Metals
T1  - Supplementary data for article: Rakić, A. A.; Vukomanović, M.; Trifunović, S.; Travas-Sejdic, J.; Chaudhary, O. J.; Horský, J.; Ćirić-Marjanović, G. Solvent Effects on Dopant-Free PH-Falling Polymerization of Aniline. Synthetic Metals 2015, 209, 279–296. https://doi.org/10.1016/j.synthmet.2015.07.031
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3422
ER  - 

@misc{
author = "Rakić, Aleksandra A. and Vukomanović, Marija and Trifunović, Snežana S. and Travas-Sejdić, Jadranka and Chaudhary, Omer Javed and Horsky, Jiri and Ćirić-Marjanović, Gordana",
year = "2015",
publisher = "Elsevier Science Sa, Lausanne",
journal = "Synthetic Metals",
title = "Supplementary data for article: Rakić, A. A.; Vukomanović, M.; Trifunović, S.; Travas-Sejdic, J.; Chaudhary, O. J.; Horský, J.; Ćirić-Marjanović, G. Solvent Effects on Dopant-Free PH-Falling Polymerization of Aniline. Synthetic Metals 2015, 209, 279–296. https://doi.org/10.1016/j.synthmet.2015.07.031",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3422"
}

Rakić, A. A., Vukomanović, M., Trifunović, S. S., Travas-Sejdić, J., Chaudhary, O. J., Horsky, J.,& Ćirić-Marjanović, G.. (2015). Supplementary data for article: Rakić, A. A.; Vukomanović, M.; Trifunović, S.; Travas-Sejdic, J.; Chaudhary, O. J.; Horský, J.; Ćirić-Marjanović, G. Solvent Effects on Dopant-Free PH-Falling Polymerization of Aniline. Synthetic Metals 2015, 209, 279–296. https://doi.org/10.1016/j.synthmet.2015.07.031. in Synthetic Metals
Elsevier Science Sa, Lausanne..
https://hdl.handle.net/21.15107/rcub_cherry_3422

Rakić AA, Vukomanović M, Trifunović SS, Travas-Sejdić J, Chaudhary OJ, Horsky J, Ćirić-Marjanović G. Supplementary data for article: Rakić, A. A.; Vukomanović, M.; Trifunović, S.; Travas-Sejdic, J.; Chaudhary, O. J.; Horský, J.; Ćirić-Marjanović, G. Solvent Effects on Dopant-Free PH-Falling Polymerization of Aniline. Synthetic Metals 2015, 209, 279–296. https://doi.org/10.1016/j.synthmet.2015.07.031. in Synthetic Metals. 2015;.
https://hdl.handle.net/21.15107/rcub_cherry_3422 .

Rakić, Aleksandra A., Vukomanović, Marija, Trifunović, Snežana S., Travas-Sejdić, Jadranka, Chaudhary, Omer Javed, Horsky, Jiri, Ćirić-Marjanović, Gordana, "Supplementary data for article: Rakić, A. A.; Vukomanović, M.; Trifunović, S.; Travas-Sejdic, J.; Chaudhary, O. J.; Horský, J.; Ćirić-Marjanović, G. Solvent Effects on Dopant-Free PH-Falling Polymerization of Aniline. Synthetic Metals 2015, 209, 279–296. https://doi.org/10.1016/j.synthmet.2015.07.031" in Synthetic Metals (2015),
https://hdl.handle.net/21.15107/rcub_cherry_3422 .

TY  - JOUR
AU  - Rakić, Aleksandra A.
AU  - Vukomanović, Marija
AU  - Trifunović, Snežana S.
AU  - Travas-Sejdić, Jadranka
AU  - Chaudhary, Omer Javed
AU  - Horsky, Jiri
AU  - Ćirić-Marjanović, Gordana
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1996
AB  - Polymerizations of aniline were conducted in the mixtures of water and polar organic solvents (50 vol.%): acetone, acetonitrile, dimethylsulfoxide and ethanol, by using ammonium peroxydisulphate as an oxidant, without added acid. Course of reactions was followed by recording the temperature and pH changes of the reaction systems. The influence of the organic co-solvents and the reaction time on the molecular structure, molecular weights, morphology and properties of synthesized polyaniline (PANI) samples was studied by elemental analysis, laser desorption ionization mass spectrometry (LDI-MS), gelpermeation chromatography (GPC), FTIR, Raman and UV vis spectroscopies, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and electrical conductivity measurements. The results were compared with those obtained for PANI prepared under the same reaction conditions in water without a co-solvent.
PB  - Elsevier Science Sa, Lausanne
T2  - Synthetic Metals
T1  - Solvent effects on dopant-free pH-falling polymerization of aniline
VL  - 209
SP  - 279
EP  - 296
DO  - 10.1016/j.synthmet.2015.07.031
ER  - 

@article{
author = "Rakić, Aleksandra A. and Vukomanović, Marija and Trifunović, Snežana S. and Travas-Sejdić, Jadranka and Chaudhary, Omer Javed and Horsky, Jiri and Ćirić-Marjanović, Gordana",
year = "2015",
abstract = "Polymerizations of aniline were conducted in the mixtures of water and polar organic solvents (50 vol.%): acetone, acetonitrile, dimethylsulfoxide and ethanol, by using ammonium peroxydisulphate as an oxidant, without added acid. Course of reactions was followed by recording the temperature and pH changes of the reaction systems. The influence of the organic co-solvents and the reaction time on the molecular structure, molecular weights, morphology and properties of synthesized polyaniline (PANI) samples was studied by elemental analysis, laser desorption ionization mass spectrometry (LDI-MS), gelpermeation chromatography (GPC), FTIR, Raman and UV vis spectroscopies, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and electrical conductivity measurements. The results were compared with those obtained for PANI prepared under the same reaction conditions in water without a co-solvent.",
publisher = "Elsevier Science Sa, Lausanne",
journal = "Synthetic Metals",
title = "Solvent effects on dopant-free pH-falling polymerization of aniline",
volume = "209",
pages = "279-296",
doi = "10.1016/j.synthmet.2015.07.031"
}

Rakić, A. A., Vukomanović, M., Trifunović, S. S., Travas-Sejdić, J., Chaudhary, O. J., Horsky, J.,& Ćirić-Marjanović, G.. (2015). Solvent effects on dopant-free pH-falling polymerization of aniline. in Synthetic Metals
Elsevier Science Sa, Lausanne., 209, 279-296.
https://doi.org/10.1016/j.synthmet.2015.07.031

Rakić AA, Vukomanović M, Trifunović SS, Travas-Sejdić J, Chaudhary OJ, Horsky J, Ćirić-Marjanović G. Solvent effects on dopant-free pH-falling polymerization of aniline. in Synthetic Metals. 2015;209:279-296.
doi:10.1016/j.synthmet.2015.07.031 .

Rakić, Aleksandra A., Vukomanović, Marija, Trifunović, Snežana S., Travas-Sejdić, Jadranka, Chaudhary, Omer Javed, Horsky, Jiri, Ćirić-Marjanović, Gordana, "Solvent effects on dopant-free pH-falling polymerization of aniline" in Synthetic Metals, 209 (2015):279-296,
https://doi.org/10.1016/j.synthmet.2015.07.031 . .

TY  - JOUR
AU  - Rakić, Aleksandra A.
AU  - Trifunović, Snežana S.
AU  - Ćirić-Marjanović, Gordana
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1780
AB  - Polyaniline (PANI) was synthesized by the oxidation of aniline with ammonium peroxydisulfate (APS) as an oxidant in an immiscible organic/aqueous biphasic system, without added acid. An organic phase contained aniline dissolved in chloroform, while the oxidant was dissolved in water. The produced PANIs have conductivities in the range 0.008-0.1 S cm(-1). Their nanogranular morphology was confirmed by scanning electron microscopy (SEM). Molecular structure of synthesized PANIs was investigated by FTIR, Raman, and UV-Vis spectroscopies, and elemental analysis. The influence of mechanical stirring and reaction time on the yield of polymerization, structure, and properties of synthesized PANIs was studied. The differences in the molecular structure, morphology, and conductivity between PANI prepared by dopant-free interfacial polymerization and PAN1 prepared by corresponding polymerization in monophasic aqueous system are discussed. The results are also compared with the literature data on the interfacial polymerizations of aniline with APS in the presence of acids. (C) 2014 Elsevier B.V. All rights reserved.
PB  - Elsevier Science Sa, Lausanne
T2  - Synthetic Metals
T1  - Dopant-free interfacial oxidative polymerization of aniline
VL  - 192
SP  - 56
EP  - 65
DO  - 10.1016/j.synthmet.2014.03.010
ER  - 

@article{
author = "Rakić, Aleksandra A. and Trifunović, Snežana S. and Ćirić-Marjanović, Gordana",
year = "2014",
abstract = "Polyaniline (PANI) was synthesized by the oxidation of aniline with ammonium peroxydisulfate (APS) as an oxidant in an immiscible organic/aqueous biphasic system, without added acid. An organic phase contained aniline dissolved in chloroform, while the oxidant was dissolved in water. The produced PANIs have conductivities in the range 0.008-0.1 S cm(-1). Their nanogranular morphology was confirmed by scanning electron microscopy (SEM). Molecular structure of synthesized PANIs was investigated by FTIR, Raman, and UV-Vis spectroscopies, and elemental analysis. The influence of mechanical stirring and reaction time on the yield of polymerization, structure, and properties of synthesized PANIs was studied. The differences in the molecular structure, morphology, and conductivity between PANI prepared by dopant-free interfacial polymerization and PAN1 prepared by corresponding polymerization in monophasic aqueous system are discussed. The results are also compared with the literature data on the interfacial polymerizations of aniline with APS in the presence of acids. (C) 2014 Elsevier B.V. All rights reserved.",
publisher = "Elsevier Science Sa, Lausanne",
journal = "Synthetic Metals",
title = "Dopant-free interfacial oxidative polymerization of aniline",
volume = "192",
pages = "56-65",
doi = "10.1016/j.synthmet.2014.03.010"
}

Rakić, A. A., Trifunović, S. S.,& Ćirić-Marjanović, G.. (2014). Dopant-free interfacial oxidative polymerization of aniline. in Synthetic Metals
Elsevier Science Sa, Lausanne., 192, 56-65.
https://doi.org/10.1016/j.synthmet.2014.03.010

Rakić AA, Trifunović SS, Ćirić-Marjanović G. Dopant-free interfacial oxidative polymerization of aniline. in Synthetic Metals. 2014;192:56-65.
doi:10.1016/j.synthmet.2014.03.010 .

Rakić, Aleksandra A., Trifunović, Snežana S., Ćirić-Marjanović, Gordana, "Dopant-free interfacial oxidative polymerization of aniline" in Synthetic Metals, 192 (2014):56-65,
https://doi.org/10.1016/j.synthmet.2014.03.010 . .