Rakić, Aleksandra

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Authority KeyName Variants
orcid::0000-0003-1489-6373
  • Rakić, Aleksandra (8)
  • Rakić, Aleksandra A. (1)
Projects
Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) Studies of enzyme interactions with toxic and pharmacologically active molecules
Electroconducting and redox-active polymers and oligomers: synthesis, structure, properties and applications Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200135 (University of Belgrade, Faculty of Technology and Metallurgy)
Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200146 (University of Belgrade, Faculty of Physical Chemistry) Advanced technologies for monitoring and environmental protection from chemical pollutants and radiation burden
The study of physicochemical and biochemical processes in living environment that have impacts on pollution and the investigation of possibilities for minimizing the consequences Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200017 (University of Belgrade, Institute of Nuclear Sciences 'Vinča', Belgrade-Vinča)
Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200111 (University of Kragujevac, Faculty of Medicine) Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200122 (University of Kragujevac, Faculty of Science)
Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200162 (University of Belgrade, Faculty of Physics) Science Fund of the Republic of Serbia (the Serbian Science and Diaspora Collaboration Program: Project acronym: TransMeCo)
The Faculty of Medical Sciences, University of Kragujevac (MP 02/19, JP 18/19, JP 19/19)

Author's Bibliography

Docking studies, cytotoxicity evaluation and interactions of binuclear copper(ii) complexes with s-isoalkyl derivatives of thiosalicylic acid with some relevant biomolecules

Dimitrijević, Jelena; Solovjova, Natalija; Bukonjić, Andriana M.; Tomović, Dušan Lj.; Milinković, Mirjana; Caković, Angelina; Bogojeski, Jovana; Ratković, Zoran R.; Janjić, Goran; Rakić, Aleksandra; Arsenijević, Nebojša N.; Milovanović, Marija Z.; Milovanović, Jelena Z.; Radić, Gordana P.; Jevtić, Verica V.

(MDPI, 2023)

TY  - JOUR
AU  - Dimitrijević, Jelena
AU  - Solovjova, Natalija
AU  - Bukonjić, Andriana M.
AU  - Tomović, Dušan Lj.
AU  - Milinković, Mirjana
AU  - Caković, Angelina
AU  - Bogojeski, Jovana
AU  - Ratković, Zoran R.
AU  - Janjić, Goran
AU  - Rakić, Aleksandra
AU  - Arsenijević, Nebojša N.
AU  - Milovanović, Marija Z.
AU  - Milovanović, Jelena Z.
AU  - Radić, Gordana P.
AU  - Jevtić, Verica V.
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7060
AB  - The numerous side effects of platinum based chemotherapy has led to the design of new therapeutics with platinum replaced by another transition metal. Here, we investigated the interactions of previously reported copper(II) complexes containing S-isoalkyl derivatives, the salicylic acid with guanosine-5′-monophosphate and calf thymus DNA (CT-DNA) and their antitumor effects, in a colon carcinoma model. All three copper(II) complexes exhibited an affinity for binding to CT-DNA, but there was no indication of intercalation or the displacement of ethidium bromide. Molecular docking studies revealed a significant affinity of the complexes for binding to the minor groove of B-form DNA, which coincided with DNA elongation, and a higher affinity for binding to Z-form DNA, supporting the hypothesis that the complex binding to CT-DNA induces a local transition from B-form to Z-form DNA. These complexes show a moderate, but selective cytotoxic effect toward colon cancer cells in vitro. Binuclear complex of copper(II) with S-isoamyl derivative of thiosalicylic acid showed the highest cytotoxic effect, arrested tumor cells in the G2/M phase of the cell cycle, and significantly reduced the expression of inflammatory molecules pro-IL-1β, TNF-α, ICAM-1, and VCAM-1 in the tissue of primary heterotopic murine colon cancer, which was accompanied by a significantly reduced tumor growth and metastases in the lung and liver.
PB  - MDPI
T2  - International Journal of Molecular Sciences
T1  - Docking studies, cytotoxicity evaluation and interactions of binuclear copper(ii) complexes with s-isoalkyl derivatives of thiosalicylic acid with some relevant biomolecules
VL  - 24
IS  - 15
SP  - 12504
DO  - 10.3390/ijms241512504
ER  - 
@article{
author = "Dimitrijević, Jelena and Solovjova, Natalija and Bukonjić, Andriana M. and Tomović, Dušan Lj. and Milinković, Mirjana and Caković, Angelina and Bogojeski, Jovana and Ratković, Zoran R. and Janjić, Goran and Rakić, Aleksandra and Arsenijević, Nebojša N. and Milovanović, Marija Z. and Milovanović, Jelena Z. and Radić, Gordana P. and Jevtić, Verica V.",
year = "2023",
abstract = "The numerous side effects of platinum based chemotherapy has led to the design of new therapeutics with platinum replaced by another transition metal. Here, we investigated the interactions of previously reported copper(II) complexes containing S-isoalkyl derivatives, the salicylic acid with guanosine-5′-monophosphate and calf thymus DNA (CT-DNA) and their antitumor effects, in a colon carcinoma model. All three copper(II) complexes exhibited an affinity for binding to CT-DNA, but there was no indication of intercalation or the displacement of ethidium bromide. Molecular docking studies revealed a significant affinity of the complexes for binding to the minor groove of B-form DNA, which coincided with DNA elongation, and a higher affinity for binding to Z-form DNA, supporting the hypothesis that the complex binding to CT-DNA induces a local transition from B-form to Z-form DNA. These complexes show a moderate, but selective cytotoxic effect toward colon cancer cells in vitro. Binuclear complex of copper(II) with S-isoamyl derivative of thiosalicylic acid showed the highest cytotoxic effect, arrested tumor cells in the G2/M phase of the cell cycle, and significantly reduced the expression of inflammatory molecules pro-IL-1β, TNF-α, ICAM-1, and VCAM-1 in the tissue of primary heterotopic murine colon cancer, which was accompanied by a significantly reduced tumor growth and metastases in the lung and liver.",
publisher = "MDPI",
journal = "International Journal of Molecular Sciences",
title = "Docking studies, cytotoxicity evaluation and interactions of binuclear copper(ii) complexes with s-isoalkyl derivatives of thiosalicylic acid with some relevant biomolecules",
volume = "24",
number = "15",
pages = "12504",
doi = "10.3390/ijms241512504"
}
Dimitrijević, J., Solovjova, N., Bukonjić, A. M., Tomović, D. Lj., Milinković, M., Caković, A., Bogojeski, J., Ratković, Z. R., Janjić, G., Rakić, A., Arsenijević, N. N., Milovanović, M. Z., Milovanović, J. Z., Radić, G. P.,& Jevtić, V. V.. (2023). Docking studies, cytotoxicity evaluation and interactions of binuclear copper(ii) complexes with s-isoalkyl derivatives of thiosalicylic acid with some relevant biomolecules. in International Journal of Molecular Sciences
MDPI., 24(15), 12504.
https://doi.org/10.3390/ijms241512504
Dimitrijević J, Solovjova N, Bukonjić AM, Tomović DL, Milinković M, Caković A, Bogojeski J, Ratković ZR, Janjić G, Rakić A, Arsenijević NN, Milovanović MZ, Milovanović JZ, Radić GP, Jevtić VV. Docking studies, cytotoxicity evaluation and interactions of binuclear copper(ii) complexes with s-isoalkyl derivatives of thiosalicylic acid with some relevant biomolecules. in International Journal of Molecular Sciences. 2023;24(15):12504.
doi:10.3390/ijms241512504 .
Dimitrijević, Jelena, Solovjova, Natalija, Bukonjić, Andriana M., Tomović, Dušan Lj., Milinković, Mirjana, Caković, Angelina, Bogojeski, Jovana, Ratković, Zoran R., Janjić, Goran, Rakić, Aleksandra, Arsenijević, Nebojša N., Milovanović, Marija Z., Milovanović, Jelena Z., Radić, Gordana P., Jevtić, Verica V., "Docking studies, cytotoxicity evaluation and interactions of binuclear copper(ii) complexes with s-isoalkyl derivatives of thiosalicylic acid with some relevant biomolecules" in International Journal of Molecular Sciences, 24, no. 15 (2023):12504,
https://doi.org/10.3390/ijms241512504 . .
1

Supramolecular Perspective of Coordination Effects on Fluorine Interactions

Petković-Benazzouz, Marija M.; Rakić, Aleksandra; Trišović, Nemanja; Zarić, Božidarka; Janjić, Goran

(American Chemical Society (ACS), 2021)

TY  - JOUR
AU  - Petković-Benazzouz, Marija M.
AU  - Rakić, Aleksandra
AU  - Trišović, Nemanja
AU  - Zarić, Božidarka
AU  - Janjić, Goran
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7120
AB  - Coordination effects have been considered through the most common interactions in the crystal structures of fluoro compounds (C–H/F and F/F interactions). The supramolecular profile of these effects is based on quantum-chemical calculations for the assessment of the interaction strength and electrostatic potential maps, which provide a qualitative insight into the examined effect. Coordination of aliphatic fluorides leads to an increase of the negative potential of the F atoms, and, hence, an increase in the hydrogen-bonding acceptor ability (strengthening of C–H/F interactions) and a weakening of the F/F interactions, due to an increase in repulsive interactions between the F atoms. There is no significant change in the potential of the F atoms due to coordination of C6-aromatic fluorides, as in the case of aliphatic ones. This results in slight changes in the strengths of the C–H/F and F/F interactions (coupled with parallel interaction at large offsets, PILO), in a noticeable enhancement of stacking interactions, as well as in a significant enhancement of interactions involving the π-system (F/π and C–H/π interactions). It has also been shown that a decrease in the charge of the metal ions leads to a decrease in the negative potential of the F atom and also that the nature of the metal ion has a significant influence on the value of the potential of the F atoms.
PB  - American Chemical Society (ACS)
T2  - Crystal Growth and Design
T1  - Supramolecular Perspective of Coordination Effects on Fluorine Interactions
VL  - 21
VL  - 6142
IS  - 11
SP  - 6129
DO  - 10.1021/acs.cgd.1c00584
ER  - 
@article{
author = "Petković-Benazzouz, Marija M. and Rakić, Aleksandra and Trišović, Nemanja and Zarić, Božidarka and Janjić, Goran",
year = "2021",
abstract = "Coordination effects have been considered through the most common interactions in the crystal structures of fluoro compounds (C–H/F and F/F interactions). The supramolecular profile of these effects is based on quantum-chemical calculations for the assessment of the interaction strength and electrostatic potential maps, which provide a qualitative insight into the examined effect. Coordination of aliphatic fluorides leads to an increase of the negative potential of the F atoms, and, hence, an increase in the hydrogen-bonding acceptor ability (strengthening of C–H/F interactions) and a weakening of the F/F interactions, due to an increase in repulsive interactions between the F atoms. There is no significant change in the potential of the F atoms due to coordination of C6-aromatic fluorides, as in the case of aliphatic ones. This results in slight changes in the strengths of the C–H/F and F/F interactions (coupled with parallel interaction at large offsets, PILO), in a noticeable enhancement of stacking interactions, as well as in a significant enhancement of interactions involving the π-system (F/π and C–H/π interactions). It has also been shown that a decrease in the charge of the metal ions leads to a decrease in the negative potential of the F atom and also that the nature of the metal ion has a significant influence on the value of the potential of the F atoms.",
publisher = "American Chemical Society (ACS)",
journal = "Crystal Growth and Design",
title = "Supramolecular Perspective of Coordination Effects on Fluorine Interactions",
volume = "21, 6142",
number = "11",
pages = "6129",
doi = "10.1021/acs.cgd.1c00584"
}
Petković-Benazzouz, M. M., Rakić, A., Trišović, N., Zarić, B.,& Janjić, G.. (2021). Supramolecular Perspective of Coordination Effects on Fluorine Interactions. in Crystal Growth and Design
American Chemical Society (ACS)., 21(11), 6129.
https://doi.org/10.1021/acs.cgd.1c00584
Petković-Benazzouz MM, Rakić A, Trišović N, Zarić B, Janjić G. Supramolecular Perspective of Coordination Effects on Fluorine Interactions. in Crystal Growth and Design. 2021;21(11):6129.
doi:10.1021/acs.cgd.1c00584 .
Petković-Benazzouz, Marija M., Rakić, Aleksandra, Trišović, Nemanja, Zarić, Božidarka, Janjić, Goran, "Supramolecular Perspective of Coordination Effects on Fluorine Interactions" in Crystal Growth and Design, 21, no. 11 (2021):6129,
https://doi.org/10.1021/acs.cgd.1c00584 . .
2
1
2

Fluorovanje alifatičnih jedinjenja. Pokretačka sila u kristalnim strukturama

Rakić, Aleksandra; Petković-Benazzouz, Marija; Trišović, Nemanja; Janjić, Goran

(Serbian Crystallographic Society, 2021)

TY  - CONF
AU  - Rakić, Aleksandra
AU  - Petković-Benazzouz, Marija
AU  - Trišović, Nemanja
AU  - Janjić, Goran
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7125
AB  - Statistical analysis of crystal structures from CSD (Crystallographic database) has shown the 
F...F contacts are the second group of interactions (23050 structures), immediately after the 
hydrogen bonds (43397 structures), that are mainly of aliphatic C−H...F type. There is no clear 
tendency of F...F contacts toward some certain values of d parameter, but it is possible to notice noticeable clear tendency of numerous structures to d values greater than 2.9 Å. There is a pronounced maximum in the range of torsion angle T from 160 to 180° corresponding to trans orientation of interacting C−F and X−Y fragments.
AB  - На основу анализе кристалних структура преузетих из Кембричке базе кристалографских података (CSD) показано је да се алифтичне C−H...F водоничне везе издвајају као најбројније интеракције флуорованих алифатичних група (43397 стуктура).  Далеко испод (23050 структура), на другом месту су F...F интеракције. Уочљиво је да су вредности F...F растојања (d параметар) претежно изнад 2,9 Å. Међутим, не постоји јасно изражена тенденција према одређеној вредности d параметра. Пошто се за највећи број структура вредности торзионог угла C-F-X-Y (Т параметар) крећу између 160 и 180° може се закључити да интерагујуће C−F и X−Y групе међусобно заузимају trans оријентацију
PB  - Serbian Crystallographic Society
C3  - Изводи радова - XXVII Конференција Српског кристалографског друштва, Крагујевац / Abstracts - 27th Conference of the Serbian crystallographic society , Kragujevac
T1  - Fluorovanje alifatičnih jedinjenja. Pokretačka sila u kristalnim strukturama
T1  - Fluorination of aliphatic compounds. Driving force in crystal structures
SP  - 12
EP  - 13
UR  - https://hdl.handle.net/21.15107/rcub_cer_7125
ER  - 
@conference{
author = "Rakić, Aleksandra and Petković-Benazzouz, Marija and Trišović, Nemanja and Janjić, Goran",
year = "2021",
abstract = "Statistical analysis of crystal structures from CSD (Crystallographic database) has shown the 
F...F contacts are the second group of interactions (23050 structures), immediately after the 
hydrogen bonds (43397 structures), that are mainly of aliphatic C−H...F type. There is no clear 
tendency of F...F contacts toward some certain values of d parameter, but it is possible to notice noticeable clear tendency of numerous structures to d values greater than 2.9 Å. There is a pronounced maximum in the range of torsion angle T from 160 to 180° corresponding to trans orientation of interacting C−F and X−Y fragments., На основу анализе кристалних структура преузетих из Кембричке базе кристалографских података (CSD) показано је да се алифтичне C−H...F водоничне везе издвајају као најбројније интеракције флуорованих алифатичних група (43397 стуктура).  Далеко испод (23050 структура), на другом месту су F...F интеракције. Уочљиво је да су вредности F...F растојања (d параметар) претежно изнад 2,9 Å. Међутим, не постоји јасно изражена тенденција према одређеној вредности d параметра. Пошто се за највећи број структура вредности торзионог угла C-F-X-Y (Т параметар) крећу између 160 и 180° може се закључити да интерагујуће C−F и X−Y групе међусобно заузимају trans оријентацију",
publisher = "Serbian Crystallographic Society",
journal = "Изводи радова - XXVII Конференција Српског кристалографског друштва, Крагујевац / Abstracts - 27th Conference of the Serbian crystallographic society , Kragujevac",
title = "Fluorovanje alifatičnih jedinjenja. Pokretačka sila u kristalnim strukturama, Fluorination of aliphatic compounds. Driving force in crystal structures",
pages = "12-13",
url = "https://hdl.handle.net/21.15107/rcub_cer_7125"
}
Rakić, A., Petković-Benazzouz, M., Trišović, N.,& Janjić, G.. (2021). Fluorovanje alifatičnih jedinjenja. Pokretačka sila u kristalnim strukturama. in Изводи радова - XXVII Конференција Српског кристалографског друштва, Крагујевац / Abstracts - 27th Conference of the Serbian crystallographic society , Kragujevac
Serbian Crystallographic Society., 12-13.
https://hdl.handle.net/21.15107/rcub_cer_7125
Rakić A, Petković-Benazzouz M, Trišović N, Janjić G. Fluorovanje alifatičnih jedinjenja. Pokretačka sila u kristalnim strukturama. in Изводи радова - XXVII Конференција Српског кристалографског друштва, Крагујевац / Abstracts - 27th Conference of the Serbian crystallographic society , Kragujevac. 2021;:12-13.
https://hdl.handle.net/21.15107/rcub_cer_7125 .
Rakić, Aleksandra, Petković-Benazzouz, Marija, Trišović, Nemanja, Janjić, Goran, "Fluorovanje alifatičnih jedinjenja. Pokretačka sila u kristalnim strukturama" in Изводи радова - XXVII Конференција Српског кристалографског друштва, Крагујевац / Abstracts - 27th Conference of the Serbian crystallographic society , Kragujevac (2021):12-13,
https://hdl.handle.net/21.15107/rcub_cer_7125 .

Fluorinacija aromatičnih grupa. Efekat koordinovanja na atom fluora

Petković-Benazzouz, Marija; Rakić, Aleksandra; Trišović, Nemanja; Janjić, Goran; Sarvan, Mirjana

(Serbian Crystallographic Society, 2021)

TY  - CONF
AU  - Petković-Benazzouz, Marija
AU  - Rakić, Aleksandra
AU  - Trišović, Nemanja
AU  - Janjić, Goran
AU  - Sarvan, Mirjana
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7128
AB  - Statistical analysis of crystal structures obtained from Cambridge Structural Database (CSD) 
showed that the most numerous are structures in which carbon atom is bound to interacting fluorine atom.
AB  - Statistička analiza kristalnih struktura iz Kembričke baze strukturnih podataka pokazuje da su 
najbrojnije one strukture kod kojih je ugljenikov atom vezan za interagujući atom fluora. One u 
kojima je fluor vezan za aromatičnu grupu su malo manje zastupljene.
PB  - Serbian Crystallographic Society
C3  - Изводи радова - XXVII Конференција Српског кристалографског друштва, Крагујевац / Abstracts - 27th Conference of the Serbian crystallographic society , Kragujevac
T1  - Fluorinacija aromatičnih grupa. Efekat koordinovanja na atom fluora
T1  - Fluorination of aromatic groups. The effects of coordination on fluorine interactions
SP  - 48
EP  - 49
UR  - https://hdl.handle.net/21.15107/rcub_cer_7128
ER  - 
@conference{
author = "Petković-Benazzouz, Marija and Rakić, Aleksandra and Trišović, Nemanja and Janjić, Goran and Sarvan, Mirjana",
year = "2021",
abstract = "Statistical analysis of crystal structures obtained from Cambridge Structural Database (CSD) 
showed that the most numerous are structures in which carbon atom is bound to interacting fluorine atom., Statistička analiza kristalnih struktura iz Kembričke baze strukturnih podataka pokazuje da su 
najbrojnije one strukture kod kojih je ugljenikov atom vezan za interagujući atom fluora. One u 
kojima je fluor vezan za aromatičnu grupu su malo manje zastupljene.",
publisher = "Serbian Crystallographic Society",
journal = "Изводи радова - XXVII Конференција Српског кристалографског друштва, Крагујевац / Abstracts - 27th Conference of the Serbian crystallographic society , Kragujevac",
title = "Fluorinacija aromatičnih grupa. Efekat koordinovanja na atom fluora, Fluorination of aromatic groups. The effects of coordination on fluorine interactions",
pages = "48-49",
url = "https://hdl.handle.net/21.15107/rcub_cer_7128"
}
Petković-Benazzouz, M., Rakić, A., Trišović, N., Janjić, G.,& Sarvan, M.. (2021). Fluorinacija aromatičnih grupa. Efekat koordinovanja na atom fluora. in Изводи радова - XXVII Конференција Српског кристалографског друштва, Крагујевац / Abstracts - 27th Conference of the Serbian crystallographic society , Kragujevac
Serbian Crystallographic Society., 48-49.
https://hdl.handle.net/21.15107/rcub_cer_7128
Petković-Benazzouz M, Rakić A, Trišović N, Janjić G, Sarvan M. Fluorinacija aromatičnih grupa. Efekat koordinovanja na atom fluora. in Изводи радова - XXVII Конференција Српског кристалографског друштва, Крагујевац / Abstracts - 27th Conference of the Serbian crystallographic society , Kragujevac. 2021;:48-49.
https://hdl.handle.net/21.15107/rcub_cer_7128 .
Petković-Benazzouz, Marija, Rakić, Aleksandra, Trišović, Nemanja, Janjić, Goran, Sarvan, Mirjana, "Fluorinacija aromatičnih grupa. Efekat koordinovanja na atom fluora" in Изводи радова - XXVII Конференција Српског кристалографског друштва, Крагујевац / Abstracts - 27th Conference of the Serbian crystallographic society , Kragujevac (2021):48-49,
https://hdl.handle.net/21.15107/rcub_cer_7128 .

Correlation of experimental data and theoretical predictions of heavy metal sorption by macroporous amino-functionalized sorbent

Suručić, Ljiljana; Nastasović, Aleksandra; Rakić, Aleksandra; Marković, Bojana; Onjia, Antonije; Janjić, Goran

(Belgrade : Serbian Chemical Society, 2021)

TY  - CONF
AU  - Suručić, Ljiljana
AU  - Nastasović, Aleksandra
AU  - Rakić, Aleksandra
AU  - Marković, Bojana
AU  - Onjia, Antonije
AU  - Janjić, Goran
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6776
AB  - Over the decades, various sorbents have been used in the treatment of wastewater contaminated
with heavy metal ions, which seriously endanger the living world. Macroporous functional polymers show a high affinity for sorption of these ions, where sorption efficiency and selectivity directly depend on the nature of the functional groups of sorbent and metal ions. In this study, we performed a correlation of theoretical predictions and experimental data obtained by investigation of Cu2+, Co2+, Ni2+ and Cd2+ cations sorption under competitive and uncompetitive conditions from aqueous solutions on macroporous amino-functionalized sorbent poly(glycidyl methacrylate-coethylene glycol dimethacrylate), PGME-deta. Quantum-chemical calculations estimated the binding energies of metal ions to the active sites of the sorbent, on the model systems of individual
fragments, composed of metal ions and ligands, based on statistical analysis of data obtained from
crystal structures. By this theoretical approach, the high degree of correlation with experimental
data was observed for mono-component system.
AB  - Decenijama se različiti sorbenti primenjuju za tretman otpadnih voda kontaminiranih jonima teških 
metala, koji ozbiljno ugrožavaju živi svet. Makroporozni funkcionalni polimeri pokazuju visok 
afinitet za jone teških metala, pri čemu efikasnost sorpcije i selektivnost direktno zavise od prirode 
funkcionalnih grupa sorbenta i jona metala. U radu je predstavljena korelacija teorijskih predviđanja 
i eksperimentalnih podataka dobijenih ispitivanjem sorpcije katjona Cu2+, Co2+, Ni2+ i Cd2+
u konkurentnim i nekonkurentnim uslovima u vodenom rastvoru na makroporoznom amino-funkcionalizovanom sorbentu poli(glicidil-metakrilat-co-etilen glikol dimetakrilat), PGME-deta. 
Kvantno-hemijskim proračunima procenjene su energije vezivanja metalnih jona za aktivna mesta 
sorbenta na model sistemima pojedinačnih fragmenata, metal-ligand, dobijenih statističkom 
analizom podataka baze kristalnih struktura. Ovakav teorijski pristup pokazao je visok stepen 
korelacije sa eksperimentalnim podacima u jednokomponentnim sistemima.
PB  - Belgrade : Serbian Chemical Society
C3  - Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society, June 18-19, 2021, Kragujevac, Serbia // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva, 18. i 19. juni 2021, Kragujevac
T1  - Correlation of experimental data and theoretical predictions of heavy metal sorption by macroporous amino-functionalized sorbent
T1  - Korelacija eksperimentalnih podataka sa teorijskim predviđanjem sorpcije jona  teških metala na makroporoznom amino-funkcionalizovanom sorbentu
SP  - 96
EP  - 96
UR  - https://hdl.handle.net/21.15107/rcub_cer_6776
ER  - 
@conference{
author = "Suručić, Ljiljana and Nastasović, Aleksandra and Rakić, Aleksandra and Marković, Bojana and Onjia, Antonije and Janjić, Goran",
year = "2021",
abstract = "Over the decades, various sorbents have been used in the treatment of wastewater contaminated
with heavy metal ions, which seriously endanger the living world. Macroporous functional polymers show a high affinity for sorption of these ions, where sorption efficiency and selectivity directly depend on the nature of the functional groups of sorbent and metal ions. In this study, we performed a correlation of theoretical predictions and experimental data obtained by investigation of Cu2+, Co2+, Ni2+ and Cd2+ cations sorption under competitive and uncompetitive conditions from aqueous solutions on macroporous amino-functionalized sorbent poly(glycidyl methacrylate-coethylene glycol dimethacrylate), PGME-deta. Quantum-chemical calculations estimated the binding energies of metal ions to the active sites of the sorbent, on the model systems of individual
fragments, composed of metal ions and ligands, based on statistical analysis of data obtained from
crystal structures. By this theoretical approach, the high degree of correlation with experimental
data was observed for mono-component system., Decenijama se različiti sorbenti primenjuju za tretman otpadnih voda kontaminiranih jonima teških 
metala, koji ozbiljno ugrožavaju živi svet. Makroporozni funkcionalni polimeri pokazuju visok 
afinitet za jone teških metala, pri čemu efikasnost sorpcije i selektivnost direktno zavise od prirode 
funkcionalnih grupa sorbenta i jona metala. U radu je predstavljena korelacija teorijskih predviđanja 
i eksperimentalnih podataka dobijenih ispitivanjem sorpcije katjona Cu2+, Co2+, Ni2+ i Cd2+
u konkurentnim i nekonkurentnim uslovima u vodenom rastvoru na makroporoznom amino-funkcionalizovanom sorbentu poli(glicidil-metakrilat-co-etilen glikol dimetakrilat), PGME-deta. 
Kvantno-hemijskim proračunima procenjene su energije vezivanja metalnih jona za aktivna mesta 
sorbenta na model sistemima pojedinačnih fragmenata, metal-ligand, dobijenih statističkom 
analizom podataka baze kristalnih struktura. Ovakav teorijski pristup pokazao je visok stepen 
korelacije sa eksperimentalnim podacima u jednokomponentnim sistemima.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society, June 18-19, 2021, Kragujevac, Serbia // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva, 18. i 19. juni 2021, Kragujevac",
title = "Correlation of experimental data and theoretical predictions of heavy metal sorption by macroporous amino-functionalized sorbent, Korelacija eksperimentalnih podataka sa teorijskim predviđanjem sorpcije jona  teških metala na makroporoznom amino-funkcionalizovanom sorbentu",
pages = "96-96",
url = "https://hdl.handle.net/21.15107/rcub_cer_6776"
}
Suručić, L., Nastasović, A., Rakić, A., Marković, B., Onjia, A.,& Janjić, G.. (2021). Correlation of experimental data and theoretical predictions of heavy metal sorption by macroporous amino-functionalized sorbent. in Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society, June 18-19, 2021, Kragujevac, Serbia // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva, 18. i 19. juni 2021, Kragujevac
Belgrade : Serbian Chemical Society., 96-96.
https://hdl.handle.net/21.15107/rcub_cer_6776
Suručić L, Nastasović A, Rakić A, Marković B, Onjia A, Janjić G. Correlation of experimental data and theoretical predictions of heavy metal sorption by macroporous amino-functionalized sorbent. in Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society, June 18-19, 2021, Kragujevac, Serbia // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva, 18. i 19. juni 2021, Kragujevac. 2021;:96-96.
https://hdl.handle.net/21.15107/rcub_cer_6776 .
Suručić, Ljiljana, Nastasović, Aleksandra, Rakić, Aleksandra, Marković, Bojana, Onjia, Antonije, Janjić, Goran, "Correlation of experimental data and theoretical predictions of heavy metal sorption by macroporous amino-functionalized sorbent" in Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society, June 18-19, 2021, Kragujevac, Serbia // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva, 18. i 19. juni 2021, Kragujevac (2021):96-96,
https://hdl.handle.net/21.15107/rcub_cer_6776 .

Substitution of S by Se. Supramolecular Insight.

Rakić, Aleksandra; Đorđević, Ivana; Popadić, Marko; Sarvan, Mirjana; Petković-Benazzouz, Mirjana; Janjić, Goran

(Commission on Quantum Crystallography of IUCr, 2020)

TY  - CONF
AU  - Rakić, Aleksandra
AU  - Đorđević, Ivana
AU  - Popadić, Marko
AU  - Sarvan, Mirjana
AU  - Petković-Benazzouz, Mirjana
AU  - Janjić, Goran
PY  - 2020
UR  - https://qcrom2020.cs-campus.fr/event/
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4033
AB  - The study includes the crystallographic analysis of interactions of S and Se from Cys, Met, Sec and Mse side chains, based on crystal structures from the Cambridge Structural Database (CSD), and quantum-chemical insight in the strength of their individual interactions. CSD statistical analyses have shown a similar tendency of sulfur and selenium atoms towards the specified types of interactions. The most numerous are C−H···Se (for Se fragments) and C−H···S (for S fragments) interactions (~80%), while the second group in numerosity are structures with Se···Se and S···S interactions (~5%). The results of quantum-chemical calculations have revealed that C−H···S and C−H···Se interactions (about −0.8 kcal/mol) are weaker than the most stable parallel Se/Se interaction (about −3.3 kcal/mol) and electrostatic Se/Se interaction of σ/π type (around −2.6 kcal/mol). The numerosity of C−H···S and C−H···Se interactions was explained by an abundance of CH groups compared to the numbers of Se and S atoms in the analyzed crystal structures. The substituents bonded to Se or S atom sterically reduce the possibilities of Se and S atoms to interact with species from the environment. The numerosity of crystal structures explains the lower values of O−H···Se (around −4.4 kcal/mol) and N−H…Se interactions (around −2.2 kcal/mol).
PB  - Commission on Quantum Crystallography of IUCr
C3  - Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020
T1  - Substitution of S by Se. Supramolecular Insight.
SP  - 30
UR  - https://hdl.handle.net/21.15107/rcub_cer_4033
ER  - 
@conference{
author = "Rakić, Aleksandra and Đorđević, Ivana and Popadić, Marko and Sarvan, Mirjana and Petković-Benazzouz, Mirjana and Janjić, Goran",
year = "2020",
abstract = "The study includes the crystallographic analysis of interactions of S and Se from Cys, Met, Sec and Mse side chains, based on crystal structures from the Cambridge Structural Database (CSD), and quantum-chemical insight in the strength of their individual interactions. CSD statistical analyses have shown a similar tendency of sulfur and selenium atoms towards the specified types of interactions. The most numerous are C−H···Se (for Se fragments) and C−H···S (for S fragments) interactions (~80%), while the second group in numerosity are structures with Se···Se and S···S interactions (~5%). The results of quantum-chemical calculations have revealed that C−H···S and C−H···Se interactions (about −0.8 kcal/mol) are weaker than the most stable parallel Se/Se interaction (about −3.3 kcal/mol) and electrostatic Se/Se interaction of σ/π type (around −2.6 kcal/mol). The numerosity of C−H···S and C−H···Se interactions was explained by an abundance of CH groups compared to the numbers of Se and S atoms in the analyzed crystal structures. The substituents bonded to Se or S atom sterically reduce the possibilities of Se and S atoms to interact with species from the environment. The numerosity of crystal structures explains the lower values of O−H···Se (around −4.4 kcal/mol) and N−H…Se interactions (around −2.2 kcal/mol).",
publisher = "Commission on Quantum Crystallography of IUCr",
journal = "Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020",
title = "Substitution of S by Se. Supramolecular Insight.",
pages = "30",
url = "https://hdl.handle.net/21.15107/rcub_cer_4033"
}
Rakić, A., Đorđević, I., Popadić, M., Sarvan, M., Petković-Benazzouz, M.,& Janjić, G.. (2020). Substitution of S by Se. Supramolecular Insight.. in Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020
Commission on Quantum Crystallography of IUCr., 30.
https://hdl.handle.net/21.15107/rcub_cer_4033
Rakić A, Đorđević I, Popadić M, Sarvan M, Petković-Benazzouz M, Janjić G. Substitution of S by Se. Supramolecular Insight.. in Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020. 2020;:30.
https://hdl.handle.net/21.15107/rcub_cer_4033 .
Rakić, Aleksandra, Đorđević, Ivana, Popadić, Marko, Sarvan, Mirjana, Petković-Benazzouz, Mirjana, Janjić, Goran, "Substitution of S by Se. Supramolecular Insight." in Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020 (2020):30,
https://hdl.handle.net/21.15107/rcub_cer_4033 .

Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution

Suručić, Ljiljana T.; Janjić, Goran; Rakić, Aleksandra; Nastasović, Aleksandra; Popović, Aleksandar R.; Milčić, Miloš; Onjia, Antonije E.

(Springer, 2019)

TY  - 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 . .
3
1
3

Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions

Suručić, Ljiljana T.; Nastasović, Aleksandra; Onjia, Antonije E.; Janjić, Goran; Rakić, Aleksandra A.

(Belgrade : Serbian Chemical Society, 2019)

TY  - JOUR
AU  - Suručić, Ljiljana T.
AU  - Nastasović, Aleksandra
AU  - Onjia, Antonije E.
AU  - Janjić, Goran
AU  - Rakić, Aleksandra A.
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3473
AB  - Polymer-based, highly porous nanocomposites with functionalized ligands attached to the core structure are extremely efficient in the detection, removal and recovery of metals through the process of sorption. Quantum-chemical models could be helpful for sorption process analyses. The sorption of Cu(II) ions by amino-functionalized chelating macroporous copolymers poly(GMA-co-EGDMA)-amine and sorption selectivity of the subject copolymers, ethylenediamine (en), diethylenetriamine (dien) and triethylenetetramine (trien), were successfully modelled by quantum chemical calculations. Considering the crystal structures from CSD and experimental conditions during the formation of metal complexes, the most frequent mononuclear complexes are those with the tetradentate teta ligand, while binuclear complexes are formed when the metal ion is in large excess. Although the en-copolymer was the most effective functionalized one, higher maximum sorption capacities (Qmax) were observed for the dien- and trien-copolymers, due to their abilities to form binuclear complexes. The enthalpy term has the greatest contribution to the total Gibbs energy change of reaction for the formation of mononuclear Cu(II) complexes (ΔGaq), while the solvation energy of the reaction has the greatest contribution in the formation of binuclear complexes. The results of the study indicate that small amines with the ability to form binuclear complex are the best choice for functionalization of the considered copolymer.
AB  - Квантнохемијско моделовање се показало као корисна алатка за разјашњавање процеса сорпције, као и за предвиђање структуре насталих производа те сорпције. Уз помоћ квантнохемијских прорачуна успешно су моделаовани процеси сорпције Cu(II) јона и селективност тих сорпција на амино-функционализованим хелатним кополимерима поли(глицидил-метакрилат-ко-етиленгликол-диметакрилат) (поли(GMA-ко- 
-ЕGDMA)) са различитим бројем амино група у свом саставу (етилен (-en), диетилентриамин (-dien) и триетилентетраамин (-trien) кополимери). Узимајући у обзир кристалне структуре из CSD и експерименталне услове приликом формирања комплекса са Cu(II) јоном, дошли смо до закључака да су најчешће структуре мононуклеарних комплекса са тетрадентатно везаним лигандима, али да се бинуклеарни комплекси јављају
када је јон металa у вишку у односу на кополимер. Без обзира на то што је кополимер са en-лигандима најефикасније функционализован, најбоља сорпција Cu(II) јона (Qmax) се, 
ипак одиграва на dien- и trien-кополимерима. Овакав резултат је последица боље способности dien и trien лиганада за грађење бинуклеарних комплекса са Cu(II) јонима. Највећи допринос укупној промени Гибсове енергије реакције грађења мононуклеарног Cu(II) комплекса (ΔGaq) потиче од енталпијског члана. Међутим, пресудну улогу на формирање бинуклеарних комплекса има солватациона енергија. Резултати наше студије показују да су краћи амини са могућношћу формирања бинуклеарних комплекса најбољи избор приликом функционализације разматраних кополимера за потребе сорпције Cu(II) јона.
PB  - Belgrade : Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions
T1  - Дизајн аминофункционализованих хелатних макропорозних кополимера поли(гма-ко-егдма) за сорпцију Cu(ii) јона
VL  - 84
IS  - 12
SP  - 1391
EP  - 1404
DO  - 10.2298/JSC190125031S
ER  - 
@article{
author = "Suručić, Ljiljana T. and Nastasović, Aleksandra and Onjia, Antonije E. and Janjić, Goran and Rakić, Aleksandra A.",
year = "2019",
abstract = "Polymer-based, highly porous nanocomposites with functionalized ligands attached to the core structure are extremely efficient in the detection, removal and recovery of metals through the process of sorption. Quantum-chemical models could be helpful for sorption process analyses. The sorption of Cu(II) ions by amino-functionalized chelating macroporous copolymers poly(GMA-co-EGDMA)-amine and sorption selectivity of the subject copolymers, ethylenediamine (en), diethylenetriamine (dien) and triethylenetetramine (trien), were successfully modelled by quantum chemical calculations. Considering the crystal structures from CSD and experimental conditions during the formation of metal complexes, the most frequent mononuclear complexes are those with the tetradentate teta ligand, while binuclear complexes are formed when the metal ion is in large excess. Although the en-copolymer was the most effective functionalized one, higher maximum sorption capacities (Qmax) were observed for the dien- and trien-copolymers, due to their abilities to form binuclear complexes. The enthalpy term has the greatest contribution to the total Gibbs energy change of reaction for the formation of mononuclear Cu(II) complexes (ΔGaq), while the solvation energy of the reaction has the greatest contribution in the formation of binuclear complexes. The results of the study indicate that small amines with the ability to form binuclear complex are the best choice for functionalization of the considered copolymer., Квантнохемијско моделовање се показало као корисна алатка за разјашњавање процеса сорпције, као и за предвиђање структуре насталих производа те сорпције. Уз помоћ квантнохемијских прорачуна успешно су моделаовани процеси сорпције Cu(II) јона и селективност тих сорпција на амино-функционализованим хелатним кополимерима поли(глицидил-метакрилат-ко-етиленгликол-диметакрилат) (поли(GMA-ко- 
-ЕGDMA)) са различитим бројем амино група у свом саставу (етилен (-en), диетилентриамин (-dien) и триетилентетраамин (-trien) кополимери). Узимајући у обзир кристалне структуре из CSD и експерименталне услове приликом формирања комплекса са Cu(II) јоном, дошли смо до закључака да су најчешће структуре мононуклеарних комплекса са тетрадентатно везаним лигандима, али да се бинуклеарни комплекси јављају
када је јон металa у вишку у односу на кополимер. Без обзира на то што је кополимер са en-лигандима најефикасније функционализован, најбоља сорпција Cu(II) јона (Qmax) се, 
ипак одиграва на dien- и trien-кополимерима. Овакав резултат је последица боље способности dien и trien лиганада за грађење бинуклеарних комплекса са Cu(II) јонима. Највећи допринос укупној промени Гибсове енергије реакције грађења мононуклеарног Cu(II) комплекса (ΔGaq) потиче од енталпијског члана. Међутим, пресудну улогу на формирање бинуклеарних комплекса има солватациона енергија. Резултати наше студије показују да су краћи амини са могућношћу формирања бинуклеарних комплекса најбољи избор приликом функционализације разматраних кополимера за потребе сорпције Cu(II) јона.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions, Дизајн аминофункционализованих хелатних макропорозних кополимера поли(гма-ко-егдма) за сорпцију Cu(ii) јона",
volume = "84",
number = "12",
pages = "1391-1404",
doi = "10.2298/JSC190125031S"
}
Suručić, L. T., Nastasović, A., Onjia, A. E., Janjić, G.,& Rakić, A. A.. (2019). Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions. in Journal of the Serbian Chemical Society
Belgrade : Serbian Chemical Society., 84(12), 1391-1404.
https://doi.org/10.2298/JSC190125031S
Suručić LT, Nastasović A, Onjia AE, Janjić G, Rakić AA. Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions. in Journal of the Serbian Chemical Society. 2019;84(12):1391-1404.
doi:10.2298/JSC190125031S .
Suručić, Ljiljana T., Nastasović, Aleksandra, Onjia, Antonije E., Janjić, Goran, Rakić, Aleksandra A., "Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions" in Journal of the Serbian Chemical Society, 84, no. 12 (2019):1391-1404,
https://doi.org/10.2298/JSC190125031S . .
5
1
5

Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite

Suručić, Ljiljana T.; Nastasović, Aleksandra; Rakić, Aleksandra; Onjia, Antonije E.; Popović, Aleksandar R.; Janjić, Goran

(Avestia Publishing, 2019)

TY  - CONF
AU  - Suručić, Ljiljana T.
AU  - Nastasović, Aleksandra
AU  - Rakić, Aleksandra
AU  - Onjia, Antonije E.
AU  - Popović, Aleksandar R.
AU  - Janjić, Goran
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3491
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 T. and Nastasović, Aleksandra and Rakić, Aleksandra and Onjia, Antonije E. and Popović, Aleksandar R. and Janjić, Goran",
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. T., Nastasović, A., Rakić, A., Onjia, A. E., Popović, A. R.,& Janjić, G.. (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 LT, Nastasović A, Rakić A, Onjia AE, Popović AR, Janjić G. 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 T., Nastasović, Aleksandra, Rakić, Aleksandra, Onjia, Antonije E., Popović, Aleksandar R., Janjić, Goran, "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 . .
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