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  - Ostojić, Bojana
AU  - Đorđević, Dragana
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3899
AB  - The molecular properties of the environmental mutagens nitrofluoranthenes (NFs; 1-, 2-, 3-, 7- and 8-NF), such as (hyper)polarizability, dipole moment, molecular electrostatic potential (MEP), spectroscopic characteristics, magnetic index (NICS) and others, obtained by means of ab initio (MP2) and density functional theory (DFT) approaches have been correlated with the observed mutagenic activities. A very good linear correlation (Rav = 0.99) between average polarizability () and experimental mutagenic activities of NFs in different Salmonella typhimurium strains from two independent experimental studies (Vance and Levin, Environ. Mutagen. 6 (1984) 797 and Zielinska et al., Mutation Res. 206 (1988) 131) was established. Higher values of polarizability derivatives with respect to the νsNO+CN vibrational coordinate for 8-NF and 3-NF compared to 1-NF and 7-NF and, consequently, higher Raman activities in the spectra that are in correlation with mutagenic activities, implicate significant intermolecular interactions along this vibrational coordinate. The results indicate that the binding of NFs to enzymes is the main step in mutagenic pathway of these nitro derivatives.
AB  - Молекулске особине мутагена нитрофлуорантена (NF; 1-, 2-, 3-, 7- и 8-NF) као што су (хипер)поларизабилност, диполни момент, молекулски електростатички потенцијал (MEP), спектроскопске карактеристике, магнетни индекс (NICS) и др., добијене ab initio (MP2) и DFT приступом, корелисане су са мутагеним активностима ових изомера. Установљена је врло добра линерана корелација (Rav = 0,99) између средње поларизабилности () и експериментално одређених мутагених активности нитрофлуoрантена у различитим сојевима бактерије Salmonella typhimurium из две независне експерименталне студије (Vance and Levin, Environ. Mutagen. 6 (1984) 797 и Zielinska et al., Mutation Res. 206 (1988) 131). Веће вредности извода поларизабилности у односу на νsNO+CN вибрациону координату за 8-NF и 3-NF у поређењу са 1-NF и 7-NF и, следствено томе, веће вредности Раман активности у спектрима које су у корелацији са мутагеном активношћу, упућују на знатне молекулске интеракције дуж ове вибрационе координате. Резултати указују да је везивање изомера NF за активно место ензима главни корак у активацији мутагености код ових нитро деривата.
PB  - Serbia : Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - The role of molecular properties of mononitrofluoranthenes to their mutagenic activity: Insight from ab initio and DFT calculations
T1  - Uloga molekulskih osobina mononitrofluorantena u njihovoj mutagenoj aktivnosti :AB initio i DFT pristup
VL  - 84
IS  - 8
SP  - 861
EP  - 876
DO  - 10.2298/JSC190509045O
ER  - 

@article{
author = "Ostojić, Bojana and Đorđević, Dragana",
year = "2019",
abstract = "The molecular properties of the environmental mutagens nitrofluoranthenes (NFs; 1-, 2-, 3-, 7- and 8-NF), such as (hyper)polarizability, dipole moment, molecular electrostatic potential (MEP), spectroscopic characteristics, magnetic index (NICS) and others, obtained by means of ab initio (MP2) and density functional theory (DFT) approaches have been correlated with the observed mutagenic activities. A very good linear correlation (Rav = 0.99) between average polarizability () and experimental mutagenic activities of NFs in different Salmonella typhimurium strains from two independent experimental studies (Vance and Levin, Environ. Mutagen. 6 (1984) 797 and Zielinska et al., Mutation Res. 206 (1988) 131) was established. Higher values of polarizability derivatives with respect to the νsNO+CN vibrational coordinate for 8-NF and 3-NF compared to 1-NF and 7-NF and, consequently, higher Raman activities in the spectra that are in correlation with mutagenic activities, implicate significant intermolecular interactions along this vibrational coordinate. The results indicate that the binding of NFs to enzymes is the main step in mutagenic pathway of these nitro derivatives., Молекулске особине мутагена нитрофлуорантена (NF; 1-, 2-, 3-, 7- и 8-NF) као што су (хипер)поларизабилност, диполни момент, молекулски електростатички потенцијал (MEP), спектроскопске карактеристике, магнетни индекс (NICS) и др., добијене ab initio (MP2) и DFT приступом, корелисане су са мутагеним активностима ових изомера. Установљена је врло добра линерана корелација (Rav = 0,99) између средње поларизабилности () и експериментално одређених мутагених активности нитрофлуoрантена у различитим сојевима бактерије Salmonella typhimurium из две независне експерименталне студије (Vance and Levin, Environ. Mutagen. 6 (1984) 797 и Zielinska et al., Mutation Res. 206 (1988) 131). Веће вредности извода поларизабилности у односу на νsNO+CN вибрациону координату за 8-NF и 3-NF у поређењу са 1-NF и 7-NF и, следствено томе, веће вредности Раман активности у спектрима које су у корелацији са мутагеном активношћу, упућују на знатне молекулске интеракције дуж ове вибрационе координате. Резултати указују да је везивање изомера NF за активно место ензима главни корак у активацији мутагености код ових нитро деривата.",
publisher = "Serbia : Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "The role of molecular properties of mononitrofluoranthenes to their mutagenic activity: Insight from ab initio and DFT calculations, Uloga molekulskih osobina mononitrofluorantena u njihovoj mutagenoj aktivnosti :AB initio i DFT pristup",
volume = "84",
number = "8",
pages = "861-876",
doi = "10.2298/JSC190509045O"
}

Ostojić, B.,& Đorđević, D.. (2019). The role of molecular properties of mononitrofluoranthenes to their mutagenic activity: Insight from ab initio and DFT calculations. in Journal of the Serbian Chemical Society
Serbia : Serbian Chemical Society., 84(8), 861-876.
https://doi.org/10.2298/JSC190509045O

Ostojić B, Đorđević D. The role of molecular properties of mononitrofluoranthenes to their mutagenic activity: Insight from ab initio and DFT calculations. in Journal of the Serbian Chemical Society. 2019;84(8):861-876.
doi:10.2298/JSC190509045O .

Ostojić, Bojana, Đorđević, Dragana, "The role of molecular properties of mononitrofluoranthenes to their mutagenic activity: Insight from ab initio and DFT calculations" in Journal of the Serbian Chemical Society, 84, no. 8 (2019):861-876,
https://doi.org/10.2298/JSC190509045O . .

TY  - DATA
AU  - Bogdanović, Goran A.
AU  - Ostojić, Bojana
AU  - Novakovic, Sladjana B.
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4479
AB  - CSD refcodes and additional plots from the CSD search: distribution of relevant distances and torsion and dihedral angles. EP distribution within different crystal structures containing the o-dialkoxybenzene fragment. Examples of crystal structures with multiple hydrogen bonding interactions to O···O systems. Figure S1. Distribution of torsion angle O1a−C3a−C3b−O1b showing the preferentially coplanar arrangement of the two ether oxygen atoms with respect to the benzene ring. Figure S2. Plot of torsion angles C1a−O1a−C3a−C3b vs. C1b−O1b−C3b−C3a. Figure S3. Additional fragments used in CSD search. Figure S4. Distribution of corresponding O...O distances in transition metal complexes. Figure S5. Distribution of angles: C4-C3-O1 and O1-C3a-C3b i.e. O1-C3b-C3a in the extracted crystal structures shows significant deviation from the expected value of 120°. Figure S6. Distribution of dihedral angles between the C3/O1/C1 planes reflects the coplanar orientation of the oxygen electron pairs in the extracted crystal structures. Figure S7. Laplacian distribution in relevant planes of DMB system. Fugre S8. Comparison of the negative EP isosurfaces of DMB and anisole. Figure S9. EP distribution in meta- and para-DMB. Figure S10. Examples of EP distribution in different crystal structures containing the odialkoxybenzene fragment. Figure S11. Examples of multiple hydrogen bonding interactions to O...O system (O…H ≤ 3.0 Å and D−H...O ≥ 110°). Figure S12. CSD-based spatial distribution of D–H donors around O…O system. IsoStar plots are given for D–H…O interactions with O…H distances up to 2.6 Å. Figure S13. Distribution of O…H distances from O–H…O and N–H…O interactions. Figure S14. Distribution of the H atoms belonging to OH/NH donor groups with respect to the O…O acceptor plane (P1). Figure S15. Molecular graph showing the bond paths and bond critical points corresponding to the interactions of O...O acceptor system in crystal structures: RABWIA, FOTKUW and ITUCEG. Figure S16. Scatterplot O1a…H vs. O1b…H, where H is a single hydrogen atom potentially involved in a bifurcated hydrogen bond. Figure S17. Distribution of the H atoms belonging to BFHB with regard to the O…O acceptor plane. Figure S18. Scatterplot of D–H...O interaction angles in BFHB. Figure S19. Distribution of O...H contacts from BFHB. Figure S20. EP distribution in catechol molecule with and without an intramolecular hydrogen bond. Figure S21. EP distribution in guaiacol molecule with and without an intramolecular hydrogen bond. Figure S22. 3D representation of HOMO and LUMO orbitals in DMB in the ground electronic state obtained at the BP86(D)/TZ2P level of theory. Figure S23. Optimized geometry of the DMB-H2O dimer computed at the B3LYP/6-311++g(d,p) level of theory. Figure S24. Geometry of the transition state TS1 optimized at the B3LYP/6-311++G(d,p) level of theory. Table S1. Selected molecular parameters of the equilibrium geometry of the most stable conformer of DMB. Comparison between optimized values obtained at the B3LYP/aug-cc-pVTZ level and the gas-phase electron diffraction (GED) data. Table S2. CSD refcodes of the examined crystal structures.
PB  - American Chemical Society (ACS)
T2  - Crystal Growth & Design
T1  - Supporting Information for: "Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area"
DO  - 10.1021/acs.cgd.7b00914.s001
ER  - 

@misc{
author = "Bogdanović, Goran A. and Ostojić, Bojana and Novakovic, Sladjana B.",
year = "2018",
abstract = "CSD refcodes and additional plots from the CSD search: distribution of relevant distances and torsion and dihedral angles. EP distribution within different crystal structures containing the o-dialkoxybenzene fragment. Examples of crystal structures with multiple hydrogen bonding interactions to O···O systems. Figure S1. Distribution of torsion angle O1a−C3a−C3b−O1b showing the preferentially coplanar arrangement of the two ether oxygen atoms with respect to the benzene ring. Figure S2. Plot of torsion angles C1a−O1a−C3a−C3b vs. C1b−O1b−C3b−C3a. Figure S3. Additional fragments used in CSD search. Figure S4. Distribution of corresponding O...O distances in transition metal complexes. Figure S5. Distribution of angles: C4-C3-O1 and O1-C3a-C3b i.e. O1-C3b-C3a in the extracted crystal structures shows significant deviation from the expected value of 120°. Figure S6. Distribution of dihedral angles between the C3/O1/C1 planes reflects the coplanar orientation of the oxygen electron pairs in the extracted crystal structures. Figure S7. Laplacian distribution in relevant planes of DMB system. Fugre S8. Comparison of the negative EP isosurfaces of DMB and anisole. Figure S9. EP distribution in meta- and para-DMB. Figure S10. Examples of EP distribution in different crystal structures containing the odialkoxybenzene fragment. Figure S11. Examples of multiple hydrogen bonding interactions to O...O system (O…H ≤ 3.0 Å and D−H...O ≥ 110°). Figure S12. CSD-based spatial distribution of D–H donors around O…O system. IsoStar plots are given for D–H…O interactions with O…H distances up to 2.6 Å. Figure S13. Distribution of O…H distances from O–H…O and N–H…O interactions. Figure S14. Distribution of the H atoms belonging to OH/NH donor groups with respect to the O…O acceptor plane (P1). Figure S15. Molecular graph showing the bond paths and bond critical points corresponding to the interactions of O...O acceptor system in crystal structures: RABWIA, FOTKUW and ITUCEG. Figure S16. Scatterplot O1a…H vs. O1b…H, where H is a single hydrogen atom potentially involved in a bifurcated hydrogen bond. Figure S17. Distribution of the H atoms belonging to BFHB with regard to the O…O acceptor plane. Figure S18. Scatterplot of D–H...O interaction angles in BFHB. Figure S19. Distribution of O...H contacts from BFHB. Figure S20. EP distribution in catechol molecule with and without an intramolecular hydrogen bond. Figure S21. EP distribution in guaiacol molecule with and without an intramolecular hydrogen bond. Figure S22. 3D representation of HOMO and LUMO orbitals in DMB in the ground electronic state obtained at the BP86(D)/TZ2P level of theory. Figure S23. Optimized geometry of the DMB-H2O dimer computed at the B3LYP/6-311++g(d,p) level of theory. Figure S24. Geometry of the transition state TS1 optimized at the B3LYP/6-311++G(d,p) level of theory. Table S1. Selected molecular parameters of the equilibrium geometry of the most stable conformer of DMB. Comparison between optimized values obtained at the B3LYP/aug-cc-pVTZ level and the gas-phase electron diffraction (GED) data. Table S2. CSD refcodes of the examined crystal structures.",
publisher = "American Chemical Society (ACS)",
journal = "Crystal Growth & Design",
title = "Supporting Information for: "Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area"",
doi = "10.1021/acs.cgd.7b00914.s001"
}

Bogdanović, G. A., Ostojić, B.,& Novakovic, S. B.. (2018). Supporting Information for: "Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area". in Crystal Growth & Design
American Chemical Society (ACS)..
https://doi.org/10.1021/acs.cgd.7b00914.s001

Bogdanović GA, Ostojić B, Novakovic SB. Supporting Information for: "Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area". in Crystal Growth & Design. 2018;.
doi:10.1021/acs.cgd.7b00914.s001 .

Bogdanović, Goran A., Ostojić, Bojana, Novakovic, Sladjana B., "Supporting Information for: "Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area"" in Crystal Growth & Design (2018),
https://doi.org/10.1021/acs.cgd.7b00914.s001 . .

TY  - JOUR
AU  - Ostojić, Bojana
AU  - Schwerdtfeger, Peter
AU  - Đorđević, Dragana
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4284
AB  - The binding of hydrogen sulfide to a model heme compound is investigated by coupled-cluster singles-doubles augmented by a perturbative triple excitations, CCSD(T), and density functional theory, DFT. The minimum energy path for the H2S addition to an isolated heme center of the heme protein is evaluated by adopting as a model the heme compound FeP(Im) (P = porphyrin; Im = imidazole). The FeP(Im)-H2S aduct is bound by 13.7 kcal/mol at the CCSD(T) level of theory. Relaxed potential energy curves for the lowest lying spin states of the H2S to FeP(Im) binding using DFT reveal that the binding process is associated with a "double spin-cross-over" reaction with the existence of long-distance van der Waals minima only 5-7 kcal/mol above the FeP(Im)-H2S ground state. The fact that the energy of the singlet ground state of FeP(Im)-H2S is so close in energy to the dissociation products FeP(Im) + H2S points towards the reversibility of the H2S adsorption/desorption process in biochemical reactions.
PB  - Elsevier Science Inc, New York
T2  - Journal of Inorganic Biochemistry
T1  - Modeling the hydrogen sulfide binding to heme
VL  - 184
SP  - 108
EP  - 114
DO  - 10.1016/j.jinorgbio.2018.04.012
ER  - 

@article{
author = "Ostojić, Bojana and Schwerdtfeger, Peter and Đorđević, Dragana",
year = "2018",
abstract = "The binding of hydrogen sulfide to a model heme compound is investigated by coupled-cluster singles-doubles augmented by a perturbative triple excitations, CCSD(T), and density functional theory, DFT. The minimum energy path for the H2S addition to an isolated heme center of the heme protein is evaluated by adopting as a model the heme compound FeP(Im) (P = porphyrin; Im = imidazole). The FeP(Im)-H2S aduct is bound by 13.7 kcal/mol at the CCSD(T) level of theory. Relaxed potential energy curves for the lowest lying spin states of the H2S to FeP(Im) binding using DFT reveal that the binding process is associated with a "double spin-cross-over" reaction with the existence of long-distance van der Waals minima only 5-7 kcal/mol above the FeP(Im)-H2S ground state. The fact that the energy of the singlet ground state of FeP(Im)-H2S is so close in energy to the dissociation products FeP(Im) + H2S points towards the reversibility of the H2S adsorption/desorption process in biochemical reactions.",
publisher = "Elsevier Science Inc, New York",
journal = "Journal of Inorganic Biochemistry",
title = "Modeling the hydrogen sulfide binding to heme",
volume = "184",
pages = "108-114",
doi = "10.1016/j.jinorgbio.2018.04.012"
}

Ostojić, B., Schwerdtfeger, P.,& Đorđević, D.. (2018). Modeling the hydrogen sulfide binding to heme. in Journal of Inorganic Biochemistry
Elsevier Science Inc, New York., 184, 108-114.
https://doi.org/10.1016/j.jinorgbio.2018.04.012

Ostojić B, Schwerdtfeger P, Đorđević D. Modeling the hydrogen sulfide binding to heme. in Journal of Inorganic Biochemistry. 2018;184:108-114.
doi:10.1016/j.jinorgbio.2018.04.012 .

Ostojić, Bojana, Schwerdtfeger, Peter, Đorđević, Dragana, "Modeling the hydrogen sulfide binding to heme" in Journal of Inorganic Biochemistry, 184 (2018):108-114,
https://doi.org/10.1016/j.jinorgbio.2018.04.012 . .

TY  - JOUR
AU  - Bogdanović, Goran A.
AU  - Ostojić, Bojana
AU  - Novakovic, Sladjana B.
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4283
AB  - Statistical analysis of data extracted from the Cambridge Structural Database (CSD) has been used to investigate the crystal structure properties of odialkoxybenzene derivatives, compounds containing two ether oxygen acceptors in ortho positions of benzene ring. It has been shown that in more than 90% of cases, the fragment has predictable geometrical characteristics where the two ether oxygens form short interatomic O center dot center dot center dot O contact (2.57 A in average), while O-substitutents take trans position, both approximately coplanar with the benzene ring. Such arrangement of oxygen acceptors produces a large and uniform area of the negative electrostatic potential suitable for multiple hydrogen bonding. The acceptor abilities of the O center dot center dot center dot O system have been investigated by the statistical CSD analysis. The ab initio estimation of the interaction energy in the dimer of o-dimethoxybenzene (DMB) and H2O, employed as a model system, is achieved via high-level electron correlation CCSD(T) calculation with the complete basis set extrapolation. The interaction energy is estimated to be 6.5 kcal/mol. The results indicate the existence of a very flat potential the region between methoxy oxygens and that DMB water is a highly flexible system. The structural role of the O center dot center dot center dot O acceptor system is particularly interesting considering its ability to form multiple hydrogen bonding
PB  - American Chemical Society (ACS)
T2  - Crystal Growth & Design
T1  - Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area
VL  - 18
IS  - 3
SP  - 1303
EP  - 1314
DO  - 10.1021/acs.cgd.7b00914
ER  - 

@article{
author = "Bogdanović, Goran A. and Ostojić, Bojana and Novakovic, Sladjana B.",
year = "2018",
abstract = "Statistical analysis of data extracted from the Cambridge Structural Database (CSD) has been used to investigate the crystal structure properties of odialkoxybenzene derivatives, compounds containing two ether oxygen acceptors in ortho positions of benzene ring. It has been shown that in more than 90% of cases, the fragment has predictable geometrical characteristics where the two ether oxygens form short interatomic O center dot center dot center dot O contact (2.57 A in average), while O-substitutents take trans position, both approximately coplanar with the benzene ring. Such arrangement of oxygen acceptors produces a large and uniform area of the negative electrostatic potential suitable for multiple hydrogen bonding. The acceptor abilities of the O center dot center dot center dot O system have been investigated by the statistical CSD analysis. The ab initio estimation of the interaction energy in the dimer of o-dimethoxybenzene (DMB) and H2O, employed as a model system, is achieved via high-level electron correlation CCSD(T) calculation with the complete basis set extrapolation. The interaction energy is estimated to be 6.5 kcal/mol. The results indicate the existence of a very flat potential the region between methoxy oxygens and that DMB water is a highly flexible system. The structural role of the O center dot center dot center dot O acceptor system is particularly interesting considering its ability to form multiple hydrogen bonding",
publisher = "American Chemical Society (ACS)",
journal = "Crystal Growth & Design",
title = "Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area",
volume = "18",
number = "3",
pages = "1303-1314",
doi = "10.1021/acs.cgd.7b00914"
}

Bogdanović, G. A., Ostojić, B.,& Novakovic, S. B.. (2018). Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area. in Crystal Growth & Design
American Chemical Society (ACS)., 18(3), 1303-1314.
https://doi.org/10.1021/acs.cgd.7b00914

Bogdanović GA, Ostojić B, Novakovic SB. Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area. in Crystal Growth & Design. 2018;18(3):1303-1314.
doi:10.1021/acs.cgd.7b00914 .

Bogdanović, Goran A., Ostojić, Bojana, Novakovic, Sladjana B., "Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area" in Crystal Growth & Design, 18, no. 3 (2018):1303-1314,
https://doi.org/10.1021/acs.cgd.7b00914 . .

TY  - JOUR
AU  - Bogdanović, Goran A.
AU  - Ostojić, Bojana
AU  - Novakovic, Sladjana B.
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2322
AB  - Statistical analysis of data extracted from the Cambridge Structural Database (CSD) has been used to investigate the crystal structure properties of odialkoxybenzene derivatives, compounds containing two ether oxygen acceptors in ortho positions of benzene ring. It has been shown that in more than 90% of cases, the fragment has predictable geometrical characteristics where the two ether oxygens form short interatomic O center dot center dot center dot O contact (2.57 A in average), while O-substitutents take trans position, both approximately coplanar with the benzene ring. Such arrangement of oxygen acceptors produces a large and uniform area of the negative electrostatic potential suitable for multiple hydrogen bonding. The acceptor abilities of the O center dot center dot center dot O system have been investigated by the statistical CSD analysis. The ab initio estimation of the interaction energy in the dimer of o-dimethoxybenzene (DMB) and H2O, employed as a model system, is achieved via high-level electron correlation CCSD(T) calculation with the complete basis set extrapolation. The interaction energy is estimated to be 6.5 kcal/mol. The results indicate the existence of a very flat potential the region between methoxy oxygens and that DMB water is a highly flexible system. The structural role of the O center dot center dot center dot O acceptor system is particularly interesting considering its ability to form multiple hydrogen bonding
PB  - American Chemical Society (ACS)
T2  - Crystal Growth & Design
T1  - Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area
VL  - 18
IS  - 3
SP  - 1303
EP  - 1314
DO  - 10.1021/acs.cgd.7b00914
ER  - 

@article{
author = "Bogdanović, Goran A. and Ostojić, Bojana and Novakovic, Sladjana B.",
year = "2018",
abstract = "Statistical analysis of data extracted from the Cambridge Structural Database (CSD) has been used to investigate the crystal structure properties of odialkoxybenzene derivatives, compounds containing two ether oxygen acceptors in ortho positions of benzene ring. It has been shown that in more than 90% of cases, the fragment has predictable geometrical characteristics where the two ether oxygens form short interatomic O center dot center dot center dot O contact (2.57 A in average), while O-substitutents take trans position, both approximately coplanar with the benzene ring. Such arrangement of oxygen acceptors produces a large and uniform area of the negative electrostatic potential suitable for multiple hydrogen bonding. The acceptor abilities of the O center dot center dot center dot O system have been investigated by the statistical CSD analysis. The ab initio estimation of the interaction energy in the dimer of o-dimethoxybenzene (DMB) and H2O, employed as a model system, is achieved via high-level electron correlation CCSD(T) calculation with the complete basis set extrapolation. The interaction energy is estimated to be 6.5 kcal/mol. The results indicate the existence of a very flat potential the region between methoxy oxygens and that DMB water is a highly flexible system. The structural role of the O center dot center dot center dot O acceptor system is particularly interesting considering its ability to form multiple hydrogen bonding",
publisher = "American Chemical Society (ACS)",
journal = "Crystal Growth & Design",
title = "Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area",
volume = "18",
number = "3",
pages = "1303-1314",
doi = "10.1021/acs.cgd.7b00914"
}

Bogdanović, G. A., Ostojić, B.,& Novakovic, S. B.. (2018). Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area. in Crystal Growth & Design
American Chemical Society (ACS)., 18(3), 1303-1314.
https://doi.org/10.1021/acs.cgd.7b00914

Bogdanović GA, Ostojić B, Novakovic SB. Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area. in Crystal Growth & Design. 2018;18(3):1303-1314.
doi:10.1021/acs.cgd.7b00914 .

Bogdanović, Goran A., Ostojić, Bojana, Novakovic, Sladjana B., "Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area" in Crystal Growth & Design, 18, no. 3 (2018):1303-1314,
https://doi.org/10.1021/acs.cgd.7b00914 . .

TY  - JOUR
AU  - Ostojić, Bojana
AU  - Đorđević, Dragana
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2288
AB  - This manuscript gives a summary of photoinduced processes in several Nitropolycyclic Aromatic Hydrocarbons (NPAHs) (nitronaphthalene, nitrofluorene, nitroanthracene, and nitropyrene) as well as the results of the TD-DFT calculations of the excited states and the geometries in the ground and first singlet excited electronic states of three isomers of nitrophenanthrene (1NPh, 3NPh, and 9NPh) which are presented for the first time. The decay of the first excited singlet state can lead to different pathways depending on a variety of factors: the energy gap between the S-1 state and the nearest state from the triplet manifold, geometries of the electronic states, electronic configuration of the states, etc. The gas phase NPAH molecule can bind to particulate matter in the atmosphere and different solvents present in the aerosol can activate or inhibit photoprocesses. These events depend strongly on the solvent polarity. We reviewed experimental studies that explored these variations of photoinduced processes in conjuction with TD-DFT and ab initio computations.
PB  - Bentham Science Publ Ltd, Sharjah
T2  - Current Organic Chemistry
T1  - Photochemistry of Nitrated Polycyclic Aromatic Hydrocarbons under Solar Radiation
VL  - 22
IS  - 10
SP  - 973
EP  - 986
DO  - 10.2174/1385272821666171116161755
ER  - 

@article{
author = "Ostojić, Bojana and Đorđević, Dragana",
year = "2018",
abstract = "This manuscript gives a summary of photoinduced processes in several Nitropolycyclic Aromatic Hydrocarbons (NPAHs) (nitronaphthalene, nitrofluorene, nitroanthracene, and nitropyrene) as well as the results of the TD-DFT calculations of the excited states and the geometries in the ground and first singlet excited electronic states of three isomers of nitrophenanthrene (1NPh, 3NPh, and 9NPh) which are presented for the first time. The decay of the first excited singlet state can lead to different pathways depending on a variety of factors: the energy gap between the S-1 state and the nearest state from the triplet manifold, geometries of the electronic states, electronic configuration of the states, etc. The gas phase NPAH molecule can bind to particulate matter in the atmosphere and different solvents present in the aerosol can activate or inhibit photoprocesses. These events depend strongly on the solvent polarity. We reviewed experimental studies that explored these variations of photoinduced processes in conjuction with TD-DFT and ab initio computations.",
publisher = "Bentham Science Publ Ltd, Sharjah",
journal = "Current Organic Chemistry",
title = "Photochemistry of Nitrated Polycyclic Aromatic Hydrocarbons under Solar Radiation",
volume = "22",
number = "10",
pages = "973-986",
doi = "10.2174/1385272821666171116161755"
}

Ostojić, B.,& Đorđević, D.. (2018). Photochemistry of Nitrated Polycyclic Aromatic Hydrocarbons under Solar Radiation. in Current Organic Chemistry
Bentham Science Publ Ltd, Sharjah., 22(10), 973-986.
https://doi.org/10.2174/1385272821666171116161755

Ostojić B, Đorđević D. Photochemistry of Nitrated Polycyclic Aromatic Hydrocarbons under Solar Radiation. in Current Organic Chemistry. 2018;22(10):973-986.
doi:10.2174/1385272821666171116161755 .

Ostojić, Bojana, Đorđević, Dragana, "Photochemistry of Nitrated Polycyclic Aromatic Hydrocarbons under Solar Radiation" in Current Organic Chemistry, 22, no. 10 (2018):973-986,
https://doi.org/10.2174/1385272821666171116161755 . .

TY  - JOUR
AU  - Ostojić, Bojana
AU  - Schwerdtfeger, Peter
AU  - Đorđević, Dragana
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2286
AB  - The binding of hydrogen sulfide to a model heme compound is investigated by coupled-cluster singles-doubles augmented by a perturbative triple excitations, CCSD(T), and density functional theory, DFT. The minimum energy path for the H2S addition to an isolated heme center of the heme protein is evaluated by adopting as a model the heme compound FeP(Im) (P = porphyrin; Im = imidazole). The FeP(Im)-H2S aduct is bound by 13.7 kcal/mol at the CCSD(T) level of theory. Relaxed potential energy curves for the lowest lying spin states of the H2S to FeP(Im) binding using DFT reveal that the binding process is associated with a "double spin-cross-over" reaction with the existence of long-distance van der Waals minima only 5-7 kcal/mol above the FeP(Im)-H2S ground state. The fact that the energy of the singlet ground state of FeP(Im)-H2S is so close in energy to the dissociation products FeP(Im) + H2S points towards the reversibility of the H2S adsorption/desorption process in biochemical reactions.
PB  - Elsevier Science Inc, New York
T2  - Journal of Inorganic Biochemistry
T1  - Modeling the hydrogen sulfide binding to heme
VL  - 184
SP  - 108
EP  - 114
DO  - 10.1016/j.jinorgbio.2018.04.012
ER  - 

@article{
author = "Ostojić, Bojana and Schwerdtfeger, Peter and Đorđević, Dragana",
year = "2018",
abstract = "The binding of hydrogen sulfide to a model heme compound is investigated by coupled-cluster singles-doubles augmented by a perturbative triple excitations, CCSD(T), and density functional theory, DFT. The minimum energy path for the H2S addition to an isolated heme center of the heme protein is evaluated by adopting as a model the heme compound FeP(Im) (P = porphyrin; Im = imidazole). The FeP(Im)-H2S aduct is bound by 13.7 kcal/mol at the CCSD(T) level of theory. Relaxed potential energy curves for the lowest lying spin states of the H2S to FeP(Im) binding using DFT reveal that the binding process is associated with a "double spin-cross-over" reaction with the existence of long-distance van der Waals minima only 5-7 kcal/mol above the FeP(Im)-H2S ground state. The fact that the energy of the singlet ground state of FeP(Im)-H2S is so close in energy to the dissociation products FeP(Im) + H2S points towards the reversibility of the H2S adsorption/desorption process in biochemical reactions.",
publisher = "Elsevier Science Inc, New York",
journal = "Journal of Inorganic Biochemistry",
title = "Modeling the hydrogen sulfide binding to heme",
volume = "184",
pages = "108-114",
doi = "10.1016/j.jinorgbio.2018.04.012"
}

Ostojić, B., Schwerdtfeger, P.,& Đorđević, D.. (2018). Modeling the hydrogen sulfide binding to heme. in Journal of Inorganic Biochemistry
Elsevier Science Inc, New York., 184, 108-114.
https://doi.org/10.1016/j.jinorgbio.2018.04.012

Ostojić B, Schwerdtfeger P, Đorđević D. Modeling the hydrogen sulfide binding to heme. in Journal of Inorganic Biochemistry. 2018;184:108-114.
doi:10.1016/j.jinorgbio.2018.04.012 .

Ostojić, Bojana, Schwerdtfeger, Peter, Đorđević, Dragana, "Modeling the hydrogen sulfide binding to heme" in Journal of Inorganic Biochemistry, 184 (2018):108-114,
https://doi.org/10.1016/j.jinorgbio.2018.04.012 . .

TY  - JOUR
AU  - Sakan, Sanja
AU  - Ostojić, Bojana
AU  - Đorđević, Dragana
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3044
AB  - In an attempt to evaluate the toxicological condition of the most important river and artificial lakes in Serbia, 52 grab-samples were collected from different locations. Sediment samples were analyzed for PCBs (PCB 28, PCB 52, PCB 101, PCB 138, PCB 153, PCB 180, and PCB 194), organochlorine pesticides (alpha-HCH, beta-HCH, gamma-HCH benzene hexachloride, heptachlor, heptachlor epoxide, aldrin, endrin, dieldrin, DDE, p,p'-DDD, p,p'-DDT, o,p'-DDT, and methoxychlor), triazine herbicides (atrazine, simazine, and propazine) and PAHs (fluoranthene, benzo [b]fluoranthene, benzo[k]fluoranthene, benzo[a]pyrene, benzo[g,h,i]berylene, indeno[1,2,3,-c,d]pyrene). The principal objective was to establish the considered basins. The content of triazine herbicides were below the detection limits ( LT  MDL) in all sediment samples. Total contents of PCBs ranged from  LT  MDL to 57.0 mu g kg(-1) and PAHs from  LT  MDL to 728 mu g kg(-1). The concentrations of organochlorine pesticides ranged from  LT  MDL to 113 mu g kg(-1). The most abundant organochlorine pesticide was the DDT and its degradation products. Obtained result shows ongoing recent inputs of DDTs to the rivers. The evaluations suggest that environmental persistent toxic substances levels are generally relatively low, although organochlorine pesticides may be an issue in some areas of the basin (Tisa, Sava, and Topciderska river).
PB  - Elsevier
T2  - Journal of Geochemical Exploration
T1  - Persistent organic pollutants (POPs) in sediments from river and artificial lakes in Serbia
VL  - 180
SP  - 91
EP  - 100
DO  - 10.1016/j.gexplo.2017.06.008
ER  - 

@article{
author = "Sakan, Sanja and Ostojić, Bojana and Đorđević, Dragana",
year = "2017",
abstract = "In an attempt to evaluate the toxicological condition of the most important river and artificial lakes in Serbia, 52 grab-samples were collected from different locations. Sediment samples were analyzed for PCBs (PCB 28, PCB 52, PCB 101, PCB 138, PCB 153, PCB 180, and PCB 194), organochlorine pesticides (alpha-HCH, beta-HCH, gamma-HCH benzene hexachloride, heptachlor, heptachlor epoxide, aldrin, endrin, dieldrin, DDE, p,p'-DDD, p,p'-DDT, o,p'-DDT, and methoxychlor), triazine herbicides (atrazine, simazine, and propazine) and PAHs (fluoranthene, benzo [b]fluoranthene, benzo[k]fluoranthene, benzo[a]pyrene, benzo[g,h,i]berylene, indeno[1,2,3,-c,d]pyrene). The principal objective was to establish the considered basins. The content of triazine herbicides were below the detection limits ( LT  MDL) in all sediment samples. Total contents of PCBs ranged from  LT  MDL to 57.0 mu g kg(-1) and PAHs from  LT  MDL to 728 mu g kg(-1). The concentrations of organochlorine pesticides ranged from  LT  MDL to 113 mu g kg(-1). The most abundant organochlorine pesticide was the DDT and its degradation products. Obtained result shows ongoing recent inputs of DDTs to the rivers. The evaluations suggest that environmental persistent toxic substances levels are generally relatively low, although organochlorine pesticides may be an issue in some areas of the basin (Tisa, Sava, and Topciderska river).",
publisher = "Elsevier",
journal = "Journal of Geochemical Exploration",
title = "Persistent organic pollutants (POPs) in sediments from river and artificial lakes in Serbia",
volume = "180",
pages = "91-100",
doi = "10.1016/j.gexplo.2017.06.008"
}

Sakan, S., Ostojić, B.,& Đorđević, D.. (2017). Persistent organic pollutants (POPs) in sediments from river and artificial lakes in Serbia. in Journal of Geochemical Exploration
Elsevier., 180, 91-100.
https://doi.org/10.1016/j.gexplo.2017.06.008

Sakan S, Ostojić B, Đorđević D. Persistent organic pollutants (POPs) in sediments from river and artificial lakes in Serbia. in Journal of Geochemical Exploration. 2017;180:91-100.
doi:10.1016/j.gexplo.2017.06.008 .

Sakan, Sanja, Ostojić, Bojana, Đorđević, Dragana, "Persistent organic pollutants (POPs) in sediments from river and artificial lakes in Serbia" in Journal of Geochemical Exploration, 180 (2017):91-100,
https://doi.org/10.1016/j.gexplo.2017.06.008 . .

TY  - JOUR
AU  - Sakan, Sanja
AU  - Ostojić, Bojana
AU  - Đorđević, Dragana
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2144
AB  - In an attempt to evaluate the toxicological condition of the most important river and artificial lakes in Serbia, 52 grab-samples were collected from different locations. Sediment samples were analyzed for PCBs (PCB 28, PCB 52, PCB 101, PCB 138, PCB 153, PCB 180, and PCB 194), organochlorine pesticides (alpha-HCH, beta-HCH, gamma-HCH benzene hexachloride, heptachlor, heptachlor epoxide, aldrin, endrin, dieldrin, DDE, p,p'-DDD, p,p'-DDT, o,p'-DDT, and methoxychlor), triazine herbicides (atrazine, simazine, and propazine) and PAHs (fluoranthene, benzo [b]fluoranthene, benzo[k]fluoranthene, benzo[a]pyrene, benzo[g,h,i]berylene, indeno[1,2,3,-c,d]pyrene). The principal objective was to establish the considered basins. The content of triazine herbicides were below the detection limits ( LT  MDL) in all sediment samples. Total contents of PCBs ranged from  LT  MDL to 57.0 mu g kg(-1) and PAHs from  LT  MDL to 728 mu g kg(-1). The concentrations of organochlorine pesticides ranged from  LT  MDL to 113 mu g kg(-1). The most abundant organochlorine pesticide was the DDT and its degradation products. Obtained result shows ongoing recent inputs of DDTs to the rivers. The evaluations suggest that environmental persistent toxic substances levels are generally relatively low, although organochlorine pesticides may be an issue in some areas of the basin (Tisa, Sava, and Topciderska river).
PB  - Elsevier
T2  - Journal of Geochemical Exploration
T1  - Persistent organic pollutants (POPs) in sediments from river and artificial lakes in Serbia
VL  - 180
SP  - 91
EP  - 100
DO  - 10.1016/j.gexplo.2017.06.008
ER  - 

@article{
author = "Sakan, Sanja and Ostojić, Bojana and Đorđević, Dragana",
year = "2017",
abstract = "In an attempt to evaluate the toxicological condition of the most important river and artificial lakes in Serbia, 52 grab-samples were collected from different locations. Sediment samples were analyzed for PCBs (PCB 28, PCB 52, PCB 101, PCB 138, PCB 153, PCB 180, and PCB 194), organochlorine pesticides (alpha-HCH, beta-HCH, gamma-HCH benzene hexachloride, heptachlor, heptachlor epoxide, aldrin, endrin, dieldrin, DDE, p,p'-DDD, p,p'-DDT, o,p'-DDT, and methoxychlor), triazine herbicides (atrazine, simazine, and propazine) and PAHs (fluoranthene, benzo [b]fluoranthene, benzo[k]fluoranthene, benzo[a]pyrene, benzo[g,h,i]berylene, indeno[1,2,3,-c,d]pyrene). The principal objective was to establish the considered basins. The content of triazine herbicides were below the detection limits ( LT  MDL) in all sediment samples. Total contents of PCBs ranged from  LT  MDL to 57.0 mu g kg(-1) and PAHs from  LT  MDL to 728 mu g kg(-1). The concentrations of organochlorine pesticides ranged from  LT  MDL to 113 mu g kg(-1). The most abundant organochlorine pesticide was the DDT and its degradation products. Obtained result shows ongoing recent inputs of DDTs to the rivers. The evaluations suggest that environmental persistent toxic substances levels are generally relatively low, although organochlorine pesticides may be an issue in some areas of the basin (Tisa, Sava, and Topciderska river).",
publisher = "Elsevier",
journal = "Journal of Geochemical Exploration",
title = "Persistent organic pollutants (POPs) in sediments from river and artificial lakes in Serbia",
volume = "180",
pages = "91-100",
doi = "10.1016/j.gexplo.2017.06.008"
}

Sakan, S., Ostojić, B.,& Đorđević, D.. (2017). Persistent organic pollutants (POPs) in sediments from river and artificial lakes in Serbia. in Journal of Geochemical Exploration
Elsevier., 180, 91-100.
https://doi.org/10.1016/j.gexplo.2017.06.008

Sakan S, Ostojić B, Đorđević D. Persistent organic pollutants (POPs) in sediments from river and artificial lakes in Serbia. in Journal of Geochemical Exploration. 2017;180:91-100.
doi:10.1016/j.gexplo.2017.06.008 .

Sakan, Sanja, Ostojić, Bojana, Đorđević, Dragana, "Persistent organic pollutants (POPs) in sediments from river and artificial lakes in Serbia" in Journal of Geochemical Exploration, 180 (2017):91-100,
https://doi.org/10.1016/j.gexplo.2017.06.008 . .

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  - Ostojić, Bojana
AU  - Schwerdtfeger, Peter
AU  - Bunker, P. R.
AU  - Jensen, Per
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4311
AB  - We present the results of ab initio calculations for the lower electronic states of the Group 15 (pnictogen) dihydrides, SbH2 and BiH2. For each of these molecules the two lowest electronic states become degenerate at linearity and are therefore subject to the Renner effect. Spin-orbit coupling is also strong in these two heavy-element containing molecules. For the lowest two electronic states of SbH2, we construct the three dimensional potential energy surfaces and corresponding dipole moment and transition moment surfaces by multi-reference configuration interaction techniques. Including both the Renner effect and spin-orbit coupling, we calculate term values and simulate the rovibrational and rovibronic spectra of SbH2. Excellent agreement is obtained with the results of matrix isolation infrared spectroscopic studies and with gas phase electronic spectroscopic studies in absorption. For the heavier dihydride BiH2 we calculate bending potential curves and the spin-orbit coupling constant for comparison. For SbH2 we further study the local mode vibrational behavior and the formation of rovibronic energy level clusters in high angular momentum states.
PB  - Academic Press Inc Elsevier Science, San Diego
T2  - Journal of Molecular Spectroscopy
T1  - An ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2
VL  - 330
SP  - 130
EP  - 141
DO  - 10.1016/j.jms.2016.03.004
ER  - 

@article{
author = "Ostojić, Bojana and Schwerdtfeger, Peter and Bunker, P. R. and Jensen, Per",
year = "2016",
abstract = "We present the results of ab initio calculations for the lower electronic states of the Group 15 (pnictogen) dihydrides, SbH2 and BiH2. For each of these molecules the two lowest electronic states become degenerate at linearity and are therefore subject to the Renner effect. Spin-orbit coupling is also strong in these two heavy-element containing molecules. For the lowest two electronic states of SbH2, we construct the three dimensional potential energy surfaces and corresponding dipole moment and transition moment surfaces by multi-reference configuration interaction techniques. Including both the Renner effect and spin-orbit coupling, we calculate term values and simulate the rovibrational and rovibronic spectra of SbH2. Excellent agreement is obtained with the results of matrix isolation infrared spectroscopic studies and with gas phase electronic spectroscopic studies in absorption. For the heavier dihydride BiH2 we calculate bending potential curves and the spin-orbit coupling constant for comparison. For SbH2 we further study the local mode vibrational behavior and the formation of rovibronic energy level clusters in high angular momentum states.",
publisher = "Academic Press Inc Elsevier Science, San Diego",
journal = "Journal of Molecular Spectroscopy",
title = "An ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2",
volume = "330",
pages = "130-141",
doi = "10.1016/j.jms.2016.03.004"
}

Ostojić, B., Schwerdtfeger, P., Bunker, P. R.,& Jensen, P.. (2016). An ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2. in Journal of Molecular Spectroscopy
Academic Press Inc Elsevier Science, San Diego., 330, 130-141.
https://doi.org/10.1016/j.jms.2016.03.004

Ostojić B, Schwerdtfeger P, Bunker PR, Jensen P. An ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2. in Journal of Molecular Spectroscopy. 2016;330:130-141.
doi:10.1016/j.jms.2016.03.004 .

Ostojić, Bojana, Schwerdtfeger, Peter, Bunker, P. R., Jensen, Per, "An ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2" in Journal of Molecular Spectroscopy, 330 (2016):130-141,
https://doi.org/10.1016/j.jms.2016.03.004 . .

TY  - JOUR
AU  - Ostojić, Bojana
AU  - Schwerdtfeger, Peter
AU  - Bunker, P. R.
AU  - Jensen, Per
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1904
AB  - We present the results of ab initio calculations for the lower electronic states of the Group 15 (pnictogen) dihydrides, SbH2 and BiH2. For each of these molecules the two lowest electronic states become degenerate at linearity and are therefore subject to the Renner effect. Spin-orbit coupling is also strong in these two heavy-element containing molecules. For the lowest two electronic states of SbH2, we construct the three dimensional potential energy surfaces and corresponding dipole moment and transition moment surfaces by multi-reference configuration interaction techniques. Including both the Renner effect and spin-orbit coupling, we calculate term values and simulate the rovibrational and rovibronic spectra of SbH2. Excellent agreement is obtained with the results of matrix isolation infrared spectroscopic studies and with gas phase electronic spectroscopic studies in absorption. For the heavier dihydride BiH2 we calculate bending potential curves and the spin-orbit coupling constant for comparison. For SbH2 we further study the local mode vibrational behavior and the formation of rovibronic energy level clusters in high angular momentum states.
PB  - Academic Press Inc Elsevier Science, San Diego
T2  - Journal of Molecular Spectroscopy
T1  - An ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2
VL  - 330
SP  - 130
EP  - 141
DO  - 10.1016/j.jms.2016.03.004
ER  - 

@article{
author = "Ostojić, Bojana and Schwerdtfeger, Peter and Bunker, P. R. and Jensen, Per",
year = "2016",
abstract = "We present the results of ab initio calculations for the lower electronic states of the Group 15 (pnictogen) dihydrides, SbH2 and BiH2. For each of these molecules the two lowest electronic states become degenerate at linearity and are therefore subject to the Renner effect. Spin-orbit coupling is also strong in these two heavy-element containing molecules. For the lowest two electronic states of SbH2, we construct the three dimensional potential energy surfaces and corresponding dipole moment and transition moment surfaces by multi-reference configuration interaction techniques. Including both the Renner effect and spin-orbit coupling, we calculate term values and simulate the rovibrational and rovibronic spectra of SbH2. Excellent agreement is obtained with the results of matrix isolation infrared spectroscopic studies and with gas phase electronic spectroscopic studies in absorption. For the heavier dihydride BiH2 we calculate bending potential curves and the spin-orbit coupling constant for comparison. For SbH2 we further study the local mode vibrational behavior and the formation of rovibronic energy level clusters in high angular momentum states.",
publisher = "Academic Press Inc Elsevier Science, San Diego",
journal = "Journal of Molecular Spectroscopy",
title = "An ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2",
volume = "330",
pages = "130-141",
doi = "10.1016/j.jms.2016.03.004"
}

Ostojić, B., Schwerdtfeger, P., Bunker, P. R.,& Jensen, P.. (2016). An ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2. in Journal of Molecular Spectroscopy
Academic Press Inc Elsevier Science, San Diego., 330, 130-141.
https://doi.org/10.1016/j.jms.2016.03.004

Ostojić B, Schwerdtfeger P, Bunker PR, Jensen P. An ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2. in Journal of Molecular Spectroscopy. 2016;330:130-141.
doi:10.1016/j.jms.2016.03.004 .

Ostojić, Bojana, Schwerdtfeger, Peter, Bunker, P. R., Jensen, Per, "An ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2" in Journal of Molecular Spectroscopy, 330 (2016):130-141,
https://doi.org/10.1016/j.jms.2016.03.004 . .

TY  - JOUR
AU  - Ostojić, Bojana
AU  - Đorđević, Dragana
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1737
AB  - The equilibrium geometries, relative energies, IR and Raman spectra, vertical ionization potentials (IP), vertical electron affinities (EA), dipole moments (mu), electronic dipole polarizabilities (alpha), and molecular electrostatic potentials (MEP) of two species that show very high mutagenicity, 1-nitro-6-azabenzo[a]pyrene N-oxide (1-N-6-ABPO) and 3-nitro-6-azabenzo[a]pyrene N-oxide (3-N-6-ABPO), are investigated by means of Density Functional Theory (DFT) using B3LYP functional with different basis sets. The 3-N-6-ABPO isomer was estimated to be much more mutagenic in Salmonella typhimurium tester strain TA98 (396 000 revertants/nmol) than 1-N-6-ABPO (36 100 revertants/nmol) (Fukuhara et al., 1992). The results show that for both isomers the structural, energetic, and vibrational properties are similar. The orientation of the nitro group with respect to the plane of the aromatic system as well as the nitroreduction and oxidation reaction and polarizability seem not be important for the determination of different mutagenic behavior of these isomers. However, the dipole moment of 3-N-6-ABPO is about 3 times that of 1-N-6-ABPO. The larger dipole moment and the different electronic charge distribution of 3-N-6-ABPO compared to 1-N-6-ABPO imply stronger electrostatic and inductive molecular interactions so that the active site of the enzyme involved in the mutagenic activation can more effectively bind 3-N-6-ABPO compared to 1-N-6-ABPO.
PB  - Elsevier
T2  - Journal of Hazardous Materials
T1  - Two nitro derivatives of azabenzo[a]pyrene N-oxide: Electronic properties and their relation to mutagenic activity
VL  - 285
SP  - 94
EP  - 102
DO  - 10.1016/j.jhazmat.2014.11.032
ER  - 

@article{
author = "Ostojić, Bojana and Đorđević, Dragana",
year = "2015",
abstract = "The equilibrium geometries, relative energies, IR and Raman spectra, vertical ionization potentials (IP), vertical electron affinities (EA), dipole moments (mu), electronic dipole polarizabilities (alpha), and molecular electrostatic potentials (MEP) of two species that show very high mutagenicity, 1-nitro-6-azabenzo[a]pyrene N-oxide (1-N-6-ABPO) and 3-nitro-6-azabenzo[a]pyrene N-oxide (3-N-6-ABPO), are investigated by means of Density Functional Theory (DFT) using B3LYP functional with different basis sets. The 3-N-6-ABPO isomer was estimated to be much more mutagenic in Salmonella typhimurium tester strain TA98 (396 000 revertants/nmol) than 1-N-6-ABPO (36 100 revertants/nmol) (Fukuhara et al., 1992). The results show that for both isomers the structural, energetic, and vibrational properties are similar. The orientation of the nitro group with respect to the plane of the aromatic system as well as the nitroreduction and oxidation reaction and polarizability seem not be important for the determination of different mutagenic behavior of these isomers. However, the dipole moment of 3-N-6-ABPO is about 3 times that of 1-N-6-ABPO. The larger dipole moment and the different electronic charge distribution of 3-N-6-ABPO compared to 1-N-6-ABPO imply stronger electrostatic and inductive molecular interactions so that the active site of the enzyme involved in the mutagenic activation can more effectively bind 3-N-6-ABPO compared to 1-N-6-ABPO.",
publisher = "Elsevier",
journal = "Journal of Hazardous Materials",
title = "Two nitro derivatives of azabenzo[a]pyrene N-oxide: Electronic properties and their relation to mutagenic activity",
volume = "285",
pages = "94-102",
doi = "10.1016/j.jhazmat.2014.11.032"
}

Ostojić, B.,& Đorđević, D.. (2015). Two nitro derivatives of azabenzo[a]pyrene N-oxide: Electronic properties and their relation to mutagenic activity. in Journal of Hazardous Materials
Elsevier., 285, 94-102.
https://doi.org/10.1016/j.jhazmat.2014.11.032

Ostojić B, Đorđević D. Two nitro derivatives of azabenzo[a]pyrene N-oxide: Electronic properties and their relation to mutagenic activity. in Journal of Hazardous Materials. 2015;285:94-102.
doi:10.1016/j.jhazmat.2014.11.032 .

Ostojić, Bojana, Đorđević, Dragana, "Two nitro derivatives of azabenzo[a]pyrene N-oxide: Electronic properties and their relation to mutagenic activity" in Journal of Hazardous Materials, 285 (2015):94-102,
https://doi.org/10.1016/j.jhazmat.2014.11.032 . .

TY  - JOUR
AU  - Francuski, Bojana M
AU  - Novakovic, Sladjana B
AU  - Ostojić, Bojana
AU  - Francuski, Djordje D
AU  - Bogdanović, Goran A.
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1621
AB  - Theoretical charge density analysis of the thioureido based compound 4-methyl-3-thiosemicarbazide (MeTSC) is used in this study with the aim to provide additional insight into electronic features of the thioureido sulfur acceptor and the corresponding D-H...S hydrogen bonding (D=N, C). The present work is motivated by our earlier experimental charge density study on the same compound that pointed out to a great flexibility of the thioureido S acceptor and its ability to adjust the lone pair electron density to the donor groups in simultaneous hydrogen bonding. Through the additional theoretical approach we were able to single out different fragments of MeTSC crystal and to carefully follow the changes in electron density properties of the S acceptors belonging to: isolated MeTSC monomers (i.e. two crystallographically independent molecules), eight D-H...S bonded dimers and MeTSC molecules placed in full crystal environment, where each S atom engages in four hydrogen bonds. Deformation density of the sulfur's lone electron pair, topological properties of D-H...S interactions and electrostatic potential are here examined in order to comprehend the mutual influence and potential cooperative effects of the four simultaneously formed interactions to each of the S acceptors. The hydrogen bonding involving thioureido S acceptor is also investigated in terms of the energetic properties of the eight real MeTSC dimers existing in the crystal structure, and additional systems MeTSC/MeOH and acetone/MeOH. The latter systems are designed with the purpose of direct comparison and ranking of interactions involving thioureido S to those involving more conventional, carbonyl O acceptor. Energetic features were thoroughly studied through electrostatic interactions energies (XD2006), cohesive energies (CRYSTAL09) and ab initio approach employing the coupled-cluster single S and doubles augmented by a perturbational correction for connected triple excitations (CCSD(T)) method.
PB  - Elsevier
T2  - Computational and Theoretical Chemistry
T1  - Electronic features and hydrogen bonding capacity of the sulfur acceptor in thioureido-based compounds. Part 2. Further insight by theoretical charge density study
VL  - 1067
SP  - 93
EP  - 102
DO  - 10.1016/j.comptc.2015.05.024
ER  - 

@article{
author = "Francuski, Bojana M and Novakovic, Sladjana B and Ostojić, Bojana and Francuski, Djordje D and Bogdanović, Goran A.",
year = "2015",
abstract = "Theoretical charge density analysis of the thioureido based compound 4-methyl-3-thiosemicarbazide (MeTSC) is used in this study with the aim to provide additional insight into electronic features of the thioureido sulfur acceptor and the corresponding D-H...S hydrogen bonding (D=N, C). The present work is motivated by our earlier experimental charge density study on the same compound that pointed out to a great flexibility of the thioureido S acceptor and its ability to adjust the lone pair electron density to the donor groups in simultaneous hydrogen bonding. Through the additional theoretical approach we were able to single out different fragments of MeTSC crystal and to carefully follow the changes in electron density properties of the S acceptors belonging to: isolated MeTSC monomers (i.e. two crystallographically independent molecules), eight D-H...S bonded dimers and MeTSC molecules placed in full crystal environment, where each S atom engages in four hydrogen bonds. Deformation density of the sulfur's lone electron pair, topological properties of D-H...S interactions and electrostatic potential are here examined in order to comprehend the mutual influence and potential cooperative effects of the four simultaneously formed interactions to each of the S acceptors. The hydrogen bonding involving thioureido S acceptor is also investigated in terms of the energetic properties of the eight real MeTSC dimers existing in the crystal structure, and additional systems MeTSC/MeOH and acetone/MeOH. The latter systems are designed with the purpose of direct comparison and ranking of interactions involving thioureido S to those involving more conventional, carbonyl O acceptor. Energetic features were thoroughly studied through electrostatic interactions energies (XD2006), cohesive energies (CRYSTAL09) and ab initio approach employing the coupled-cluster single S and doubles augmented by a perturbational correction for connected triple excitations (CCSD(T)) method.",
publisher = "Elsevier",
journal = "Computational and Theoretical Chemistry",
title = "Electronic features and hydrogen bonding capacity of the sulfur acceptor in thioureido-based compounds. Part 2. Further insight by theoretical charge density study",
volume = "1067",
pages = "93-102",
doi = "10.1016/j.comptc.2015.05.024"
}

Francuski, B. M., Novakovic, S. B., Ostojić, B., Francuski, D. D.,& Bogdanović, G. A.. (2015). Electronic features and hydrogen bonding capacity of the sulfur acceptor in thioureido-based compounds. Part 2. Further insight by theoretical charge density study. in Computational and Theoretical Chemistry
Elsevier., 1067, 93-102.
https://doi.org/10.1016/j.comptc.2015.05.024

Francuski BM, Novakovic SB, Ostojić B, Francuski DD, Bogdanović GA. Electronic features and hydrogen bonding capacity of the sulfur acceptor in thioureido-based compounds. Part 2. Further insight by theoretical charge density study. in Computational and Theoretical Chemistry. 2015;1067:93-102.
doi:10.1016/j.comptc.2015.05.024 .

Francuski, Bojana M, Novakovic, Sladjana B, Ostojić, Bojana, Francuski, Djordje D, Bogdanović, Goran A., "Electronic features and hydrogen bonding capacity of the sulfur acceptor in thioureido-based compounds. Part 2. Further insight by theoretical charge density study" in Computational and Theoretical Chemistry, 1067 (2015):93-102,
https://doi.org/10.1016/j.comptc.2015.05.024 . .

TY  - JOUR
AU  - Ostojić, Bojana
AU  - Đorđević, Dragana
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1614
AB  - The physico-chemical properties of nitroazaphenanthrene isomers: 4-nitro-9-azaphenanthrene (4-N-9-Aph), 5-nitro-9-azaphenanthrene (5-N-9-Aph), 6-nitro-4-azaphenanthrene (6-N-4-Aph), 8-nitro-1-azaphenanthrene (8-N-1-Aph), and 8-nitro-4-azaphenanthrene (8-N-4-Aph) have been investigated theoretically using Density Functional Theory (DFT) calculations. Equilibrium geometries, relative stability, ionization potentials, electron affinities, molecular electrostatic potentials, dipole moments, electric polarizabilities, and vibrational properties of these isomers are presented. Averaged O-N-C-C dihedral angle, dipole moment, polarizability, the summation of IR intensities (Sigma I-IR) and the summation of Raman activities (Sigma A(Raman)) over all 3N-6 vibrational degrees of freedom are sensitive to the structure of isomers. A very good linear relationship between Sigma A(Raman) values (R = 1.00) and the Salmonella typhimurium strain TA98(-S9) mutagenic activity of the investigated nitroazaphenanthrene isomers (Tokiwa et al., 2003) reveals a very important role of inductive and dispersive forces on the mutagenic pathways of the investigated isomers.
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Chemosphere
T1  - Electronic properties of environmental pollutants and their mutagenic activity: Nitro derivatives of azaphenanthrenes
VL  - 135
SP  - 319
EP  - 324
DO  - 10.1016/j.chemosphere.2015.04.073
ER  - 

@article{
author = "Ostojić, Bojana and Đorđević, Dragana",
year = "2015",
abstract = "The physico-chemical properties of nitroazaphenanthrene isomers: 4-nitro-9-azaphenanthrene (4-N-9-Aph), 5-nitro-9-azaphenanthrene (5-N-9-Aph), 6-nitro-4-azaphenanthrene (6-N-4-Aph), 8-nitro-1-azaphenanthrene (8-N-1-Aph), and 8-nitro-4-azaphenanthrene (8-N-4-Aph) have been investigated theoretically using Density Functional Theory (DFT) calculations. Equilibrium geometries, relative stability, ionization potentials, electron affinities, molecular electrostatic potentials, dipole moments, electric polarizabilities, and vibrational properties of these isomers are presented. Averaged O-N-C-C dihedral angle, dipole moment, polarizability, the summation of IR intensities (Sigma I-IR) and the summation of Raman activities (Sigma A(Raman)) over all 3N-6 vibrational degrees of freedom are sensitive to the structure of isomers. A very good linear relationship between Sigma A(Raman) values (R = 1.00) and the Salmonella typhimurium strain TA98(-S9) mutagenic activity of the investigated nitroazaphenanthrene isomers (Tokiwa et al., 2003) reveals a very important role of inductive and dispersive forces on the mutagenic pathways of the investigated isomers.",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Chemosphere",
title = "Electronic properties of environmental pollutants and their mutagenic activity: Nitro derivatives of azaphenanthrenes",
volume = "135",
pages = "319-324",
doi = "10.1016/j.chemosphere.2015.04.073"
}

Ostojić, B.,& Đorđević, D.. (2015). Electronic properties of environmental pollutants and their mutagenic activity: Nitro derivatives of azaphenanthrenes. in Chemosphere
Oxford : Pergamon-Elsevier Science Ltd., 135, 319-324.
https://doi.org/10.1016/j.chemosphere.2015.04.073

Ostojić B, Đorđević D. Electronic properties of environmental pollutants and their mutagenic activity: Nitro derivatives of azaphenanthrenes. in Chemosphere. 2015;135:319-324.
doi:10.1016/j.chemosphere.2015.04.073 .

Ostojić, Bojana, Đorđević, Dragana, "Electronic properties of environmental pollutants and their mutagenic activity: Nitro derivatives of azaphenanthrenes" in Chemosphere, 135 (2015):319-324,
https://doi.org/10.1016/j.chemosphere.2015.04.073 . .

TY  - JOUR
AU  - Ostojić, Bojana
AU  - Jensen, Per
AU  - Schwerdtfeger, Peter
AU  - Bunker, P. R.
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3167
AB  - This ab initio study of Group 2 M2O hypermetallic oxides focuses mainly on the two heaviest members, Ba20 and Ra20. In accordance with previous studies in our group on the Be, Mg, Ca and Sr hypermetallic oxides, we find that the Ba0Ba and Ra0Ra molecules have a linear X1Eg+ ground electronic state and a very low lying first excited 5/3Eu+ triplet electronic state. Special attention is placed on calculating and understanding how the singlet-triplet splitting and singlet-triplet interaction strength vary down the series. The calculations reveal that MgOMg shows the largest singlet-triplet splitting and does not fit into the overall trend down the Group 2 series of elements. However, in all cases the extent of the singlettriplet interaction between vibronic levels of the (X) over tilde and (alpha) over tilde states is very small. On the experimental side, there is literature evidence for the formation of electronically excited Ba2O in oxidation reactions of barium dimers, and our calculations of excited singlet and triplet state energies support that assignment.
PB  - Academic Press Inc Elsevier Science, San Diego
T2  - Journal of Molecular Spectroscopy
T1  - Singlet-triplet interaction in Group 2 M2O hypermetallic oxides
VL  - 301
SP  - 20
EP  - 24
DO  - 10.1016/j.jms.2014.05.003
ER  - 

@article{
author = "Ostojić, Bojana and Jensen, Per and Schwerdtfeger, Peter and Bunker, P. R.",
year = "2014",
abstract = "This ab initio study of Group 2 M2O hypermetallic oxides focuses mainly on the two heaviest members, Ba20 and Ra20. In accordance with previous studies in our group on the Be, Mg, Ca and Sr hypermetallic oxides, we find that the Ba0Ba and Ra0Ra molecules have a linear X1Eg+ ground electronic state and a very low lying first excited 5/3Eu+ triplet electronic state. Special attention is placed on calculating and understanding how the singlet-triplet splitting and singlet-triplet interaction strength vary down the series. The calculations reveal that MgOMg shows the largest singlet-triplet splitting and does not fit into the overall trend down the Group 2 series of elements. However, in all cases the extent of the singlettriplet interaction between vibronic levels of the (X) over tilde and (alpha) over tilde states is very small. On the experimental side, there is literature evidence for the formation of electronically excited Ba2O in oxidation reactions of barium dimers, and our calculations of excited singlet and triplet state energies support that assignment.",
publisher = "Academic Press Inc Elsevier Science, San Diego",
journal = "Journal of Molecular Spectroscopy",
title = "Singlet-triplet interaction in Group 2 M2O hypermetallic oxides",
volume = "301",
pages = "20-24",
doi = "10.1016/j.jms.2014.05.003"
}

Ostojić, B., Jensen, P., Schwerdtfeger, P.,& Bunker, P. R.. (2014). Singlet-triplet interaction in Group 2 M2O hypermetallic oxides. in Journal of Molecular Spectroscopy
Academic Press Inc Elsevier Science, San Diego., 301, 20-24.
https://doi.org/10.1016/j.jms.2014.05.003

Ostojić B, Jensen P, Schwerdtfeger P, Bunker PR. Singlet-triplet interaction in Group 2 M2O hypermetallic oxides. in Journal of Molecular Spectroscopy. 2014;301:20-24.
doi:10.1016/j.jms.2014.05.003 .

Ostojić, Bojana, Jensen, Per, Schwerdtfeger, Peter, Bunker, P. R., "Singlet-triplet interaction in Group 2 M2O hypermetallic oxides" in Journal of Molecular Spectroscopy, 301 (2014):20-24,
https://doi.org/10.1016/j.jms.2014.05.003 . .

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  - Jensen, Per
AU  - Schwerdtfeger, Peter
AU  - Bunker, P. R.
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1559
AB  - This ab initio study of Group 2 M2O hypermetallic oxides focuses mainly on the two heaviest members, Ba20 and Ra20. In accordance with previous studies in our group on the Be, Mg, Ca and Sr hypermetallic oxides, we find that the Ba0Ba and Ra0Ra molecules have a linear X1Eg+ ground electronic state and a very low lying first excited 5/3Eu+ triplet electronic state. Special attention is placed on calculating and understanding how the singlet-triplet splitting and singlet-triplet interaction strength vary down the series. The calculations reveal that MgOMg shows the largest singlet-triplet splitting and does not fit into the overall trend down the Group 2 series of elements. However, in all cases the extent of the singlettriplet interaction between vibronic levels of the (X) over tilde and (alpha) over tilde states is very small. On the experimental side, there is literature evidence for the formation of electronically excited Ba2O in oxidation reactions of barium dimers, and our calculations of excited singlet and triplet state energies support that assignment.
PB  - Academic Press Inc Elsevier Science, San Diego
T2  - Journal of Molecular Spectroscopy
T1  - Singlet-triplet interaction in Group 2 M2O hypermetallic oxides
VL  - 301
SP  - 20
EP  - 24
DO  - 10.1016/j.jms.2014.05.003
ER  - 

@article{
author = "Ostojić, Bojana and Jensen, Per and Schwerdtfeger, Peter and Bunker, P. R.",
year = "2014",
abstract = "This ab initio study of Group 2 M2O hypermetallic oxides focuses mainly on the two heaviest members, Ba20 and Ra20. In accordance with previous studies in our group on the Be, Mg, Ca and Sr hypermetallic oxides, we find that the Ba0Ba and Ra0Ra molecules have a linear X1Eg+ ground electronic state and a very low lying first excited 5/3Eu+ triplet electronic state. Special attention is placed on calculating and understanding how the singlet-triplet splitting and singlet-triplet interaction strength vary down the series. The calculations reveal that MgOMg shows the largest singlet-triplet splitting and does not fit into the overall trend down the Group 2 series of elements. However, in all cases the extent of the singlettriplet interaction between vibronic levels of the (X) over tilde and (alpha) over tilde states is very small. On the experimental side, there is literature evidence for the formation of electronically excited Ba2O in oxidation reactions of barium dimers, and our calculations of excited singlet and triplet state energies support that assignment.",
publisher = "Academic Press Inc Elsevier Science, San Diego",
journal = "Journal of Molecular Spectroscopy",
title = "Singlet-triplet interaction in Group 2 M2O hypermetallic oxides",
volume = "301",
pages = "20-24",
doi = "10.1016/j.jms.2014.05.003"
}

Ostojić, B., Jensen, P., Schwerdtfeger, P.,& Bunker, P. R.. (2014). Singlet-triplet interaction in Group 2 M2O hypermetallic oxides. in Journal of Molecular Spectroscopy
Academic Press Inc Elsevier Science, San Diego., 301, 20-24.
https://doi.org/10.1016/j.jms.2014.05.003

Ostojić B, Jensen P, Schwerdtfeger P, Bunker PR. Singlet-triplet interaction in Group 2 M2O hypermetallic oxides. in Journal of Molecular Spectroscopy. 2014;301:20-24.
doi:10.1016/j.jms.2014.05.003 .

Ostojić, Bojana, Jensen, Per, Schwerdtfeger, Peter, Bunker, P. R., "Singlet-triplet interaction in Group 2 M2O hypermetallic oxides" in Journal of Molecular Spectroscopy, 301 (2014):20-24,
https://doi.org/10.1016/j.jms.2014.05.003 . .

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  - CHAP
AU  - Ostojić, Bojana
AU  - Đorđević, Dragana
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1390
AB  - Alkylated polycyclic aromatic hydrocarbons (PAHs) are especially important whenuncombusted fuels are of concern. Bioremediation has become one of the most rapidlydeveloping techniques for cleaning up contaminated soil and aqueous environments and anumber of bacterial species are known to degrade PAHs present in diesel fuels.Pseudomonas has a strong PAH-degrading capacity that remains throughout the wholeprocess of biotreatment. The group of bacterial enzymes responsible for thebiodegradation of PAHs is aromatic hydrocarbon dioxygenase and they catalyze theoxidation of many aromatic compounds. Naphthalene 1,2-dioxygenase (NDO) is one ofthese enzyme systems. Following the finding of Librando and Alparone who proposedaveraged static dipole polarizability ( LT α>) values of dimethylnaphthalenes (DMNs) as apredictor of their biodegradation rates [1], in this chapter are presented the results of thetheoretical investigation of molecular properties of trimethylnaphthalenes (TMNs) [2].The results of the calculations show that values of molecular properties important fordefining the oxidative and reductive routes of TMNs vary little along the series of TMNs.It is assumed that similar to DMNs, the rate-limiting step in the biodegradation kineticsof TMNs is expected to be determined by their polarizabilities. The results of thecalculations show that the average static dipole polarizabilities of TMNs in gas phase aswell as in water solution increase in the order α,α,α-TMN  LT  α,α,β-TMN  LT  α,β,β-TMN  LT β,β,β-TMN and they can be used as predictors of the biodegradation rates of TMNs.Since naphthalene dioxygenase is capable of degrading PAHs with no more than fourrings, it is interesting to take into consideration other two- and three-rings alkylatedPAHs. The results of calculations of molecular properties of two methylanthracene (MA) isomers have shown that the calculated ionization potential (IP) and electron affinity(EA) values are close for these isomers suggesting that oxidative and reductive pathwaysshould not be critical for the biodegradation of 1-MA and 2-MA. The increase of  LT α>values on passing from 1-MA to 2-MA can play an important function in thebiodegradative process of these isomers.
PB  - Nova Science Publishers, Inc.
T2  - Diesel Fuels: Characteristics, Performances and Environmental Impacts
T1  - The molecular properties of some diesel fuel components and their biodegradation
SP  - 119
EP  - 134
UR  - https://hdl.handle.net/21.15107/rcub_cer_1390
ER  - 

@inbook{
author = "Ostojić, Bojana and Đorđević, Dragana",
year = "2013",
abstract = "Alkylated polycyclic aromatic hydrocarbons (PAHs) are especially important whenuncombusted fuels are of concern. Bioremediation has become one of the most rapidlydeveloping techniques for cleaning up contaminated soil and aqueous environments and anumber of bacterial species are known to degrade PAHs present in diesel fuels.Pseudomonas has a strong PAH-degrading capacity that remains throughout the wholeprocess of biotreatment. The group of bacterial enzymes responsible for thebiodegradation of PAHs is aromatic hydrocarbon dioxygenase and they catalyze theoxidation of many aromatic compounds. Naphthalene 1,2-dioxygenase (NDO) is one ofthese enzyme systems. Following the finding of Librando and Alparone who proposedaveraged static dipole polarizability ( LT α>) values of dimethylnaphthalenes (DMNs) as apredictor of their biodegradation rates [1], in this chapter are presented the results of thetheoretical investigation of molecular properties of trimethylnaphthalenes (TMNs) [2].The results of the calculations show that values of molecular properties important fordefining the oxidative and reductive routes of TMNs vary little along the series of TMNs.It is assumed that similar to DMNs, the rate-limiting step in the biodegradation kineticsof TMNs is expected to be determined by their polarizabilities. The results of thecalculations show that the average static dipole polarizabilities of TMNs in gas phase aswell as in water solution increase in the order α,α,α-TMN  LT  α,α,β-TMN  LT  α,β,β-TMN  LT β,β,β-TMN and they can be used as predictors of the biodegradation rates of TMNs.Since naphthalene dioxygenase is capable of degrading PAHs with no more than fourrings, it is interesting to take into consideration other two- and three-rings alkylatedPAHs. The results of calculations of molecular properties of two methylanthracene (MA) isomers have shown that the calculated ionization potential (IP) and electron affinity(EA) values are close for these isomers suggesting that oxidative and reductive pathwaysshould not be critical for the biodegradation of 1-MA and 2-MA. The increase of  LT α>values on passing from 1-MA to 2-MA can play an important function in thebiodegradative process of these isomers.",
publisher = "Nova Science Publishers, Inc.",
journal = "Diesel Fuels: Characteristics, Performances and Environmental Impacts",
booktitle = "The molecular properties of some diesel fuel components and their biodegradation",
pages = "119-134",
url = "https://hdl.handle.net/21.15107/rcub_cer_1390"
}

Ostojić, B.,& Đorđević, D.. (2013). The molecular properties of some diesel fuel components and their biodegradation. in Diesel Fuels: Characteristics, Performances and Environmental Impacts
Nova Science Publishers, Inc.., 119-134.
https://hdl.handle.net/21.15107/rcub_cer_1390

Ostojić B, Đorđević D. The molecular properties of some diesel fuel components and their biodegradation. in Diesel Fuels: Characteristics, Performances and Environmental Impacts. 2013;:119-134.
https://hdl.handle.net/21.15107/rcub_cer_1390 .

Ostojić, Bojana, Đorđević, Dragana, "The molecular properties of some diesel fuel components and their biodegradation" in Diesel Fuels: Characteristics, Performances and Environmental Impacts (2013):119-134,
https://hdl.handle.net/21.15107/rcub_cer_1390 .

TY  - CHAP
AU  - Ostojić, Bojana
AU  - Đorđević, Dragana
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1385
AB  - Alkylated naphthalenes are persistent environmental pollutants but there is still littleinformation on their characteristics. In this chapter we present the application of DensityFunctional Theory (DFT) methods for obtaining structural parameters ofdimethylnaphthalenes (DMNs) and trimethylnaphthalenes (TMNs) through fully geometryoptimization, their vibrational frequencies, IR intensities, Raman activities, and theassignment of vibrational modes in the ground electronic state. Almost all of the investigatedmolecules are characterized by a planar equilibrium geometry. The knowledge of aromaticityof these molecules based on nucleus-independent chemical shifts (NICS) can lead to a moresophisticated understanding of the reactivity of these molecules. The condensed electrophilicFukui function calculated at the B3LYP/cc-pVTZ level of theory show the localization of themost positive parts susceptible to electrophilic attack. These regions are particularly importantfrom the point of view of dioxigenation reaction on the aromatic rings of DMNs and TMNs bythe naphthalene dioxigenase (NDO) enzymes in the process of biodegradation. The obtainedequilibrium geometries and the transition state (TS) geometries enable further investigation ofthe π*-σ* hyperconjugation effects and their influence on the methyl group torsional barriersin the ground electronic state (S0). Obtained results present basis for the investigation of theconformational flexibility of the aromatic rings of these molecules using ab initio techniqueswhich can give important information about geometry relaxation of these molecules inpossible intermolecular interactions.© 2013 Nova Science Publishers, Inc. All rights reserved.
PB  - Nova Science Publishers, Inc.
T2  - Density Functional Theory: Principles, Applications and Analysis
T1  - The application of density functional theory to calculation of properties of environmentally important species di- and trimethylnaphthalenes
SP  - 171
EP  - 186
UR  - https://hdl.handle.net/21.15107/rcub_cer_1385
ER  - 

@inbook{
author = "Ostojić, Bojana and Đorđević, Dragana",
year = "2013",
abstract = "Alkylated naphthalenes are persistent environmental pollutants but there is still littleinformation on their characteristics. In this chapter we present the application of DensityFunctional Theory (DFT) methods for obtaining structural parameters ofdimethylnaphthalenes (DMNs) and trimethylnaphthalenes (TMNs) through fully geometryoptimization, their vibrational frequencies, IR intensities, Raman activities, and theassignment of vibrational modes in the ground electronic state. Almost all of the investigatedmolecules are characterized by a planar equilibrium geometry. The knowledge of aromaticityof these molecules based on nucleus-independent chemical shifts (NICS) can lead to a moresophisticated understanding of the reactivity of these molecules. The condensed electrophilicFukui function calculated at the B3LYP/cc-pVTZ level of theory show the localization of themost positive parts susceptible to electrophilic attack. These regions are particularly importantfrom the point of view of dioxigenation reaction on the aromatic rings of DMNs and TMNs bythe naphthalene dioxigenase (NDO) enzymes in the process of biodegradation. The obtainedequilibrium geometries and the transition state (TS) geometries enable further investigation ofthe π*-σ* hyperconjugation effects and their influence on the methyl group torsional barriersin the ground electronic state (S0). Obtained results present basis for the investigation of theconformational flexibility of the aromatic rings of these molecules using ab initio techniqueswhich can give important information about geometry relaxation of these molecules inpossible intermolecular interactions.© 2013 Nova Science Publishers, Inc. All rights reserved.",
publisher = "Nova Science Publishers, Inc.",
journal = "Density Functional Theory: Principles, Applications and Analysis",
booktitle = "The application of density functional theory to calculation of properties of environmentally important species di- and trimethylnaphthalenes",
pages = "171-186",
url = "https://hdl.handle.net/21.15107/rcub_cer_1385"
}

Ostojić, B.,& Đorđević, D.. (2013). The application of density functional theory to calculation of properties of environmentally important species di- and trimethylnaphthalenes. in Density Functional Theory: Principles, Applications and Analysis
Nova Science Publishers, Inc.., 171-186.
https://hdl.handle.net/21.15107/rcub_cer_1385

Ostojić B, Đorđević D. The application of density functional theory to calculation of properties of environmentally important species di- and trimethylnaphthalenes. in Density Functional Theory: Principles, Applications and Analysis. 2013;:171-186.
https://hdl.handle.net/21.15107/rcub_cer_1385 .

Ostojić, Bojana, Đorđević, Dragana, "The application of density functional theory to calculation of properties of environmentally important species di- and trimethylnaphthalenes" in Density Functional Theory: Principles, Applications and Analysis (2013):171-186,
https://hdl.handle.net/21.15107/rcub_cer_1385 .

TY  - JOUR
AU  - Ostojić, Bojana
AU  - Misic, Slobodan
AU  - Đorđević, Dragana
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1350
AB  - For almost all trimethylnaphthalenes (TMNs), the transition from a planar equilibrium ring conformation to a nonplanar conformation characterized by the torsional angle of 20 degrees results in an energy increase of less than 2.5 kcal/mol. For some of them, it is less than 1.6 kcal/mol, which indicates that these molecules can change their conformation easily through intermolecular interactions. The results of the calculations reveal a linear relationship between the averaged rigidity constant and the relative energy for all planar TMNs. The changes of rings deformational energy imposed on -electron systems of TMNs by medium polarity are negligible (less than 0.05 kcal/mol). The aromaticity indices, based on nucleus-independent chemical shifts, indicate aromatic character of TMNs. The substitution increases the ring area more than the substitution. The increase of anisotropy of dipole polarizabilities with the decrease of the area of rings for all planar TMNs, dimethylnaphthalenes and methylnaphthalenes is noticed.
PB  - Wiley-Blackwell, Hoboken
T2  - International Journal of Quantum Chemistry
T1  - A theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenes
VL  - 113
IS  - 15
SP  - 1890
EP  - 1898
DO  - 10.1002/qua.24414
ER  - 

@article{
author = "Ostojić, Bojana and Misic, Slobodan and Đorđević, Dragana",
year = "2013",
abstract = "For almost all trimethylnaphthalenes (TMNs), the transition from a planar equilibrium ring conformation to a nonplanar conformation characterized by the torsional angle of 20 degrees results in an energy increase of less than 2.5 kcal/mol. For some of them, it is less than 1.6 kcal/mol, which indicates that these molecules can change their conformation easily through intermolecular interactions. The results of the calculations reveal a linear relationship between the averaged rigidity constant and the relative energy for all planar TMNs. The changes of rings deformational energy imposed on -electron systems of TMNs by medium polarity are negligible (less than 0.05 kcal/mol). The aromaticity indices, based on nucleus-independent chemical shifts, indicate aromatic character of TMNs. The substitution increases the ring area more than the substitution. The increase of anisotropy of dipole polarizabilities with the decrease of the area of rings for all planar TMNs, dimethylnaphthalenes and methylnaphthalenes is noticed.",
publisher = "Wiley-Blackwell, Hoboken",
journal = "International Journal of Quantum Chemistry",
title = "A theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenes",
volume = "113",
number = "15",
pages = "1890-1898",
doi = "10.1002/qua.24414"
}

Ostojić, B., Misic, S.,& Đorđević, D.. (2013). A theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenes. in International Journal of Quantum Chemistry
Wiley-Blackwell, Hoboken., 113(15), 1890-1898.
https://doi.org/10.1002/qua.24414

Ostojić B, Misic S, Đorđević D. A theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenes. in International Journal of Quantum Chemistry. 2013;113(15):1890-1898.
doi:10.1002/qua.24414 .

Ostojić, Bojana, Misic, Slobodan, Đorđević, Dragana, "A theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenes" in International Journal of Quantum Chemistry, 113, no. 15 (2013):1890-1898,
https://doi.org/10.1002/qua.24414 . .