TY  - JOUR
AU  - Perendija, Jovana
AU  - Veličković, Zlate S.
AU  - Dražević, Ljubinka
AU  - Stojiljković, Ivana
AU  - Milčić, Miloš
AU  - Milosavljević, Milutin M.
AU  - Marinković, Aleksandar D.
AU  - Pavlović, Vladimir B.
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4830
AB  - Magnetite (MG) modified cellulose membrane (Cell-MG), obtained by reaction of 3-aminosilane and subsequently with diethylenetriaminepentaacetic acid dianhydride functionalized waste Cell fibers (Cell-NH2 and Cell-DTPA, respectively), and amino-modified diatomite was used for Azoxystrobin and Iprodione removal from water. Cell-MG membrane was structurally and morphologically characterized using FT-IR and FE-SEM techniques. The influences of operational parameters, i.e. pH, contact time, temperature, and the mass of adsorbent on adsorption and kinetics were studied in a batch system. The calculated capacities of 35.32 and 30.16 mg g-1 for Azoxystrobin and Iprodione, respectively, were obtained from non-linear Langmuir model fitting. Weber-Morris model fitting indicates the main contribution of intra-particle diffusion to overall mass transport resistance. Thermodynamic data indicate spontaneous and endothermic adsorption. The reusability of adsorbent and results from wastewater purification showed that Cell-MG could be used as general-purpose adsorbent. The adsorbent/adsorbate surface interaction was considered from the results obtained using density functional theory (DFT) and calculation of molecular electrostatic potential (MEP). Thus, a better understanding of the relation between the adsorption performances and contribution of non-specific and specific interactions to adsorption performances and design of novel adsorbent with improved properties was deduced.
PB  - Belgrade : International Institute for the Science of Sintering (IISS)
T2  - Science of Sintering
T1  - Evaluation of adsorption performance and quantum chemical modeling of pesticides removal using cell-MG hybrid adsorbent
VL  - 53
IS  - 3
SP  - 355
EP  - 378
DO  - 10.2298/SOS2103355P
ER  - 

@article{
author = "Perendija, Jovana and Veličković, Zlate S. and Dražević, Ljubinka and Stojiljković, Ivana and Milčić, Miloš and Milosavljević, Milutin M. and Marinković, Aleksandar D. and Pavlović, Vladimir B.",
year = "2021",
abstract = "Magnetite (MG) modified cellulose membrane (Cell-MG), obtained by reaction of 3-aminosilane and subsequently with diethylenetriaminepentaacetic acid dianhydride functionalized waste Cell fibers (Cell-NH2 and Cell-DTPA, respectively), and amino-modified diatomite was used for Azoxystrobin and Iprodione removal from water. Cell-MG membrane was structurally and morphologically characterized using FT-IR and FE-SEM techniques. The influences of operational parameters, i.e. pH, contact time, temperature, and the mass of adsorbent on adsorption and kinetics were studied in a batch system. The calculated capacities of 35.32 and 30.16 mg g-1 for Azoxystrobin and Iprodione, respectively, were obtained from non-linear Langmuir model fitting. Weber-Morris model fitting indicates the main contribution of intra-particle diffusion to overall mass transport resistance. Thermodynamic data indicate spontaneous and endothermic adsorption. The reusability of adsorbent and results from wastewater purification showed that Cell-MG could be used as general-purpose adsorbent. The adsorbent/adsorbate surface interaction was considered from the results obtained using density functional theory (DFT) and calculation of molecular electrostatic potential (MEP). Thus, a better understanding of the relation between the adsorption performances and contribution of non-specific and specific interactions to adsorption performances and design of novel adsorbent with improved properties was deduced.",
publisher = "Belgrade : International Institute for the Science of Sintering (IISS)",
journal = "Science of Sintering",
title = "Evaluation of adsorption performance and quantum chemical modeling of pesticides removal using cell-MG hybrid adsorbent",
volume = "53",
number = "3",
pages = "355-378",
doi = "10.2298/SOS2103355P"
}

Perendija, J., Veličković, Z. S., Dražević, L., Stojiljković, I., Milčić, M., Milosavljević, M. M., Marinković, A. D.,& Pavlović, V. B.. (2021). Evaluation of adsorption performance and quantum chemical modeling of pesticides removal using cell-MG hybrid adsorbent. in Science of Sintering
Belgrade : International Institute for the Science of Sintering (IISS)., 53(3), 355-378.
https://doi.org/10.2298/SOS2103355P

Perendija J, Veličković ZS, Dražević L, Stojiljković I, Milčić M, Milosavljević MM, Marinković AD, Pavlović VB. Evaluation of adsorption performance and quantum chemical modeling of pesticides removal using cell-MG hybrid adsorbent. in Science of Sintering. 2021;53(3):355-378.
doi:10.2298/SOS2103355P .

Perendija, Jovana, Veličković, Zlate S., Dražević, Ljubinka, Stojiljković, Ivana, Milčić, Miloš, Milosavljević, Milutin M., Marinković, Aleksandar D., Pavlović, Vladimir B., "Evaluation of adsorption performance and quantum chemical modeling of pesticides removal using cell-MG hybrid adsorbent" in Science of Sintering, 53, no. 3 (2021):355-378,
https://doi.org/10.2298/SOS2103355P . .

TY  - JOUR
AU  - Mrđan, Gorana S.
AU  - Vastag, Gyöngyi Gy.
AU  - Škorić, Dušan
AU  - Radanović, Mirjana M.
AU  - Verbić, Tatjana
AU  - Milčić, Miloš
AU  - Stojiljković, Ivana N.
AU  - Marković, Olivera
AU  - Matijević, Borko
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4055
AB  - Derivatives of thiocarbohydrazone studied so far have shown great biological activity such as antioxidant, antimicrobial, and
anticancer.Most of these compounds are bis-substituted derivatives,while monothiocarbohydrazones are much less investigated.
Еighteen monothiocarbohydrazones were synthesized and subjected to physicochemical characterization in order to facilitate the
examination of their potential biological activity and application in future studies. The structure of synthesized derivatives was
confirmed with NMR and FT–IR spectroscopy, and with elemental analysis. For one of the compounds, single-crystal X-ray
diffraction analysis was performed. Specific and non-specific molecular interactions were interpreted by LSER principles, using
Catalan’s model. For additional information about the dominance and influence of the interactions presented, correlations with
Hansen’s solubility parameters were calculated. Influence of the type and position of the substituent on absorption maxima was
determined with LFER (linear free-energy relationship) principles, using Hammett’s equation. Acidity constants of the synthesized
compounds were theoretically calculated and experimentally determined. Moreover, the excitation of a molecule by a
photon of UV–Vis light was interpreted by time-dependent density functional theory (TD–DFT) calculations of UV absorption
bands, and intramolecular charge transfer (ICT) was quantified by calculations of the charge transfer distances (DCT).
PB  - Springer
T2  - Structural Chemistry
T1  - Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives
DO  - 10.1007/s11224-020-01700-y
ER  - 

@article{
author = "Mrđan, Gorana S. and Vastag, Gyöngyi Gy. and Škorić, Dušan and Radanović, Mirjana M. and Verbić, Tatjana and Milčić, Miloš and Stojiljković, Ivana N. and Marković, Olivera and Matijević, Borko",
year = "2021",
abstract = "Derivatives of thiocarbohydrazone studied so far have shown great biological activity such as antioxidant, antimicrobial, and
anticancer.Most of these compounds are bis-substituted derivatives,while monothiocarbohydrazones are much less investigated.
Еighteen monothiocarbohydrazones were synthesized and subjected to physicochemical characterization in order to facilitate the
examination of their potential biological activity and application in future studies. The structure of synthesized derivatives was
confirmed with NMR and FT–IR spectroscopy, and with elemental analysis. For one of the compounds, single-crystal X-ray
diffraction analysis was performed. Specific and non-specific molecular interactions were interpreted by LSER principles, using
Catalan’s model. For additional information about the dominance and influence of the interactions presented, correlations with
Hansen’s solubility parameters were calculated. Influence of the type and position of the substituent on absorption maxima was
determined with LFER (linear free-energy relationship) principles, using Hammett’s equation. Acidity constants of the synthesized
compounds were theoretically calculated and experimentally determined. Moreover, the excitation of a molecule by a
photon of UV–Vis light was interpreted by time-dependent density functional theory (TD–DFT) calculations of UV absorption
bands, and intramolecular charge transfer (ICT) was quantified by calculations of the charge transfer distances (DCT).",
publisher = "Springer",
journal = "Structural Chemistry",
title = "Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives",
doi = "10.1007/s11224-020-01700-y"
}

Mrđan, G. S., Vastag, G. Gy., Škorić, D., Radanović, M. M., Verbić, T., Milčić, M., Stojiljković, I. N., Marković, O.,& Matijević, B.. (2021). Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives. in Structural Chemistry
Springer..
https://doi.org/10.1007/s11224-020-01700-y

Mrđan GS, Vastag GG, Škorić D, Radanović MM, Verbić T, Milčić M, Stojiljković IN, Marković O, Matijević B. Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives. in Structural Chemistry. 2021;.
doi:10.1007/s11224-020-01700-y .

Mrđan, Gorana S., Vastag, Gyöngyi Gy., Škorić, Dušan, Radanović, Mirjana M., Verbić, Tatjana, Milčić, Miloš, Stojiljković, Ivana N., Marković, Olivera, Matijević, Borko, "Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives" in Structural Chemistry (2021),
https://doi.org/10.1007/s11224-020-01700-y . .