TY  - CONF
AU  - Popadić, Marko
AU  - Marinović, Sanja
AU  - Mudrinić, Tihana
AU  - Milutinović Nikolić, Aleksandra
AU  - Banković, Predrag
AU  - Đorđević, Ivana
AU  - Janjić, Goran
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6286
AB  - Degradation of tartrazine in presence of cobalt activated Oxone® (potassium peroxymonosulfate) was investigated. Aluminium pillared clay acted as a support for catalytically active Co2+. Oxone® was a precursor of SO4˙ˉ radical anions. Along with decolorization of tartrazine solution, the degradation of tartrazine and formation of oxidation products was monitored using UV-Vis spectroscopy. Quantum chemical calculations were performed in order to predict UV-Vis spectra. Different models were tested, and the results of calculation have shown that the combination of TPSS-D3 method and aug-cc-pVDZ basis set is quite satisfactory level of theory. The experimentally obtained peaks that arose during degradation were identified using this method.
PB  - Society of Physical Chemists of Serbia
C3  - Proceedings - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2021, September 20-24 2021, Belgrade, Serbia
T1  - Application of quantum chemical calculation in defining peaks in uv-vis spectra of oxidative tartrazine degradation
VL  - I
SP  - 132
EP  - 134
UR  - https://hdl.handle.net/21.15107/rcub_cer_6286
ER  - 

@conference{
author = "Popadić, Marko and Marinović, Sanja and Mudrinić, Tihana and Milutinović Nikolić, Aleksandra and Banković, Predrag and Đorđević, Ivana and Janjić, Goran",
year = "2021",
abstract = "Degradation of tartrazine in presence of cobalt activated Oxone® (potassium peroxymonosulfate) was investigated. Aluminium pillared clay acted as a support for catalytically active Co2+. Oxone® was a precursor of SO4˙ˉ radical anions. Along with decolorization of tartrazine solution, the degradation of tartrazine and formation of oxidation products was monitored using UV-Vis spectroscopy. Quantum chemical calculations were performed in order to predict UV-Vis spectra. Different models were tested, and the results of calculation have shown that the combination of TPSS-D3 method and aug-cc-pVDZ basis set is quite satisfactory level of theory. The experimentally obtained peaks that arose during degradation were identified using this method.",
publisher = "Society of Physical Chemists of Serbia",
journal = "Proceedings - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2021, September 20-24 2021, Belgrade, Serbia",
title = "Application of quantum chemical calculation in defining peaks in uv-vis spectra of oxidative tartrazine degradation",
volume = "I",
pages = "132-134",
url = "https://hdl.handle.net/21.15107/rcub_cer_6286"
}

Popadić, M., Marinović, S., Mudrinić, T., Milutinović Nikolić, A., Banković, P., Đorđević, I.,& Janjić, G.. (2021). Application of quantum chemical calculation in defining peaks in uv-vis spectra of oxidative tartrazine degradation. in Proceedings - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2021, September 20-24 2021, Belgrade, Serbia
Society of Physical Chemists of Serbia., I, 132-134.
https://hdl.handle.net/21.15107/rcub_cer_6286

Popadić M, Marinović S, Mudrinić T, Milutinović Nikolić A, Banković P, Đorđević I, Janjić G. Application of quantum chemical calculation in defining peaks in uv-vis spectra of oxidative tartrazine degradation. in Proceedings - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2021, September 20-24 2021, Belgrade, Serbia. 2021;I:132-134.
https://hdl.handle.net/21.15107/rcub_cer_6286 .

Popadić, Marko, Marinović, Sanja, Mudrinić, Tihana, Milutinović Nikolić, Aleksandra, Banković, Predrag, Đorđević, Ivana, Janjić, Goran, "Application of quantum chemical calculation in defining peaks in uv-vis spectra of oxidative tartrazine degradation" in Proceedings - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2021, September 20-24 2021, Belgrade, Serbia, I (2021):132-134,
https://hdl.handle.net/21.15107/rcub_cer_6286 .

TY  - JOUR
AU  - Popadić, Marko
AU  - Marinović, Sanja
AU  - Mudrinić, Tihana
AU  - Milutinović Nikolić, Aleksandra
AU  - Banković, Predrag
AU  - Đorđević, Ivana
AU  - Janjić, Goran
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4728
AB  - The degradation of tartrazine in the presence of cobalt activated Oxone® (potassium peroxymonosulfate) was investigated at different initial pH values. Aluminum pillared clay had the role of a support for catalytically active cobalt oxide species. The degradation of tartrazine and the formation of a mixture of degradation products were monitored using the Ultraviolet–Visible (UV–Vis) spectroscopy and gas chromatography–mass spectrometry (GC-MS). The exact qualitative composition of this mixture and the determination of the most probable mechanism of degradation (the primary goal) were obtained using GC-MS. Besides, the main reaction pathway (reaction with SO4˙ˉ radical anion) and secondary pathways were proposed depending on the pH value. At pH = 6 the reaction with HO˙ radical was proposed. At pH = 11 decarboxilation was suggested as the first step of the secondary proposed reaction pathway. The combination of results acquired from the deconvolution of UV–Vis spectra and the theoretical UV–Vis spectra of degradation products, whose occurrence was predicted by quantum-chemical calculations, was proven to be beneficial for the identification of tartrazine degradation products and for defining UV–Vis predictors of particular degradation steps. An additional contribution of this paper, from the reactivity aspect, was the establishment of the critical structural demand for the radical degradation of any diazo compound. The existence of a hydrogen atom bound to a diazo group was found to be the essential prerequisite for the radical cleavage of diazo compounds.
PB  - Elsevier
T2  - Chemosphere
T1  - A novel approach in revealing mechanisms and particular step predictors of pH dependent tartrazine catalytic degradation in presence of Oxone®
VL  - 281
SP  - 130806
DO  - 10.1016/j.chemosphere.2021.130806
ER  - 

@article{
author = "Popadić, Marko and Marinović, Sanja and Mudrinić, Tihana and Milutinović Nikolić, Aleksandra and Banković, Predrag and Đorđević, Ivana and Janjić, Goran",
year = "2021",
abstract = "The degradation of tartrazine in the presence of cobalt activated Oxone® (potassium peroxymonosulfate) was investigated at different initial pH values. Aluminum pillared clay had the role of a support for catalytically active cobalt oxide species. The degradation of tartrazine and the formation of a mixture of degradation products were monitored using the Ultraviolet–Visible (UV–Vis) spectroscopy and gas chromatography–mass spectrometry (GC-MS). The exact qualitative composition of this mixture and the determination of the most probable mechanism of degradation (the primary goal) were obtained using GC-MS. Besides, the main reaction pathway (reaction with SO4˙ˉ radical anion) and secondary pathways were proposed depending on the pH value. At pH = 6 the reaction with HO˙ radical was proposed. At pH = 11 decarboxilation was suggested as the first step of the secondary proposed reaction pathway. The combination of results acquired from the deconvolution of UV–Vis spectra and the theoretical UV–Vis spectra of degradation products, whose occurrence was predicted by quantum-chemical calculations, was proven to be beneficial for the identification of tartrazine degradation products and for defining UV–Vis predictors of particular degradation steps. An additional contribution of this paper, from the reactivity aspect, was the establishment of the critical structural demand for the radical degradation of any diazo compound. The existence of a hydrogen atom bound to a diazo group was found to be the essential prerequisite for the radical cleavage of diazo compounds.",
publisher = "Elsevier",
journal = "Chemosphere",
title = "A novel approach in revealing mechanisms and particular step predictors of pH dependent tartrazine catalytic degradation in presence of Oxone®",
volume = "281",
pages = "130806",
doi = "10.1016/j.chemosphere.2021.130806"
}

Popadić, M., Marinović, S., Mudrinić, T., Milutinović Nikolić, A., Banković, P., Đorđević, I.,& Janjić, G.. (2021). A novel approach in revealing mechanisms and particular step predictors of pH dependent tartrazine catalytic degradation in presence of Oxone®. in Chemosphere
Elsevier., 281, 130806.
https://doi.org/10.1016/j.chemosphere.2021.130806

Popadić M, Marinović S, Mudrinić T, Milutinović Nikolić A, Banković P, Đorđević I, Janjić G. A novel approach in revealing mechanisms and particular step predictors of pH dependent tartrazine catalytic degradation in presence of Oxone®. in Chemosphere. 2021;281:130806.
doi:10.1016/j.chemosphere.2021.130806 .

Popadić, Marko, Marinović, Sanja, Mudrinić, Tihana, Milutinović Nikolić, Aleksandra, Banković, Predrag, Đorđević, Ivana, Janjić, Goran, "A novel approach in revealing mechanisms and particular step predictors of pH dependent tartrazine catalytic degradation in presence of Oxone®" in Chemosphere, 281 (2021):130806,
https://doi.org/10.1016/j.chemosphere.2021.130806 . .

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 .

TY  - JOUR
AU  - Đorđević, Ivana S.
AU  - Popadić, Marko
AU  - Sarvan, Mirjana
AU  - Petković - Benazzouz, Marija
AU  - Janjić, Goran
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3474
AB  - Statistical analysis of data from crystal structures extracted from the Cambridge Structural Database (CSD) has shown that S and Se atoms display a similar tendency towards specific types of interaction if they are part of a fragment that corresponds to the side chains of cysteine (Cys), methionine (Met) selenocysteine (Sec) and selenomethionine (Mse). The most numerous are structures with C-H..Se and C-H..S interactions (∼80%), notably less numerous are structures with Se..Se and S..S interactions (∼5%), and Se..π and S..π interactions are the least numerous. The results of quantum-chemical calculations have indicated that C-H..Se (∼-0.8 kcal mol-1) and C-H..S interactions are weaker than the most stable parallel interaction (∼-3.3 kcal mol-1) and electrostatic interactions of σ/π type (∼-2.6 kcal mol-1). Their significant presence can be explained by the abundance of CH groups compared with the numbers of Se and S atoms in the crystal structures, and also by the influence of substituents bonded to the Se or S atom that further reduce their possibilities for interacting with species from the environment. This can also offer an explanation as to why O-H..Se (∼-4.4 kcal mol-1) and N-H..Se interactions (∼-2.2 kcal mol-1) are less numerous. Docking studies revealed that S and Se rarely participate in interactions with the amino acid residues of target enzymes, mostly because those residues preferentially interact with the substituents bonded to Se and S. The differences between Se and S ligands in the number and positions of their binding sites are more pronounced if the substituents are polar and if there are more Se/S atoms in the ligand.
PB  - International Union of Crystallography
T2  - Acta Crystallographica. Section B: Structural Science Crystal Engineering and Materials
T1  - Supramolecular insight into the substitution of sulfur by selenium, based on crystal structures, quantum-chemical calculations and biosystem recognition
VL  - 76
SP  - 122
EP  - 136
DO  - 10.1107/S2052520619016287
ER  - 

@article{
author = "Đorđević, Ivana S. and Popadić, Marko and Sarvan, Mirjana and Petković - Benazzouz, Marija and Janjić, Goran",
year = "2020",
abstract = "Statistical analysis of data from crystal structures extracted from the Cambridge Structural Database (CSD) has shown that S and Se atoms display a similar tendency towards specific types of interaction if they are part of a fragment that corresponds to the side chains of cysteine (Cys), methionine (Met) selenocysteine (Sec) and selenomethionine (Mse). The most numerous are structures with C-H..Se and C-H..S interactions (∼80%), notably less numerous are structures with Se..Se and S..S interactions (∼5%), and Se..π and S..π interactions are the least numerous. The results of quantum-chemical calculations have indicated that C-H..Se (∼-0.8 kcal mol-1) and C-H..S interactions are weaker than the most stable parallel interaction (∼-3.3 kcal mol-1) and electrostatic interactions of σ/π type (∼-2.6 kcal mol-1). Their significant presence can be explained by the abundance of CH groups compared with the numbers of Se and S atoms in the crystal structures, and also by the influence of substituents bonded to the Se or S atom that further reduce their possibilities for interacting with species from the environment. This can also offer an explanation as to why O-H..Se (∼-4.4 kcal mol-1) and N-H..Se interactions (∼-2.2 kcal mol-1) are less numerous. Docking studies revealed that S and Se rarely participate in interactions with the amino acid residues of target enzymes, mostly because those residues preferentially interact with the substituents bonded to Se and S. The differences between Se and S ligands in the number and positions of their binding sites are more pronounced if the substituents are polar and if there are more Se/S atoms in the ligand.",
publisher = "International Union of Crystallography",
journal = "Acta Crystallographica. Section B: Structural Science Crystal Engineering and Materials",
title = "Supramolecular insight into the substitution of sulfur by selenium, based on crystal structures, quantum-chemical calculations and biosystem recognition",
volume = "76",
pages = "122-136",
doi = "10.1107/S2052520619016287"
}

Đorđević, I. S., Popadić, M., Sarvan, M., Petković - Benazzouz, M.,& Janjić, G.. (2020). Supramolecular insight into the substitution of sulfur by selenium, based on crystal structures, quantum-chemical calculations and biosystem recognition. in Acta Crystallographica. Section B: Structural Science Crystal Engineering and Materials
International Union of Crystallography., 76, 122-136.
https://doi.org/10.1107/S2052520619016287

Đorđević IS, Popadić M, Sarvan M, Petković - Benazzouz M, Janjić G. Supramolecular insight into the substitution of sulfur by selenium, based on crystal structures, quantum-chemical calculations and biosystem recognition. in Acta Crystallographica. Section B: Structural Science Crystal Engineering and Materials. 2020;76:122-136.
doi:10.1107/S2052520619016287 .

Đorđević, Ivana S., Popadić, Marko, Sarvan, Mirjana, Petković - Benazzouz, Marija, Janjić, Goran, "Supramolecular insight into the substitution of sulfur by selenium, based on crystal structures, quantum-chemical calculations and biosystem recognition" in Acta Crystallographica. Section B: Structural Science Crystal Engineering and Materials, 76 (2020):122-136,
https://doi.org/10.1107/S2052520619016287 . .