TY  - JOUR
AU  - Stojiljković, Ivana
AU  - Rančić, Milica
AU  - Marinković, Aleksandar D.
AU  - Cvijetić, Ilija N.
AU  - Milcić, Miloš K.
PY  - 2021
UR  - https://omorika.sfb.bg.ac.rs/handle/123456789/1245
AB  - Electronic interactions in donor-pi-linker-acceptor systems with barbituric acid as an electron acceptor and possible electron donor were investigated to screen promising candidates with a push-pull character based on experimental and quantum chemical studies. The tautomeric properties of 5-benzylidenebarbituric acid derivatives were studied with NMR spectra, spectrophotometric determination of the pKa values, and quantum chemical calculations. Linear solvation energy relationships (LSER) and linear free energy relationships (LFER) were applied to the spectral data - UV frequencies and C-13 NMR chemical shifts. The experimental studies of the nature of the ground and excited state of investigated compounds were successfully interpreted using a computational chemistry approach including ab initio MP2 geometry optimization and time-dependent DFT calculations of excited states. Quantification of the push-pull character of barbituric acid derivatives was performed by the (CNMR)-C-13 chemical shift differences, Mayer pi bond order analysis, hole-electron distribution analysis, and calculations of intramolecular charge transfer (ICT) indices. The results obtained show, that when coupled with a strong electron-donor, barbituric acid can act as the electron-acceptor in push-pull systems, and when coupled with a strong electron-acceptor, barbituric acid can act as the weak electron-donor.
T2  - Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
T1  - Assessing the potential of para-donor and para-acceptor substituted 5-benzylidenebarbituric acid derivatives as push-pull electronic systems: Experimental and quantum chemical study
VL  - 253
DO  - 10.1016/j.saa.2021.119576
UR  - conv_1538
ER  - 

@article{
author = "Stojiljković, Ivana and Rančić, Milica and Marinković, Aleksandar D. and Cvijetić, Ilija N. and Milcić, Miloš K.",
year = "2021",
abstract = "Electronic interactions in donor-pi-linker-acceptor systems with barbituric acid as an electron acceptor and possible electron donor were investigated to screen promising candidates with a push-pull character based on experimental and quantum chemical studies. The tautomeric properties of 5-benzylidenebarbituric acid derivatives were studied with NMR spectra, spectrophotometric determination of the pKa values, and quantum chemical calculations. Linear solvation energy relationships (LSER) and linear free energy relationships (LFER) were applied to the spectral data - UV frequencies and C-13 NMR chemical shifts. The experimental studies of the nature of the ground and excited state of investigated compounds were successfully interpreted using a computational chemistry approach including ab initio MP2 geometry optimization and time-dependent DFT calculations of excited states. Quantification of the push-pull character of barbituric acid derivatives was performed by the (CNMR)-C-13 chemical shift differences, Mayer pi bond order analysis, hole-electron distribution analysis, and calculations of intramolecular charge transfer (ICT) indices. The results obtained show, that when coupled with a strong electron-donor, barbituric acid can act as the electron-acceptor in push-pull systems, and when coupled with a strong electron-acceptor, barbituric acid can act as the weak electron-donor.",
journal = "Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy",
title = "Assessing the potential of para-donor and para-acceptor substituted 5-benzylidenebarbituric acid derivatives as push-pull electronic systems: Experimental and quantum chemical study",
volume = "253",
doi = "10.1016/j.saa.2021.119576",
url = "conv_1538"
}

Stojiljković, I., Rančić, M., Marinković, A. D., Cvijetić, I. N.,& Milcić, M. K.. (2021). Assessing the potential of para-donor and para-acceptor substituted 5-benzylidenebarbituric acid derivatives as push-pull electronic systems: Experimental and quantum chemical study. in Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, 253.
https://doi.org/10.1016/j.saa.2021.119576
conv_1538

Stojiljković I, Rančić M, Marinković AD, Cvijetić IN, Milcić MK. Assessing the potential of para-donor and para-acceptor substituted 5-benzylidenebarbituric acid derivatives as push-pull electronic systems: Experimental and quantum chemical study. in Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy. 2021;253.
doi:10.1016/j.saa.2021.119576
conv_1538 .

Stojiljković, Ivana, Rančić, Milica, Marinković, Aleksandar D., Cvijetić, Ilija N., Milcić, Miloš K., "Assessing the potential of para-donor and para-acceptor substituted 5-benzylidenebarbituric acid derivatives as push-pull electronic systems: Experimental and quantum chemical study" in Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, 253 (2021),
https://doi.org/10.1016/j.saa.2021.119576 .,
conv_1538 .

TY  - JOUR
AU  - Milosavljević, Milutin M.
AU  - Marinković, Aleksandar D.
AU  - Rančić, Milica
AU  - Milentijević, Goran
AU  - Bogdanović, Aleksandra
AU  - Cvijetić, Ilija N.
AU  - Guresić, Dejan
PY  - 2020
UR  - https://omorika.sfb.bg.ac.rs/handle/123456789/1151
AB  - An optimal laboratory two-step procedure was developed for sodium/potassium O-alkyl carbonodithioate (sodium/potassium alkyl xanthates) production in the form of aqueous solutions. Sodium isopropyl xanthate (Na-iPrX), as the most effective salt in a real ore flotation process, was also produced at an industrial level and introduced as a collector for copper ores. In order to reduce toxicity of the flotation process and improve sustainability by minimising environmental impacts, collector efficiency and selectivity in the flotation process were studied in relation to possible synergism of xanthates combined with the derived biomass and biodegradable green reagents levulinic acid, 5-hydroxymethyl-2-furanacrylic acid (HMFA), and condensation product of hydroxymethylfurfural and levulinic acid. Optimal content of 30% of HMFA in the collector pointed to the possibility of substitution of commercial xanthate collector without significantly affecting its efficiency/selectivity. The density functional theory (DFT) calculations provided insights into the interaction mechanism of Na-iPrX and HMFA with cooper. The benefits of the presented method highlight production simplicity, mild reaction conditions, high purity and yield of products, no by-products, and technological applicability on an industrial scale.
T2  - Minerals
T1  - New Eco-Friendly Xanthate-Based Flotation Agents
IS  - 4
VL  - 10
DO  - 10.3390/min10040350
UR  - conv_1491
ER  - 

@article{
author = "Milosavljević, Milutin M. and Marinković, Aleksandar D. and Rančić, Milica and Milentijević, Goran and Bogdanović, Aleksandra and Cvijetić, Ilija N. and Guresić, Dejan",
year = "2020",
abstract = "An optimal laboratory two-step procedure was developed for sodium/potassium O-alkyl carbonodithioate (sodium/potassium alkyl xanthates) production in the form of aqueous solutions. Sodium isopropyl xanthate (Na-iPrX), as the most effective salt in a real ore flotation process, was also produced at an industrial level and introduced as a collector for copper ores. In order to reduce toxicity of the flotation process and improve sustainability by minimising environmental impacts, collector efficiency and selectivity in the flotation process were studied in relation to possible synergism of xanthates combined with the derived biomass and biodegradable green reagents levulinic acid, 5-hydroxymethyl-2-furanacrylic acid (HMFA), and condensation product of hydroxymethylfurfural and levulinic acid. Optimal content of 30% of HMFA in the collector pointed to the possibility of substitution of commercial xanthate collector without significantly affecting its efficiency/selectivity. The density functional theory (DFT) calculations provided insights into the interaction mechanism of Na-iPrX and HMFA with cooper. The benefits of the presented method highlight production simplicity, mild reaction conditions, high purity and yield of products, no by-products, and technological applicability on an industrial scale.",
journal = "Minerals",
title = "New Eco-Friendly Xanthate-Based Flotation Agents",
number = "4",
volume = "10",
doi = "10.3390/min10040350",
url = "conv_1491"
}

Milosavljević, M. M., Marinković, A. D., Rančić, M., Milentijević, G., Bogdanović, A., Cvijetić, I. N.,& Guresić, D.. (2020). New Eco-Friendly Xanthate-Based Flotation Agents. in Minerals, 10(4).
https://doi.org/10.3390/min10040350
conv_1491

Milosavljević MM, Marinković AD, Rančić M, Milentijević G, Bogdanović A, Cvijetić IN, Guresić D. New Eco-Friendly Xanthate-Based Flotation Agents. in Minerals. 2020;10(4).
doi:10.3390/min10040350
conv_1491 .

Milosavljević, Milutin M., Marinković, Aleksandar D., Rančić, Milica, Milentijević, Goran, Bogdanović, Aleksandra, Cvijetić, Ilija N., Guresić, Dejan, "New Eco-Friendly Xanthate-Based Flotation Agents" in Minerals, 10, no. 4 (2020),
https://doi.org/10.3390/min10040350 .,
conv_1491 .