TY  - JOUR
AU  - Ostojić, Bojana
AU  - Stanković, Branislav
AU  - Đorđević, Dragana
AU  - Schwerdtfeger, Peter
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5350
AB  - CO2 capture, conversion and storage belong to the holy grail of environmental science. We therefore explore an important photochemical hydride transfer reaction of benzimidazoline derivatives with CO2 in a polar solvent (dimethylsulfoxide) by quantum-chemical methods. While the excited electronic state undergoing hydride transfer to formate (HCOO−) shows a higher reaction path barrier compared to the ground state, a charge-transfer can occur in the near-UV region with nearly barrierless access to the products involving a conical intersection between both electronic states. Such radiationless decay through the hydride transfer reaction and formation of HCCO−via excited electronic states in suitable organic compounds opens the way for future photochemical CO2 reduction. We provide a detailed analysis for the chemical CO2 reduction to the formate anion for 15 different benzimidazoline derivatives in terms of thermodynamic hydricities (ΔGH), activation free energies (ΔG‡HT), and reaction free energies (ΔGrxn) for the chosen solvent dimethylsulfoxide at the level of density functional theory. The calculated hydricities are in the range from 35.0 to 42.0 kcal mol−1i.e. the species possess strong hydride donor abilities required for the CO2 reduction to formate, characterized by relatively low activation free energies between 18.5 and 22.2 kcal mol−1. The regeneration of the benzimidazoline can be achieved electrochemically.
PB  - Elsevier
T2  - Physical Chemistry Chemical Physics
T1  - Light-driven reduction of CO2: thermodynamics and kinetics of hydride transfer reactions in benzimidazoline derivatives
VL  - 24
IS  - 34
SP  - 20357
EP  - 20370
DO  - 10.1039/d2cp02867k
ER  - 

@article{
author = "Ostojić, Bojana and Stanković, Branislav and Đorđević, Dragana and Schwerdtfeger, Peter",
year = "2022",
abstract = "CO2 capture, conversion and storage belong to the holy grail of environmental science. We therefore explore an important photochemical hydride transfer reaction of benzimidazoline derivatives with CO2 in a polar solvent (dimethylsulfoxide) by quantum-chemical methods. While the excited electronic state undergoing hydride transfer to formate (HCOO−) shows a higher reaction path barrier compared to the ground state, a charge-transfer can occur in the near-UV region with nearly barrierless access to the products involving a conical intersection between both electronic states. Such radiationless decay through the hydride transfer reaction and formation of HCCO−via excited electronic states in suitable organic compounds opens the way for future photochemical CO2 reduction. We provide a detailed analysis for the chemical CO2 reduction to the formate anion for 15 different benzimidazoline derivatives in terms of thermodynamic hydricities (ΔGH), activation free energies (ΔG‡HT), and reaction free energies (ΔGrxn) for the chosen solvent dimethylsulfoxide at the level of density functional theory. The calculated hydricities are in the range from 35.0 to 42.0 kcal mol−1i.e. the species possess strong hydride donor abilities required for the CO2 reduction to formate, characterized by relatively low activation free energies between 18.5 and 22.2 kcal mol−1. The regeneration of the benzimidazoline can be achieved electrochemically.",
publisher = "Elsevier",
journal = "Physical Chemistry Chemical Physics",
title = "Light-driven reduction of CO2: thermodynamics and kinetics of hydride transfer reactions in benzimidazoline derivatives",
volume = "24",
number = "34",
pages = "20357-20370",
doi = "10.1039/d2cp02867k"
}

Ostojić, B., Stanković, B., Đorđević, D.,& Schwerdtfeger, P.. (2022). Light-driven reduction of CO2: thermodynamics and kinetics of hydride transfer reactions in benzimidazoline derivatives. in Physical Chemistry Chemical Physics
Elsevier., 24(34), 20357-20370.
https://doi.org/10.1039/d2cp02867k

Ostojić B, Stanković B, Đorđević D, Schwerdtfeger P. Light-driven reduction of CO2: thermodynamics and kinetics of hydride transfer reactions in benzimidazoline derivatives. in Physical Chemistry Chemical Physics. 2022;24(34):20357-20370.
doi:10.1039/d2cp02867k .

Ostojić, Bojana, Stanković, Branislav, Đorđević, Dragana, Schwerdtfeger, Peter, "Light-driven reduction of CO2: thermodynamics and kinetics of hydride transfer reactions in benzimidazoline derivatives" in Physical Chemistry Chemical Physics, 24, no. 34 (2022):20357-20370,
https://doi.org/10.1039/d2cp02867k . .

TY  - JOUR
AU  - Stankovic, Branislav
AU  - Ostojić, Bojana
AU  - Gruden, Maja
AU  - Popović, Aleksandar R.
AU  - Đorđević, Dragana
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1897
AB  - For all dimethylnaphthalenes (DMNs) the transition from a planar ring conformation to a nonplanar one results in energy increase in the range 1.7-2.4 kcal/mol. There is a linear relationship between averaged rigidity constant and relative energy of DMNs. The relative stability of DMNs does not follow the aromatic stabilization based on NICS values. The ETS-NOCV analysis shows that more efficient bonding in the pi-electron system is the origin of enhanced stability in laterally substituted (CH3, Cl and NO2) naphthalenes. The results for C-aryl-CH3 system indicate more steric repulsion in going from 2,7-DMN to 1,8-DMN following the increase of relative energies.
PB  - Elsevier
T2  - Chemical Physics Letters
T1  - Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method
VL  - 661
SP  - 136
EP  - 142
DO  - 10.1016/j.cplett.2016.08.056
ER  - 

@article{
author = "Stankovic, Branislav and Ostojić, Bojana and Gruden, Maja and Popović, Aleksandar R. and Đorđević, Dragana",
year = "2016",
abstract = "For all dimethylnaphthalenes (DMNs) the transition from a planar ring conformation to a nonplanar one results in energy increase in the range 1.7-2.4 kcal/mol. There is a linear relationship between averaged rigidity constant and relative energy of DMNs. The relative stability of DMNs does not follow the aromatic stabilization based on NICS values. The ETS-NOCV analysis shows that more efficient bonding in the pi-electron system is the origin of enhanced stability in laterally substituted (CH3, Cl and NO2) naphthalenes. The results for C-aryl-CH3 system indicate more steric repulsion in going from 2,7-DMN to 1,8-DMN following the increase of relative energies.",
publisher = "Elsevier",
journal = "Chemical Physics Letters",
title = "Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method",
volume = "661",
pages = "136-142",
doi = "10.1016/j.cplett.2016.08.056"
}

Stankovic, B., Ostojić, B., Gruden, M., Popović, A. R.,& Đorđević, D.. (2016). Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method. in Chemical Physics Letters
Elsevier., 661, 136-142.
https://doi.org/10.1016/j.cplett.2016.08.056

Stankovic B, Ostojić B, Gruden M, Popović AR, Đorđević D. Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method. in Chemical Physics Letters. 2016;661:136-142.
doi:10.1016/j.cplett.2016.08.056 .

Stankovic, Branislav, Ostojić, Bojana, Gruden, Maja, Popović, Aleksandar R., Đorđević, Dragana, "Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method" in Chemical Physics Letters, 661 (2016):136-142,
https://doi.org/10.1016/j.cplett.2016.08.056 . .

TY  - JOUR
AU  - Stankovic, Branislav
AU  - Ostojić, Bojana
AU  - Popović, Aleksandar R.
AU  - Gruden, Maja
AU  - Đorđević, Dragana
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1917
AB  - In this study we present a theoretical investigation of the molecular properties of nitrodibenzofurans (NDFs) and dinitrodibenzofurans (DNDFs) and their relation to mutagenic activity. Equilibrium geometries, relative energies, vertical ionization potentials (IP), vertical electron activities (EA), electronic dipole polarizabilities, and dipole moments of all NDFs and three DNDFs calculated by Density Functional Theory (DFT) methods are reported. The Ziegler/Rauk Energy Decomposition Analysis (EDA) is employed for a direct estimate of the variations of the orbital interaction and steric repulsion terms corresponding to the nitro group and the oxygen of the central ring of NDFs. The results indicate differences among NDF isomers for the cleavage of the related bonds and steric effects in the active site. The results show a good linear relationship between polarizability ( LT alpha>), anisotropy of polarizability (Delta alpha), the summation of IR intensities (Sigma I-IR) and the summation of Raman activities (Sigma A(Raman)) over all 3N-6 vibrational modes and experimental mutagenic activities of NDF isomers in Salmonella typhimurium TA98 strain. The polarizability changes with respect to the nu(sNO+CN) vibrational mode are in correlation with the mutagenic activities of NDFs and suggest that intermolecular interactions are favoured along this coordinate.
PB  - Elsevier
T2  - Journal of Hazardous Materials
T1  - Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity
VL  - 318
SP  - 623
EP  - 630
DO  - 10.1016/j.jhazmat.2016.07.035
ER  - 

@article{
author = "Stankovic, Branislav and Ostojić, Bojana and Popović, Aleksandar R. and Gruden, Maja and Đorđević, Dragana",
year = "2016",
abstract = "In this study we present a theoretical investigation of the molecular properties of nitrodibenzofurans (NDFs) and dinitrodibenzofurans (DNDFs) and their relation to mutagenic activity. Equilibrium geometries, relative energies, vertical ionization potentials (IP), vertical electron activities (EA), electronic dipole polarizabilities, and dipole moments of all NDFs and three DNDFs calculated by Density Functional Theory (DFT) methods are reported. The Ziegler/Rauk Energy Decomposition Analysis (EDA) is employed for a direct estimate of the variations of the orbital interaction and steric repulsion terms corresponding to the nitro group and the oxygen of the central ring of NDFs. The results indicate differences among NDF isomers for the cleavage of the related bonds and steric effects in the active site. The results show a good linear relationship between polarizability ( LT alpha>), anisotropy of polarizability (Delta alpha), the summation of IR intensities (Sigma I-IR) and the summation of Raman activities (Sigma A(Raman)) over all 3N-6 vibrational modes and experimental mutagenic activities of NDF isomers in Salmonella typhimurium TA98 strain. The polarizability changes with respect to the nu(sNO+CN) vibrational mode are in correlation with the mutagenic activities of NDFs and suggest that intermolecular interactions are favoured along this coordinate.",
publisher = "Elsevier",
journal = "Journal of Hazardous Materials",
title = "Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity",
volume = "318",
pages = "623-630",
doi = "10.1016/j.jhazmat.2016.07.035"
}

Stankovic, B., Ostojić, B., Popović, A. R., Gruden, M.,& Đorđević, D.. (2016). Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity. in Journal of Hazardous Materials
Elsevier., 318, 623-630.
https://doi.org/10.1016/j.jhazmat.2016.07.035

Stankovic B, Ostojić B, Popović AR, Gruden M, Đorđević D. Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity. in Journal of Hazardous Materials. 2016;318:623-630.
doi:10.1016/j.jhazmat.2016.07.035 .

Stankovic, Branislav, Ostojić, Bojana, Popović, Aleksandar R., Gruden, Maja, Đorđević, Dragana, "Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity" in Journal of Hazardous Materials, 318 (2016):623-630,
https://doi.org/10.1016/j.jhazmat.2016.07.035 . .

TY  - JOUR
AU  - Stankovic, Branislav
AU  - Čupić, Željko
AU  - Macesic, Stevan R.
AU  - Pejić, Nataša
AU  - Kolar-Anić, Ljiljana
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1863
AB  - The mixing of different types of bifurcations, i.e. supercritical Andronov-Hopf (SAH), double loop (DL) and saddle-loop (SL) bifurcations in the vicinity of their total annihilation, is examined on the highly nonlinear six-variable model for the Bray-Liebhafsky (BL) oscillatory reaction under continuously well-stirred tank reactor (CSTR) conditions. For this kind of the reaction system where the law of mass conservation is additional constraint that must be satisfied and where because of that, some simple bifurcations cannot be formed independently to the others, the considered transformations of the bifurcations are particularly important. That is why as the control parameters for bifurcation analysis, the specific flow rate (j(0)), as well as the inflow hydrogen peroxide concentration (h = [H2O2](in)), were used. The complex bifurcations obtained from numerical simulations are compared with some experimental results. It was shown that these complex bifurcations cannot be easily recognized in experimental investigations without knowing their evolution.
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Chaos Solitons & Fractals
T1  - Complex bifurcations in the oscillatory reaction model
VL  - 87
SP  - 84
EP  - 91
DO  - 10.1016/j.chaos.2016.03.013
ER  - 

@article{
author = "Stankovic, Branislav and Čupić, Željko and Macesic, Stevan R. and Pejić, Nataša and Kolar-Anić, Ljiljana",
year = "2016",
abstract = "The mixing of different types of bifurcations, i.e. supercritical Andronov-Hopf (SAH), double loop (DL) and saddle-loop (SL) bifurcations in the vicinity of their total annihilation, is examined on the highly nonlinear six-variable model for the Bray-Liebhafsky (BL) oscillatory reaction under continuously well-stirred tank reactor (CSTR) conditions. For this kind of the reaction system where the law of mass conservation is additional constraint that must be satisfied and where because of that, some simple bifurcations cannot be formed independently to the others, the considered transformations of the bifurcations are particularly important. That is why as the control parameters for bifurcation analysis, the specific flow rate (j(0)), as well as the inflow hydrogen peroxide concentration (h = [H2O2](in)), were used. The complex bifurcations obtained from numerical simulations are compared with some experimental results. It was shown that these complex bifurcations cannot be easily recognized in experimental investigations without knowing their evolution.",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Chaos Solitons & Fractals",
title = "Complex bifurcations in the oscillatory reaction model",
volume = "87",
pages = "84-91",
doi = "10.1016/j.chaos.2016.03.013"
}

Stankovic, B., Čupić, Ž., Macesic, S. R., Pejić, N.,& Kolar-Anić, L.. (2016). Complex bifurcations in the oscillatory reaction model. in Chaos Solitons & Fractals
Oxford : Pergamon-Elsevier Science Ltd., 87, 84-91.
https://doi.org/10.1016/j.chaos.2016.03.013

Stankovic B, Čupić Ž, Macesic SR, Pejić N, Kolar-Anić L. Complex bifurcations in the oscillatory reaction model. in Chaos Solitons & Fractals. 2016;87:84-91.
doi:10.1016/j.chaos.2016.03.013 .

Stankovic, Branislav, Čupić, Željko, Macesic, Stevan R., Pejić, Nataša, Kolar-Anić, Ljiljana, "Complex bifurcations in the oscillatory reaction model" in Chaos Solitons & Fractals, 87 (2016):84-91,
https://doi.org/10.1016/j.chaos.2016.03.013 . .

TY  - JOUR
AU  - Ostojić, Bojana
AU  - Stankovic, Branislav
AU  - Đorđević, Dragana
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1592
AB  - There is little information available on methyl derivatives of anthracene and their interaction with the enzymes of bacterial consortia that could be found in petroleum sludge. In this study a theoretical investigation of all dimethylanthracenes (DMA) isomers and their relation to biodegradation are presented. Equilibrium geometries, ionization potentials (IP), electronic affinities (EA), dipole moments and electronic dipole polarizabilities of DMA isomers calculated by Density Functional Theory (DFT) methods are reported. The calculated IP and EA values vary little along the series of isomers. The polarizability values ([alpha], Delta alpha, and alpha(yy)) increase on passing from meso,meso- and alpha,meso- to beta,beta-DMA isomers. The computed polarizability values of DMAs can be used as predictors in determining differences in biodegradation rates of DMAs. The summation over Raman activity Sigma A(Raman) over 3N-6 vibrational modes is sensitive to the position of the methyl substituent. The Sigma A(Raman) values of 1-methylanthracene (MA), 2-MA, 2,9-DMA and 9,10-DMA are consistent with observed mutagenic activities in Salmonella Typhimurium strains TA98 and TA100.
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Chemosphere
T1  - Theoretical study of the molecular properties of dimethylanthracenes as properties for the prediction of their biodegradation and mutagenicity
VL  - 111
SP  - 144
EP  - 150
DO  - 10.1016/j.chemosphere.2014.03.067
ER  - 

@article{
author = "Ostojić, Bojana and Stankovic, Branislav and Đorđević, Dragana",
year = "2014",
abstract = "There is little information available on methyl derivatives of anthracene and their interaction with the enzymes of bacterial consortia that could be found in petroleum sludge. In this study a theoretical investigation of all dimethylanthracenes (DMA) isomers and their relation to biodegradation are presented. Equilibrium geometries, ionization potentials (IP), electronic affinities (EA), dipole moments and electronic dipole polarizabilities of DMA isomers calculated by Density Functional Theory (DFT) methods are reported. The calculated IP and EA values vary little along the series of isomers. The polarizability values ([alpha], Delta alpha, and alpha(yy)) increase on passing from meso,meso- and alpha,meso- to beta,beta-DMA isomers. The computed polarizability values of DMAs can be used as predictors in determining differences in biodegradation rates of DMAs. The summation over Raman activity Sigma A(Raman) over 3N-6 vibrational modes is sensitive to the position of the methyl substituent. The Sigma A(Raman) values of 1-methylanthracene (MA), 2-MA, 2,9-DMA and 9,10-DMA are consistent with observed mutagenic activities in Salmonella Typhimurium strains TA98 and TA100.",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Chemosphere",
title = "Theoretical study of the molecular properties of dimethylanthracenes as properties for the prediction of their biodegradation and mutagenicity",
volume = "111",
pages = "144-150",
doi = "10.1016/j.chemosphere.2014.03.067"
}

Ostojić, B., Stankovic, B.,& Đorđević, D.. (2014). Theoretical study of the molecular properties of dimethylanthracenes as properties for the prediction of their biodegradation and mutagenicity. in Chemosphere
Oxford : Pergamon-Elsevier Science Ltd., 111, 144-150.
https://doi.org/10.1016/j.chemosphere.2014.03.067

Ostojić B, Stankovic B, Đorđević D. Theoretical study of the molecular properties of dimethylanthracenes as properties for the prediction of their biodegradation and mutagenicity. in Chemosphere. 2014;111:144-150.
doi:10.1016/j.chemosphere.2014.03.067 .

Ostojić, Bojana, Stankovic, Branislav, Đorđević, Dragana, "Theoretical study of the molecular properties of dimethylanthracenes as properties for the prediction of their biodegradation and mutagenicity" in Chemosphere, 111 (2014):144-150,
https://doi.org/10.1016/j.chemosphere.2014.03.067 . .

TY  - JOUR
AU  - Ostojić, Bojana
AU  - Stankovic, Branislav
AU  - Đorđević, Dragana
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1515
AB  - The mutagenic activity of five mono-substituted nitrobenzanthrones (NBA) has been determined in the Ames assay (Takamura-Enya et al., 2006). In the present study, a theoretical investigation of the electronic properties of all mono-substituted NBA isomers and their relation to mutagenic activity are presented. Equilibrium geometries, vertical ionization potentials (VIP), vertical electron affinities (VEA), relative energies, dipole moments and electronic dipole polarizabilities, and the IR and Raman spectra of NBA isomers calculated by Density Functional Theory (DFT) methods are presented. The position of the nitro group affects the spectral features of the IR and Raman spectra of the NBA isomers. The results show that a good linear relationship exists between the summation of Raman activities (Sigma A(Raman)) over all the 3N-6 vibrational modes and the mutagenic activity of the NBA isomers in Salmonella typhimurium strains. The spectroscopic results suggest that the unknown mutagenic activities of 4-NBA, 5-NBA, 6NBA, 8-NBA and 10-NBA are predicted to follow the order 4-NBA > 10-NBA > 5-NBA > 8-NBA >6-NBA.
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Chemosphere
T1  - The molecular properties of nitrobenzanthrone isomers and their mutagenic activities
VL  - 104
SP  - 228
EP  - 236
DO  - 10.1016/j.chemosphere.2013.11.057
ER  - 

@article{
author = "Ostojić, Bojana and Stankovic, Branislav and Đorđević, Dragana",
year = "2014",
abstract = "The mutagenic activity of five mono-substituted nitrobenzanthrones (NBA) has been determined in the Ames assay (Takamura-Enya et al., 2006). In the present study, a theoretical investigation of the electronic properties of all mono-substituted NBA isomers and their relation to mutagenic activity are presented. Equilibrium geometries, vertical ionization potentials (VIP), vertical electron affinities (VEA), relative energies, dipole moments and electronic dipole polarizabilities, and the IR and Raman spectra of NBA isomers calculated by Density Functional Theory (DFT) methods are presented. The position of the nitro group affects the spectral features of the IR and Raman spectra of the NBA isomers. The results show that a good linear relationship exists between the summation of Raman activities (Sigma A(Raman)) over all the 3N-6 vibrational modes and the mutagenic activity of the NBA isomers in Salmonella typhimurium strains. The spectroscopic results suggest that the unknown mutagenic activities of 4-NBA, 5-NBA, 6NBA, 8-NBA and 10-NBA are predicted to follow the order 4-NBA > 10-NBA > 5-NBA > 8-NBA >6-NBA.",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Chemosphere",
title = "The molecular properties of nitrobenzanthrone isomers and their mutagenic activities",
volume = "104",
pages = "228-236",
doi = "10.1016/j.chemosphere.2013.11.057"
}

Ostojić, B., Stankovic, B.,& Đorđević, D.. (2014). The molecular properties of nitrobenzanthrone isomers and their mutagenic activities. in Chemosphere
Oxford : Pergamon-Elsevier Science Ltd., 104, 228-236.
https://doi.org/10.1016/j.chemosphere.2013.11.057

Ostojić B, Stankovic B, Đorđević D. The molecular properties of nitrobenzanthrone isomers and their mutagenic activities. in Chemosphere. 2014;104:228-236.
doi:10.1016/j.chemosphere.2013.11.057 .

Ostojić, Bojana, Stankovic, Branislav, Đorđević, Dragana, "The molecular properties of nitrobenzanthrone isomers and their mutagenic activities" in Chemosphere, 104 (2014):228-236,
https://doi.org/10.1016/j.chemosphere.2013.11.057 . .

TY  - JOUR
AU  - Ostojić, Bojana
AU  - Stankovic, Branislav
AU  - Đorđević, Dragana
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1487
AB  - There is little information on methylated anthracenes which are constituents of diesel fuel. In this paper, a theoretical investigation of some molecular properties of methyl-anthracenes (MAs), 1-MA and 2-MA, and all dimethylanthracene isomers (DMAs), 1,2-DMA, 1,3-DMA, 1,4-DMA, 1,5-DMA, 1,6-DMA, 1,7-DMA, 1,8-DMA, 1,9-DMA, 1,10-DMA, 2,3-DMA, 2,6-DMA, 2,7-DMA, 2,9-DMA, 2,10-DMA, and 9,10-DMA, are presented. The aromaticity indices, based on nucleus-independent chemical shifts (NICS), indicate the aromatic character of methylated anthracenes. The lowest frequencies associated with the out-of-plane deformations of the anthracene (ANTH) aromatic system decrease in the order ANTH > MAs > DMAs. They are related to an increase in conformational non-rigidity of the aromatic system in these molecules, and indicate that they can change their conformation easily through intermolecular interactions, such as interactions with the enzymes of bacteria that catalyze the dioxygenation of these molecules.
PB  - Parlar Scientific Publications
T2  - Fresenius Environmental Bulletin
T1  - Aromaticity and conformational deformability of some environmental pollutants - methylated anthracenes
VL  - 23
IS  - 12
SP  - 3036
EP  - 3040
UR  - https://hdl.handle.net/21.15107/rcub_cer_1487
ER  - 

@article{
author = "Ostojić, Bojana and Stankovic, Branislav and Đorđević, Dragana",
year = "2014",
abstract = "There is little information on methylated anthracenes which are constituents of diesel fuel. In this paper, a theoretical investigation of some molecular properties of methyl-anthracenes (MAs), 1-MA and 2-MA, and all dimethylanthracene isomers (DMAs), 1,2-DMA, 1,3-DMA, 1,4-DMA, 1,5-DMA, 1,6-DMA, 1,7-DMA, 1,8-DMA, 1,9-DMA, 1,10-DMA, 2,3-DMA, 2,6-DMA, 2,7-DMA, 2,9-DMA, 2,10-DMA, and 9,10-DMA, are presented. The aromaticity indices, based on nucleus-independent chemical shifts (NICS), indicate the aromatic character of methylated anthracenes. The lowest frequencies associated with the out-of-plane deformations of the anthracene (ANTH) aromatic system decrease in the order ANTH > MAs > DMAs. They are related to an increase in conformational non-rigidity of the aromatic system in these molecules, and indicate that they can change their conformation easily through intermolecular interactions, such as interactions with the enzymes of bacteria that catalyze the dioxygenation of these molecules.",
publisher = "Parlar Scientific Publications",
journal = "Fresenius Environmental Bulletin",
title = "Aromaticity and conformational deformability of some environmental pollutants - methylated anthracenes",
volume = "23",
number = "12",
pages = "3036-3040",
url = "https://hdl.handle.net/21.15107/rcub_cer_1487"
}

Ostojić, B., Stankovic, B.,& Đorđević, D.. (2014). Aromaticity and conformational deformability of some environmental pollutants - methylated anthracenes. in Fresenius Environmental Bulletin
Parlar Scientific Publications., 23(12), 3036-3040.
https://hdl.handle.net/21.15107/rcub_cer_1487

Ostojić B, Stankovic B, Đorđević D. Aromaticity and conformational deformability of some environmental pollutants - methylated anthracenes. in Fresenius Environmental Bulletin. 2014;23(12):3036-3040.
https://hdl.handle.net/21.15107/rcub_cer_1487 .

Ostojić, Bojana, Stankovic, Branislav, Đorđević, Dragana, "Aromaticity and conformational deformability of some environmental pollutants - methylated anthracenes" in Fresenius Environmental Bulletin, 23, no. 12 (2014):3036-3040,
https://hdl.handle.net/21.15107/rcub_cer_1487 .

TY  - JOUR
AU  - Čupić, Željko
AU  - Ivanović-Šašić, Ana
AU  - Anić, Slobodan
AU  - Stankovic, Branislav
AU  - Maksimović, Jelena
AU  - Kolar-Anić, Ljiljana
AU  - Schmitz, Guy
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1183
AB  - The mixed-mode dynamical states found experimentally in the concentration phase space of the iodate catalyzed hydrogen peroxide decomposition (The Bray-Liebhafsky oscillatory reaction) are discussed theoretically in a related multiple-time-scale model, from the viewpoint of tourbillion. With aim to explain the mixed-mode oscillations obtained by numerical simulations of the various dynamical states of a model for the Bray-Liebhafsky reaction under CSTR conditions, the folded singularity points on the critical manifold of the full system and Andronov-Hopf bifurcation of the fast subsystem are calculated. The interaction between those singularities causes occurrence of tourbillion structure.
PB  - Univ Kragujevac, Fac Science, Kragujevac
T2  - Match-Communications in Mathematical and in Computer Chemistry
T1  - Tourbillion in the phase space of the Bray-Liebhafsky nonlinear oscillatory reaction and related multiple-time-scale model
VL  - 69
IS  - 3
SP  - 805
EP  - 830
UR  - https://hdl.handle.net/21.15107/rcub_cer_1183
ER  - 

@article{
author = "Čupić, Željko and Ivanović-Šašić, Ana and Anić, Slobodan and Stankovic, Branislav and Maksimović, Jelena and Kolar-Anić, Ljiljana and Schmitz, Guy",
year = "2013",
abstract = "The mixed-mode dynamical states found experimentally in the concentration phase space of the iodate catalyzed hydrogen peroxide decomposition (The Bray-Liebhafsky oscillatory reaction) are discussed theoretically in a related multiple-time-scale model, from the viewpoint of tourbillion. With aim to explain the mixed-mode oscillations obtained by numerical simulations of the various dynamical states of a model for the Bray-Liebhafsky reaction under CSTR conditions, the folded singularity points on the critical manifold of the full system and Andronov-Hopf bifurcation of the fast subsystem are calculated. The interaction between those singularities causes occurrence of tourbillion structure.",
publisher = "Univ Kragujevac, Fac Science, Kragujevac",
journal = "Match-Communications in Mathematical and in Computer Chemistry",
title = "Tourbillion in the phase space of the Bray-Liebhafsky nonlinear oscillatory reaction and related multiple-time-scale model",
volume = "69",
number = "3",
pages = "805-830",
url = "https://hdl.handle.net/21.15107/rcub_cer_1183"
}

Čupić, Ž., Ivanović-Šašić, A., Anić, S., Stankovic, B., Maksimović, J., Kolar-Anić, L.,& Schmitz, G.. (2013). Tourbillion in the phase space of the Bray-Liebhafsky nonlinear oscillatory reaction and related multiple-time-scale model. in Match-Communications in Mathematical and in Computer Chemistry
Univ Kragujevac, Fac Science, Kragujevac., 69(3), 805-830.
https://hdl.handle.net/21.15107/rcub_cer_1183

Čupić Ž, Ivanović-Šašić A, Anić S, Stankovic B, Maksimović J, Kolar-Anić L, Schmitz G. Tourbillion in the phase space of the Bray-Liebhafsky nonlinear oscillatory reaction and related multiple-time-scale model. in Match-Communications in Mathematical and in Computer Chemistry. 2013;69(3):805-830.
https://hdl.handle.net/21.15107/rcub_cer_1183 .

Čupić, Željko, Ivanović-Šašić, Ana, Anić, Slobodan, Stankovic, Branislav, Maksimović, Jelena, Kolar-Anić, Ljiljana, Schmitz, Guy, "Tourbillion in the phase space of the Bray-Liebhafsky nonlinear oscillatory reaction and related multiple-time-scale model" in Match-Communications in Mathematical and in Computer Chemistry, 69, no. 3 (2013):805-830,
https://hdl.handle.net/21.15107/rcub_cer_1183 .

TY  - JOUR
AU  - Stankovic, Branislav
AU  - Čupić, Željko
AU  - Pejić, Nataša
AU  - Kolar-Anić, Ljiljana
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1371
AB  - The time series obtained by numerical simulations of the model of the Bray-Liebhafsky oscillatory reaction is analyzed under the continuously fed well stirred tank reactor (CSTR) conditions, with the aim to find bifurcation points in which system of Bray- Liebhafsky oscillatory reaction transforms from stable to unstable state and vice versa. Types of bifurcation points, supercritical and subcritical Andronov-Hopf bifurcation and saddle-loop bifurcation are determined from characteristic scaling laws.
PB  - L and H Scientific Publishing, LLC
T2  - Journal of Applied Nonlinear Dynamics
T1  - Numerical study on Bray-Liebhafsky oscillatory reaction: Bifurcations
VL  - 2
IS  - 3
SP  - 285
EP  - 301
DO  - 10.5890/JAND.2013.08.004
ER  - 

@article{
author = "Stankovic, Branislav and Čupić, Željko and Pejić, Nataša and Kolar-Anić, Ljiljana",
year = "2013",
abstract = "The time series obtained by numerical simulations of the model of the Bray-Liebhafsky oscillatory reaction is analyzed under the continuously fed well stirred tank reactor (CSTR) conditions, with the aim to find bifurcation points in which system of Bray- Liebhafsky oscillatory reaction transforms from stable to unstable state and vice versa. Types of bifurcation points, supercritical and subcritical Andronov-Hopf bifurcation and saddle-loop bifurcation are determined from characteristic scaling laws.",
publisher = "L and H Scientific Publishing, LLC",
journal = "Journal of Applied Nonlinear Dynamics",
title = "Numerical study on Bray-Liebhafsky oscillatory reaction: Bifurcations",
volume = "2",
number = "3",
pages = "285-301",
doi = "10.5890/JAND.2013.08.004"
}

Stankovic, B., Čupić, Ž., Pejić, N.,& Kolar-Anić, L.. (2013). Numerical study on Bray-Liebhafsky oscillatory reaction: Bifurcations. in Journal of Applied Nonlinear Dynamics
L and H Scientific Publishing, LLC., 2(3), 285-301.
https://doi.org/10.5890/JAND.2013.08.004

Stankovic B, Čupić Ž, Pejić N, Kolar-Anić L. Numerical study on Bray-Liebhafsky oscillatory reaction: Bifurcations. in Journal of Applied Nonlinear Dynamics. 2013;2(3):285-301.
doi:10.5890/JAND.2013.08.004 .

Stankovic, Branislav, Čupić, Željko, Pejić, Nataša, Kolar-Anić, Ljiljana, "Numerical study on Bray-Liebhafsky oscillatory reaction: Bifurcations" in Journal of Applied Nonlinear Dynamics, 2, no. 3 (2013):285-301,
https://doi.org/10.5890/JAND.2013.08.004 . .