TY  - JOUR
AU  - Janjić, Goran
AU  - Jelić, Stefan
AU  - Trišović, Nemanja
AU  - Popović, Dragan
AU  - Đorđević, Ivana
AU  - Milčić, Miloš
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3882
AB  - Fluorination of compounds causes an increase in the proton-donating ability and a decrease in the proton-accepting capacity of groups in their vicinity. The formation of F···F interactions is followed by the shift of the electron density in the area of F···F contact, which creates a new region with a larger surface area, a higher negative potential, and, hence, a more pronounced accepting ability. The new region also has a greater ability to form multiple (simultaneous) interactions with species from the environment, thus compensating for the reduction of the accepting capacity of the groups in the vicinity. This phenomenon explains not only the abundance of F···F interactions in crystal structures, but also a large number of structures with F···O interactions. Only C–H···F interactions are more numerous than F···F interactions in crystal structures, which indicates a high affinity of fluorinated compounds for nonpolar groups.
PB  - American Chemical Society (ACS)
T2  - Crystal Growth and Design
T1  - New Theoretical Insight into Fluorination and Fluorine–Fluorine Interactions as a Driving Force in Crystal Structures
VL  - 20
IS  - 5
SP  - 2943
EP  - 2951
DO  - 10.1021/acs.cgd.9b01565
ER  - 

@article{
author = "Janjić, Goran and Jelić, Stefan and Trišović, Nemanja and Popović, Dragan and Đorđević, Ivana and Milčić, Miloš",
year = "2020",
abstract = "Fluorination of compounds causes an increase in the proton-donating ability and a decrease in the proton-accepting capacity of groups in their vicinity. The formation of F···F interactions is followed by the shift of the electron density in the area of F···F contact, which creates a new region with a larger surface area, a higher negative potential, and, hence, a more pronounced accepting ability. The new region also has a greater ability to form multiple (simultaneous) interactions with species from the environment, thus compensating for the reduction of the accepting capacity of the groups in the vicinity. This phenomenon explains not only the abundance of F···F interactions in crystal structures, but also a large number of structures with F···O interactions. Only C–H···F interactions are more numerous than F···F interactions in crystal structures, which indicates a high affinity of fluorinated compounds for nonpolar groups.",
publisher = "American Chemical Society (ACS)",
journal = "Crystal Growth and Design",
title = "New Theoretical Insight into Fluorination and Fluorine–Fluorine Interactions as a Driving Force in Crystal Structures",
volume = "20",
number = "5",
pages = "2943-2951",
doi = "10.1021/acs.cgd.9b01565"
}

Janjić, G., Jelić, S., Trišović, N., Popović, D., Đorđević, I.,& Milčić, M.. (2020). New Theoretical Insight into Fluorination and Fluorine–Fluorine Interactions as a Driving Force in Crystal Structures. in Crystal Growth and Design
American Chemical Society (ACS)., 20(5), 2943-2951.
https://doi.org/10.1021/acs.cgd.9b01565

Janjić G, Jelić S, Trišović N, Popović D, Đorđević I, Milčić M. New Theoretical Insight into Fluorination and Fluorine–Fluorine Interactions as a Driving Force in Crystal Structures. in Crystal Growth and Design. 2020;20(5):2943-2951.
doi:10.1021/acs.cgd.9b01565 .

Janjić, Goran, Jelić, Stefan, Trišović, Nemanja, Popović, Dragan, Đorđević, Ivana, Milčić, Miloš, "New Theoretical Insight into Fluorination and Fluorine–Fluorine Interactions as a Driving Force in Crystal Structures" in Crystal Growth and Design, 20, no. 5 (2020):2943-2951,
https://doi.org/10.1021/acs.cgd.9b01565 . .

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  - JOUR
AU  - Petković Cvetković, Jelena
AU  - Božić, Bojan
AU  - Banjac, Nebojša R.
AU  - Lađarević, Jelena
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Valentić, Nataša V.
AU  - Ušćumlić, Gordana
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3206
AB  - Novel succinimide derivatives were synthesized from 3-methyl-3-phenylsuccinic acid and substituted anilines under solvent-free conditions by using microwave irradiation. All obtained compounds were characterized by ultraviolet (UV), Fourier-transform infrared (FT-IR), 1H and 13С nuclear magnetic resonance (NMR) spectroscopy as well as by elemental analysis. The influence of the substituent electronic effects on spectroscopic data was analyzed by applying the Hammett equation. Moreover, a detailed interpretation and comparison of experimentally obtained and theoretically calculated FT-IR, UV and NMR spectra was performed. Density functional theory (DFT) calculated data of the investigated succinimides were obtained and analyzed in order to determine their structural, spectroscopic and electronic properties. Furthermore, ADMET factor profiling and in-silico prediction of potential biological activities of novel succinimide derivatives have been performed.
AB  - Novi derivati sukcinimida sintetisani su polazeći od 3-metil-3-fenilćilibarne kiseline i supstituisanih analina u mikrotalasnom reaktoru u odsustvu rastvarača. Sva jedinjenja su okarakterisana primenom UV-vidljive spektroskopije, infracrvene spektroskopije sa Furijeovom transformacijom (FT-IR), protonske nuklearne magnetne rezonancije (1H NMR), nuklearne magnetne rezonancije ugljenika-13, (13С NMR), kao i elementalnom analizom. Uticaj elektronskih efekata supstituenata na spektroskopske podatke analiziran je upotrebom Hametove jednačine. Takođe, izvršena je detaljna interpretacija, kao i poređenje eksperimentalno dobijenih i teorijski izračunatih FT-IR, UV i NMR spektara. Pored toga, urađeno je ADMET (engl. absorption, distribution, metabolism, excretion and toxicity) profilisanje i in-silico predviđanje potencijalne biološke aktivnosti novosintetisanih derivata sukcinimida.
PB  - Belgrade : Association of the Chemical Engineers of Serbia
T2  - Hemijska industrija
T1  - Spectroscopic and quantum chemical elucidation of newly synthesized 1-aryl-3-methyl-3-phenylpyrrolidine-2,5-diones as potential anticonvulsant agents
VL  - 73
IS  - 2
SP  - 125
EP  - 137
DO  - 10.2298/HEMIND190214011P
ER  - 

@article{
author = "Petković Cvetković, Jelena and Božić, Bojan and Banjac, Nebojša R. and Lađarević, Jelena and Vitnik, Vesna and Vitnik, Željko and Valentić, Nataša V. and Ušćumlić, Gordana",
year = "2019",
abstract = "Novel succinimide derivatives were synthesized from 3-methyl-3-phenylsuccinic acid and substituted anilines under solvent-free conditions by using microwave irradiation. All obtained compounds were characterized by ultraviolet (UV), Fourier-transform infrared (FT-IR), 1H and 13С nuclear magnetic resonance (NMR) spectroscopy as well as by elemental analysis. The influence of the substituent electronic effects on spectroscopic data was analyzed by applying the Hammett equation. Moreover, a detailed interpretation and comparison of experimentally obtained and theoretically calculated FT-IR, UV and NMR spectra was performed. Density functional theory (DFT) calculated data of the investigated succinimides were obtained and analyzed in order to determine their structural, spectroscopic and electronic properties. Furthermore, ADMET factor profiling and in-silico prediction of potential biological activities of novel succinimide derivatives have been performed., Novi derivati sukcinimida sintetisani su polazeći od 3-metil-3-fenilćilibarne kiseline i supstituisanih analina u mikrotalasnom reaktoru u odsustvu rastvarača. Sva jedinjenja su okarakterisana primenom UV-vidljive spektroskopije, infracrvene spektroskopije sa Furijeovom transformacijom (FT-IR), protonske nuklearne magnetne rezonancije (1H NMR), nuklearne magnetne rezonancije ugljenika-13, (13С NMR), kao i elementalnom analizom. Uticaj elektronskih efekata supstituenata na spektroskopske podatke analiziran je upotrebom Hametove jednačine. Takođe, izvršena je detaljna interpretacija, kao i poređenje eksperimentalno dobijenih i teorijski izračunatih FT-IR, UV i NMR spektara. Pored toga, urađeno je ADMET (engl. absorption, distribution, metabolism, excretion and toxicity) profilisanje i in-silico predviđanje potencijalne biološke aktivnosti novosintetisanih derivata sukcinimida.",
publisher = "Belgrade : Association of the Chemical Engineers of Serbia",
journal = "Hemijska industrija",
title = "Spectroscopic and quantum chemical elucidation of newly synthesized 1-aryl-3-methyl-3-phenylpyrrolidine-2,5-diones as potential anticonvulsant agents",
volume = "73",
number = "2",
pages = "125-137",
doi = "10.2298/HEMIND190214011P"
}

Petković Cvetković, J., Božić, B., Banjac, N. R., Lađarević, J., Vitnik, V., Vitnik, Ž., Valentić, N. V.,& Ušćumlić, G.. (2019). Spectroscopic and quantum chemical elucidation of newly synthesized 1-aryl-3-methyl-3-phenylpyrrolidine-2,5-diones as potential anticonvulsant agents. in Hemijska industrija
Belgrade : Association of the Chemical Engineers of Serbia., 73(2), 125-137.
https://doi.org/10.2298/HEMIND190214011P

Petković Cvetković J, Božić B, Banjac NR, Lađarević J, Vitnik V, Vitnik Ž, Valentić NV, Ušćumlić G. Spectroscopic and quantum chemical elucidation of newly synthesized 1-aryl-3-methyl-3-phenylpyrrolidine-2,5-diones as potential anticonvulsant agents. in Hemijska industrija. 2019;73(2):125-137.
doi:10.2298/HEMIND190214011P .

Petković Cvetković, Jelena, Božić, Bojan, Banjac, Nebojša R., Lađarević, Jelena, Vitnik, Vesna, Vitnik, Željko, Valentić, Nataša V., Ušćumlić, Gordana, "Spectroscopic and quantum chemical elucidation of newly synthesized 1-aryl-3-methyl-3-phenylpyrrolidine-2,5-diones as potential anticonvulsant agents" in Hemijska industrija, 73, no. 2 (2019):125-137,
https://doi.org/10.2298/HEMIND190214011P . .

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  - Mijin, Dušan
AU  - Božić, Bojan
AU  - Lađarević, Jelena
AU  - Matović, Luka
AU  - Ušćumlić, Gordana
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2412
AB  - Disazo pyridone dye, 4-methyl-2,6-dioxo-5-(2-(4-(phenyldiazenyl)phenyl)hydrazono)-1,2,5,6-tetrahydropyridine-3-carbonitrile, is synthesised and thoroughly characterised by a combination of experimental and computational approaches. Fourier Transform-infrared and nuclear magnetic resonance (NMR) spectra prove the existence of the hydrazone form in the solid state and in dimethyl sulphoxide, which is also supported by vibrational and NMR theoretical studies. Ultraviolet (UV) spectral properties, as well as solvatochromism in 19 solvents of different polarity, are investigated. In most of the solvents, the dye is solely present in the hydrazone form, whereas in certain solvents, an acid–base equilibrium exists. Excellent agreement between computational and experimental UV–visible data was established. Frontier Molecular Orbital analysis was performed and proved the existence of intramolecular charge transfer through the dye molecule. A molecular electrostatic potential surface was plotted over the optimised geometry to lighten the reactivity of the investigated molecule.
PB  - Blackwell Publishing Ltd
T2  - Coloration Technology
T1  - Solvatochromism and quantum mechanical investigation of disazo pyridone dye
VL  - 134
IS  - 6
SP  - 478
EP  - 490
DO  - 10.1111/cote.12369
ER  - 

@article{
author = "Mijin, Dušan and Božić, Bojan and Lađarević, Jelena and Matović, Luka and Ušćumlić, Gordana and Vitnik, Vesna and Vitnik, Željko",
year = "2018",
abstract = "Disazo pyridone dye, 4-methyl-2,6-dioxo-5-(2-(4-(phenyldiazenyl)phenyl)hydrazono)-1,2,5,6-tetrahydropyridine-3-carbonitrile, is synthesised and thoroughly characterised by a combination of experimental and computational approaches. Fourier Transform-infrared and nuclear magnetic resonance (NMR) spectra prove the existence of the hydrazone form in the solid state and in dimethyl sulphoxide, which is also supported by vibrational and NMR theoretical studies. Ultraviolet (UV) spectral properties, as well as solvatochromism in 19 solvents of different polarity, are investigated. In most of the solvents, the dye is solely present in the hydrazone form, whereas in certain solvents, an acid–base equilibrium exists. Excellent agreement between computational and experimental UV–visible data was established. Frontier Molecular Orbital analysis was performed and proved the existence of intramolecular charge transfer through the dye molecule. A molecular electrostatic potential surface was plotted over the optimised geometry to lighten the reactivity of the investigated molecule.",
publisher = "Blackwell Publishing Ltd",
journal = "Coloration Technology",
title = "Solvatochromism and quantum mechanical investigation of disazo pyridone dye",
volume = "134",
number = "6",
pages = "478-490",
doi = "10.1111/cote.12369"
}

Mijin, D., Božić, B., Lađarević, J., Matović, L., Ušćumlić, G., Vitnik, V.,& Vitnik, Ž.. (2018). Solvatochromism and quantum mechanical investigation of disazo pyridone dye. in Coloration Technology
Blackwell Publishing Ltd., 134(6), 478-490.
https://doi.org/10.1111/cote.12369

Mijin D, Božić B, Lađarević J, Matović L, Ušćumlić G, Vitnik V, Vitnik Ž. Solvatochromism and quantum mechanical investigation of disazo pyridone dye. in Coloration Technology. 2018;134(6):478-490.
doi:10.1111/cote.12369 .

Mijin, Dušan, Božić, Bojan, Lađarević, Jelena, Matović, Luka, Ušćumlić, Gordana, Vitnik, Vesna, Vitnik, Željko, "Solvatochromism and quantum mechanical investigation of disazo pyridone dye" in Coloration Technology, 134, no. 6 (2018):478-490,
https://doi.org/10.1111/cote.12369 . .

TY  - JOUR
AU  - Đorđević, Vesna
AU  - Dostanić, Jasmina
AU  - Lončarević, Davor
AU  - Ahrenkiel, Scott Phillip
AU  - Sredojević, Dušan
AU  - Svrakic, Nenad
AU  - Belić, Milivoj
AU  - Nedeljković, Jovan M.
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2160
AB  - Detailed study of Al2O3, an insulator with the band gap of about 8.7 eV, and its different organic/inorganic charge transfer complexes with visible-light photo activity is presented. In particular, prepared Al2O3 particles of the size 0.1-0.3 mu m are coated with several organic complexes - the specific details for catecholate- and salicylate-type of ligands are described below - and the light absorption properties and photocatalytic activity of such hybrids are scrutinized and compared with those of other organic/inorganic hybrid materials previously studied. In addition, the obtained experimental results are supported with quantum chemical calculations based on density functional theory.
PB  - Elsevier
T2  - Chemical Physics Letters
T1  - Hybrid visible-light responsive Al2O3 particles
VL  - 685
SP  - 416
EP  - 421
DO  - 10.1016/j.cplett.2017.08.012
ER  - 

@article{
author = "Đorđević, Vesna and Dostanić, Jasmina and Lončarević, Davor and Ahrenkiel, Scott Phillip and Sredojević, Dušan and Svrakic, Nenad and Belić, Milivoj and Nedeljković, Jovan M.",
year = "2017",
abstract = "Detailed study of Al2O3, an insulator with the band gap of about 8.7 eV, and its different organic/inorganic charge transfer complexes with visible-light photo activity is presented. In particular, prepared Al2O3 particles of the size 0.1-0.3 mu m are coated with several organic complexes - the specific details for catecholate- and salicylate-type of ligands are described below - and the light absorption properties and photocatalytic activity of such hybrids are scrutinized and compared with those of other organic/inorganic hybrid materials previously studied. In addition, the obtained experimental results are supported with quantum chemical calculations based on density functional theory.",
publisher = "Elsevier",
journal = "Chemical Physics Letters",
title = "Hybrid visible-light responsive Al2O3 particles",
volume = "685",
pages = "416-421",
doi = "10.1016/j.cplett.2017.08.012"
}

Đorđević, V., Dostanić, J., Lončarević, D., Ahrenkiel, S. P., Sredojević, D., Svrakic, N., Belić, M.,& Nedeljković, J. M.. (2017). Hybrid visible-light responsive Al2O3 particles. in Chemical Physics Letters
Elsevier., 685, 416-421.
https://doi.org/10.1016/j.cplett.2017.08.012

Đorđević V, Dostanić J, Lončarević D, Ahrenkiel SP, Sredojević D, Svrakic N, Belić M, Nedeljković JM. Hybrid visible-light responsive Al2O3 particles. in Chemical Physics Letters. 2017;685:416-421.
doi:10.1016/j.cplett.2017.08.012 .

Đorđević, Vesna, Dostanić, Jasmina, Lončarević, Davor, Ahrenkiel, Scott Phillip, Sredojević, Dušan, Svrakic, Nenad, Belić, Milivoj, Nedeljković, Jovan M., "Hybrid visible-light responsive Al2O3 particles" in Chemical Physics Letters, 685 (2017):416-421,
https://doi.org/10.1016/j.cplett.2017.08.012 . .

TY  - JOUR
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Božić, Bojan
AU  - Valentić, Nataša V.
AU  - Dilber, Sanda P.
AU  - Mijin, Dušan
AU  - Ušćumlić, Gordana
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2262
AB  - In this paper, spectroscopic and quantum mechanical investigation of nine 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes was performed, and obtained density functional theory (DFT) results were compared with experimental data. The structural and spectroscopic properties of azo-2-pyridone dyes were studied by DFT using B3LYP, CAM-B3LYP, and M06-2X methods with a 6-311++G(d,p) basis set. Comparison of results reveals that the scaled theoretical vibrational frequencies of azo dyes are in good agreement with experimental data. The time-dependent DFT calculated and experimental ultraviolet-visible (UV-vis) absorption spectra are also in good agreement. The effect of electron-donating -OCH3 and electron-withdrawing -NO2 groups on the structural parameters, vibrational frequencies, UV-vis absorption, and natural bond orbital (NBO) atomic charges were thoroughly analysed. Vibrational, UV-vis, and NBO analyses confirm that investigated dyes exist in the hydrazo tautomeric form in the solid state and ethanol solution. These analyses signify the occurrence of intramolecular charge transfer in these azo-pyridone dyes.
PB  - Blackwell Publishing Ltd
T2  - Coloration Technology
T1  - Experimental and theoretical insight into the electronic properties of 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes
VL  - 133
IS  - 3
SP  - 223
EP  - 233
DO  - 10.1111/cote.12271
ER  - 

@article{
author = "Vitnik, Vesna and Vitnik, Željko and Božić, Bojan and Valentić, Nataša V. and Dilber, Sanda P. and Mijin, Dušan and Ušćumlić, Gordana",
year = "2017",
abstract = "In this paper, spectroscopic and quantum mechanical investigation of nine 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes was performed, and obtained density functional theory (DFT) results were compared with experimental data. The structural and spectroscopic properties of azo-2-pyridone dyes were studied by DFT using B3LYP, CAM-B3LYP, and M06-2X methods with a 6-311++G(d,p) basis set. Comparison of results reveals that the scaled theoretical vibrational frequencies of azo dyes are in good agreement with experimental data. The time-dependent DFT calculated and experimental ultraviolet-visible (UV-vis) absorption spectra are also in good agreement. The effect of electron-donating -OCH3 and electron-withdrawing -NO2 groups on the structural parameters, vibrational frequencies, UV-vis absorption, and natural bond orbital (NBO) atomic charges were thoroughly analysed. Vibrational, UV-vis, and NBO analyses confirm that investigated dyes exist in the hydrazo tautomeric form in the solid state and ethanol solution. These analyses signify the occurrence of intramolecular charge transfer in these azo-pyridone dyes.",
publisher = "Blackwell Publishing Ltd",
journal = "Coloration Technology",
title = "Experimental and theoretical insight into the electronic properties of 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes",
volume = "133",
number = "3",
pages = "223-233",
doi = "10.1111/cote.12271"
}

Vitnik, V., Vitnik, Ž., Božić, B., Valentić, N. V., Dilber, S. P., Mijin, D.,& Ušćumlić, G.. (2017). Experimental and theoretical insight into the electronic properties of 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes. in Coloration Technology
Blackwell Publishing Ltd., 133(3), 223-233.
https://doi.org/10.1111/cote.12271

Vitnik V, Vitnik Ž, Božić B, Valentić NV, Dilber SP, Mijin D, Ušćumlić G. Experimental and theoretical insight into the electronic properties of 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes. in Coloration Technology. 2017;133(3):223-233.
doi:10.1111/cote.12271 .

Vitnik, Vesna, Vitnik, Željko, Božić, Bojan, Valentić, Nataša V., Dilber, Sanda P., Mijin, Dušan, Ušćumlić, Gordana, "Experimental and theoretical insight into the electronic properties of 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes" in Coloration Technology, 133, no. 3 (2017):223-233,
https://doi.org/10.1111/cote.12271 . .

TY  - JOUR
AU  - Banjac, Nebojša R.
AU  - Božić, Bojan
AU  - Mirkovic, Jelena M.
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Valentić, Nataša V.
AU  - Ušćumlić, Gordana
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2054
AB  - A series of ten 1-aryl-3-methylsuccinimides was synthesized and their solvatochromic properties were studied in a set of fifteen binary solvent mixtures. The solute-solvent interactions were analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The electronic effect of the substituents on the UV-Vis absorption and NMR spectra was analyzed using the simple Hammett equation. Moreover, the B3LYP, CAM-B3LYP, and M06-2X functionals using the 6-311G(d,p) basic set have been assessed in light of the position of experimental absorption maxima obtained for these compounds. The integration grid effects have also been evaluated. An interpretation of the substituent-effect transmission through the molecular skeleton and the nature of the HOMO and LUMO orbitals based on quantum-chemical calculations is given. The values of partial atomic charges from the atomic polar tenzors (APT), natural population analysis (NBO), and charges fit to the electrostatic potential using the B3LYP, CAM-B3LYP, and M06-2X methods are produced and correlated with different experimental properties. In order to estimate the chemical activity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of 1-phenyl-3-methylsuccinimide.
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides
VL  - 1129
SP  - 271
EP  - 282
DO  - 10.1016/j.molstruc.2016.09.086
ER  - 

@article{
author = "Banjac, Nebojša R. and Božić, Bojan and Mirkovic, Jelena M. and Vitnik, Vesna and Vitnik, Željko and Valentić, Nataša V. and Ušćumlić, Gordana",
year = "2017",
abstract = "A series of ten 1-aryl-3-methylsuccinimides was synthesized and their solvatochromic properties were studied in a set of fifteen binary solvent mixtures. The solute-solvent interactions were analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The electronic effect of the substituents on the UV-Vis absorption and NMR spectra was analyzed using the simple Hammett equation. Moreover, the B3LYP, CAM-B3LYP, and M06-2X functionals using the 6-311G(d,p) basic set have been assessed in light of the position of experimental absorption maxima obtained for these compounds. The integration grid effects have also been evaluated. An interpretation of the substituent-effect transmission through the molecular skeleton and the nature of the HOMO and LUMO orbitals based on quantum-chemical calculations is given. The values of partial atomic charges from the atomic polar tenzors (APT), natural population analysis (NBO), and charges fit to the electrostatic potential using the B3LYP, CAM-B3LYP, and M06-2X methods are produced and correlated with different experimental properties. In order to estimate the chemical activity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of 1-phenyl-3-methylsuccinimide.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides",
volume = "1129",
pages = "271-282",
doi = "10.1016/j.molstruc.2016.09.086"
}

Banjac, N. R., Božić, B., Mirkovic, J. M., Vitnik, V., Vitnik, Ž., Valentić, N. V.,& Ušćumlić, G.. (2017). Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides. in Journal of Molecular Structure
Elsevier., 1129, 271-282.
https://doi.org/10.1016/j.molstruc.2016.09.086

Banjac NR, Božić B, Mirkovic JM, Vitnik V, Vitnik Ž, Valentić NV, Ušćumlić G. Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides. in Journal of Molecular Structure. 2017;1129:271-282.
doi:10.1016/j.molstruc.2016.09.086 .

Banjac, Nebojša R., Božić, Bojan, Mirkovic, Jelena M., Vitnik, Vesna, Vitnik, Željko, Valentić, Nataša V., Ušćumlić, Gordana, "Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides" in Journal of Molecular Structure, 1129 (2017):271-282,
https://doi.org/10.1016/j.molstruc.2016.09.086 . .

TY  - JOUR
AU  - Vitnik, Željko
AU  - Popović-Đorđević, Jelena B.
AU  - Vitnik, Vesna
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2221
AB  - The establishment of the most stable structures of 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione, potential anticancer and antimicrobial drug has been investigated in this work. A detailed interpretation of experimental and calculated IR, UV and NMR spectra were reported. The equilibrium geometry, harmonic vibrational frequencies and electronic properties have been investigated with Density Functional Theory using B3LYP/6-311++G(d,p) method. The scaled theoretical wavenumber showed very good agreement with the experimental values. The charge transfer in the molecule was confirmed with NBO analysis. Ultraviolet-visible spectrum was calculated using TD-DFT method and compared with experimental spectrum. The calculated energy and oscillator strength well reproduce the experimental data. The molecular electrostatic potential surface map portrays potential binding sites of the title molecule.
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione
VL  - 1137
SP  - 97
EP  - 108
DO  - 10.1016/j.molstruc.2017.02.012
ER  - 

@article{
author = "Vitnik, Željko and Popović-Đorđević, Jelena B. and Vitnik, Vesna",
year = "2017",
abstract = "The establishment of the most stable structures of 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione, potential anticancer and antimicrobial drug has been investigated in this work. A detailed interpretation of experimental and calculated IR, UV and NMR spectra were reported. The equilibrium geometry, harmonic vibrational frequencies and electronic properties have been investigated with Density Functional Theory using B3LYP/6-311++G(d,p) method. The scaled theoretical wavenumber showed very good agreement with the experimental values. The charge transfer in the molecule was confirmed with NBO analysis. Ultraviolet-visible spectrum was calculated using TD-DFT method and compared with experimental spectrum. The calculated energy and oscillator strength well reproduce the experimental data. The molecular electrostatic potential surface map portrays potential binding sites of the title molecule.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione",
volume = "1137",
pages = "97-108",
doi = "10.1016/j.molstruc.2017.02.012"
}

Vitnik, Ž., Popović-Đorđević, J. B.,& Vitnik, V.. (2017). Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione. in Journal of Molecular Structure
Elsevier., 1137, 97-108.
https://doi.org/10.1016/j.molstruc.2017.02.012

Vitnik Ž, Popović-Đorđević JB, Vitnik V. Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione. in Journal of Molecular Structure. 2017;1137:97-108.
doi:10.1016/j.molstruc.2017.02.012 .

Vitnik, Željko, Popović-Đorđević, Jelena B., Vitnik, Vesna, "Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione" in Journal of Molecular Structure, 1137 (2017):97-108,
https://doi.org/10.1016/j.molstruc.2017.02.012 . .

TY  - JOUR
AU  - Banjac, Nebojša R.
AU  - Božić, Bojan
AU  - Mirkovic, Jelena M.
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Valentić, Nataša V.
AU  - Ušćumlić, Gordana
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3029
AB  - A series of ten 1-aryl-3-methylsuccinimides was synthesized and their solvatochromic properties were studied in a set of fifteen binary solvent mixtures. The solute-solvent interactions were analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The electronic effect of the substituents on the UV-Vis absorption and NMR spectra was analyzed using the simple Hammett equation. Moreover, the B3LYP, CAM-B3LYP, and M06-2X functionals using the 6-311G(d,p) basic set have been assessed in light of the position of experimental absorption maxima obtained for these compounds. The integration grid effects have also been evaluated. An interpretation of the substituent-effect transmission through the molecular skeleton and the nature of the HOMO and LUMO orbitals based on quantum-chemical calculations is given. The values of partial atomic charges from the atomic polar tenzors (APT), natural population analysis (NBO), and charges fit to the electrostatic potential using the B3LYP, CAM-B3LYP, and M06-2X methods are produced and correlated with different experimental properties. In order to estimate the chemical activity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of 1-phenyl-3-methylsuccinimide.
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides
VL  - 1129
SP  - 271
EP  - 282
DO  - 10.1016/j.molstruc.2016.09.086
ER  - 

@article{
author = "Banjac, Nebojša R. and Božić, Bojan and Mirkovic, Jelena M. and Vitnik, Vesna and Vitnik, Željko and Valentić, Nataša V. and Ušćumlić, Gordana",
year = "2017",
abstract = "A series of ten 1-aryl-3-methylsuccinimides was synthesized and their solvatochromic properties were studied in a set of fifteen binary solvent mixtures. The solute-solvent interactions were analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The electronic effect of the substituents on the UV-Vis absorption and NMR spectra was analyzed using the simple Hammett equation. Moreover, the B3LYP, CAM-B3LYP, and M06-2X functionals using the 6-311G(d,p) basic set have been assessed in light of the position of experimental absorption maxima obtained for these compounds. The integration grid effects have also been evaluated. An interpretation of the substituent-effect transmission through the molecular skeleton and the nature of the HOMO and LUMO orbitals based on quantum-chemical calculations is given. The values of partial atomic charges from the atomic polar tenzors (APT), natural population analysis (NBO), and charges fit to the electrostatic potential using the B3LYP, CAM-B3LYP, and M06-2X methods are produced and correlated with different experimental properties. In order to estimate the chemical activity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of 1-phenyl-3-methylsuccinimide.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides",
volume = "1129",
pages = "271-282",
doi = "10.1016/j.molstruc.2016.09.086"
}

Banjac, N. R., Božić, B., Mirkovic, J. M., Vitnik, V., Vitnik, Ž., Valentić, N. V.,& Ušćumlić, G.. (2017). Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides. in Journal of Molecular Structure
Elsevier., 1129, 271-282.
https://doi.org/10.1016/j.molstruc.2016.09.086

Banjac NR, Božić B, Mirkovic JM, Vitnik V, Vitnik Ž, Valentić NV, Ušćumlić G. Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides. in Journal of Molecular Structure. 2017;1129:271-282.
doi:10.1016/j.molstruc.2016.09.086 .

Banjac, Nebojša R., Božić, Bojan, Mirkovic, Jelena M., Vitnik, Vesna, Vitnik, Željko, Valentić, Nataša V., Ušćumlić, Gordana, "Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides" in Journal of Molecular Structure, 1129 (2017):271-282,
https://doi.org/10.1016/j.molstruc.2016.09.086 . .

TY  - JOUR
AU  - Vitnik, Željko
AU  - Popović-Đorđević, Jelena B.
AU  - Vitnik, Vesna
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3036
AB  - The establishment of the most stable structures of 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione, potential anticancer and antimicrobial drug has been investigated in this work. A detailed interpretation of experimental and calculated IR, UV and NMR spectra were reported. The equilibrium geometry, harmonic vibrational frequencies and electronic properties have been investigated with Density Functional Theory using B3LYP/6-311++G(d,p) method. The scaled theoretical wavenumber showed very good agreement with the experimental values. The charge transfer in the molecule was confirmed with NBO analysis. Ultraviolet-visible spectrum was calculated using TD-DFT method and compared with experimental spectrum. The calculated energy and oscillator strength well reproduce the experimental data. The molecular electrostatic potential surface map portrays potential binding sites of the title molecule.
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione
VL  - 1137
SP  - 97
EP  - 108
DO  - 10.1016/j.molstruc.2017.02.012
ER  - 

@article{
author = "Vitnik, Željko and Popović-Đorđević, Jelena B. and Vitnik, Vesna",
year = "2017",
abstract = "The establishment of the most stable structures of 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione, potential anticancer and antimicrobial drug has been investigated in this work. A detailed interpretation of experimental and calculated IR, UV and NMR spectra were reported. The equilibrium geometry, harmonic vibrational frequencies and electronic properties have been investigated with Density Functional Theory using B3LYP/6-311++G(d,p) method. The scaled theoretical wavenumber showed very good agreement with the experimental values. The charge transfer in the molecule was confirmed with NBO analysis. Ultraviolet-visible spectrum was calculated using TD-DFT method and compared with experimental spectrum. The calculated energy and oscillator strength well reproduce the experimental data. The molecular electrostatic potential surface map portrays potential binding sites of the title molecule.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione",
volume = "1137",
pages = "97-108",
doi = "10.1016/j.molstruc.2017.02.012"
}

Vitnik, Ž., Popović-Đorđević, J. B.,& Vitnik, V.. (2017). Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione. in Journal of Molecular Structure
Elsevier., 1137, 97-108.
https://doi.org/10.1016/j.molstruc.2017.02.012

Vitnik Ž, Popović-Đorđević JB, Vitnik V. Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione. in Journal of Molecular Structure. 2017;1137:97-108.
doi:10.1016/j.molstruc.2017.02.012 .

Vitnik, Željko, Popović-Đorđević, Jelena B., Vitnik, Vesna, "Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione" in Journal of Molecular Structure, 1137 (2017):97-108,
https://doi.org/10.1016/j.molstruc.2017.02.012 . .

TY  - JOUR
AU  - Apostolovic, Danijela
AU  - Stanić-Vučinić, Dragana
AU  - de, Jongh Harmen H J
AU  - de, Jong Govardus A H
AU  - Mihailović, Jelena
AU  - Radosavljević, Jelena
AU  - Radibratović, Milica
AU  - Nordlee, Julie A
AU  - Baumert, Joseph L
AU  - Milčić, Miloš
AU  - Taylor, Steve L
AU  - Clua, Nuria Garrido
AU  - Ćirković Veličković, Tanja
AU  - Koppelman, Stef J
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1853
AB  - Conglutins represent the major peanut allergens and are renowned for their resistance to gastrointestinal digestion. Our aim was to characterize the digestion-resistant peptides (DRPs) of conglutins by biochemical and biophysical methods followed by a molecular dynamics simulation in order to better understand the molecular basis of food protein allergenicity. We have mapped proteolysis sites at the N- and C-termini and at a limited internal segment, while other potential proteolysis sites remained unaffected. Molecular dynamics simulation showed that proteolysis only occurred in the vibrant regions of the proteins. DRPs appeared to be conformationally stable as intact conglutins. Also, the overall secondary structure and IgE-binding potency of DRPs was comparable to that of intact conglutins. The stability of conglutins toward gastro-intestinal digestion, combined with the conformational stability of the resulting DRPs provide conditions for optimal exposure to the intestinal immune system, providing an explanation for the extraordinary allergenicity of peanut conglutins.
PB  - Nature Publishing Group, London
T2  - Scientific Reports
T1  - Conformational stability of digestion-resistant peptides of peanut conglutins reveals the molecular basis of their allergenicity
VL  - 6
DO  - 10.1038/srep29249
ER  - 

@article{
author = "Apostolovic, Danijela and Stanić-Vučinić, Dragana and de, Jongh Harmen H J and de, Jong Govardus A H and Mihailović, Jelena and Radosavljević, Jelena and Radibratović, Milica and Nordlee, Julie A and Baumert, Joseph L and Milčić, Miloš and Taylor, Steve L and Clua, Nuria Garrido and Ćirković Veličković, Tanja and Koppelman, Stef J",
year = "2016",
abstract = "Conglutins represent the major peanut allergens and are renowned for their resistance to gastrointestinal digestion. Our aim was to characterize the digestion-resistant peptides (DRPs) of conglutins by biochemical and biophysical methods followed by a molecular dynamics simulation in order to better understand the molecular basis of food protein allergenicity. We have mapped proteolysis sites at the N- and C-termini and at a limited internal segment, while other potential proteolysis sites remained unaffected. Molecular dynamics simulation showed that proteolysis only occurred in the vibrant regions of the proteins. DRPs appeared to be conformationally stable as intact conglutins. Also, the overall secondary structure and IgE-binding potency of DRPs was comparable to that of intact conglutins. The stability of conglutins toward gastro-intestinal digestion, combined with the conformational stability of the resulting DRPs provide conditions for optimal exposure to the intestinal immune system, providing an explanation for the extraordinary allergenicity of peanut conglutins.",
publisher = "Nature Publishing Group, London",
journal = "Scientific Reports",
title = "Conformational stability of digestion-resistant peptides of peanut conglutins reveals the molecular basis of their allergenicity",
volume = "6",
doi = "10.1038/srep29249"
}

Apostolovic, D., Stanić-Vučinić, D., de, J. H. H. J., de, J. G. A. H., Mihailović, J., Radosavljević, J., Radibratović, M., Nordlee, J. A., Baumert, J. L., Milčić, M., Taylor, S. L., Clua, N. G., Ćirković Veličković, T.,& Koppelman, S. J.. (2016). Conformational stability of digestion-resistant peptides of peanut conglutins reveals the molecular basis of their allergenicity. in Scientific Reports
Nature Publishing Group, London., 6.
https://doi.org/10.1038/srep29249

Apostolovic D, Stanić-Vučinić D, de JHHJ, de JGAH, Mihailović J, Radosavljević J, Radibratović M, Nordlee JA, Baumert JL, Milčić M, Taylor SL, Clua NG, Ćirković Veličković T, Koppelman SJ. Conformational stability of digestion-resistant peptides of peanut conglutins reveals the molecular basis of their allergenicity. in Scientific Reports. 2016;6.
doi:10.1038/srep29249 .

Apostolovic, Danijela, Stanić-Vučinić, Dragana, de, Jongh Harmen H J, de, Jong Govardus A H, Mihailović, Jelena, Radosavljević, Jelena, Radibratović, Milica, Nordlee, Julie A, Baumert, Joseph L, Milčić, Miloš, Taylor, Steve L, Clua, Nuria Garrido, Ćirković Veličković, Tanja, Koppelman, Stef J, "Conformational stability of digestion-resistant peptides of peanut conglutins reveals the molecular basis of their allergenicity" in Scientific Reports, 6 (2016),
https://doi.org/10.1038/srep29249 . .

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  - Filipovic, Nenad R.
AU  - Bjelogrlić, Snežana K.
AU  - Marinković, Aleksandar D.
AU  - Verbić, Tatjana
AU  - Cvijetić, Ilija
AU  - Senćanski, Milan
AU  - Rodić, Marko V.
AU  - Vujčić, Miroslava
AU  - Sladić, Dušan
AU  - Strikovic, Zlatko
AU  - Todorović, Tamara
AU  - Muller, Christian D.
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1830
AB  - A new Zn(II)-based potential chemotherapeutic agent was synthesized from the ligand 2-quinolinecarboxaldehyde selenosemicarbazone (Hqasesc). Single crystal X-ray diffraction analysis showed that the Zn(II) complex consists of a cation [Zn(Hqasesc)(2)](2+), two perchlorate anions and one ethanol solvent molecule. The interaction of calf thymus (CT) DNA and human serum albumin (HSA) with the Zn(II) complex was explored using absorption and emission spectral methods, and also has been supported by molecular docking studies. The complex has more affinity to minor DNA groove than major, with no significant intercalation. The HSA interaction studies of the complex revealed the quenching of the intrinsic fluorescence of the HSA through a static quenching mechanism. The antitumor activity of the ligand and the complex against pancreatic adenocarcinoma cell line (AsPC-1) and acute monocytic leukemia (THP-1) cells was evaluated. Both compounds are strong concentration-dependent apoptosis inducers in THP-1 cells. While Hqasesc in AsPC-1 cells induces apoptosis only at the highest concentration, treatment with the Zn complex shows a concentration-dependent apoptotic response, where the treated cells are arrested in the G1-to-S phase accompanied with extensive activation of caspase-8 and -9. These results indicate that the ligand and Zn(II) complex display cell phenotype specific activity.
PB  - Royal Soc Chemistry, Cambridge
T2  - RSC Advances
T1  - Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction
VL  - 5
IS  - 115
SP  - 95191
EP  - 95211
DO  - 10.1039/c5ra19849f
ER  - 

@article{
author = "Filipovic, Nenad R. and Bjelogrlić, Snežana K. and Marinković, Aleksandar D. and Verbić, Tatjana and Cvijetić, Ilija and Senćanski, Milan and Rodić, Marko V. and Vujčić, Miroslava and Sladić, Dušan and Strikovic, Zlatko and Todorović, Tamara and Muller, Christian D.",
year = "2015",
abstract = "A new Zn(II)-based potential chemotherapeutic agent was synthesized from the ligand 2-quinolinecarboxaldehyde selenosemicarbazone (Hqasesc). Single crystal X-ray diffraction analysis showed that the Zn(II) complex consists of a cation [Zn(Hqasesc)(2)](2+), two perchlorate anions and one ethanol solvent molecule. The interaction of calf thymus (CT) DNA and human serum albumin (HSA) with the Zn(II) complex was explored using absorption and emission spectral methods, and also has been supported by molecular docking studies. The complex has more affinity to minor DNA groove than major, with no significant intercalation. The HSA interaction studies of the complex revealed the quenching of the intrinsic fluorescence of the HSA through a static quenching mechanism. The antitumor activity of the ligand and the complex against pancreatic adenocarcinoma cell line (AsPC-1) and acute monocytic leukemia (THP-1) cells was evaluated. Both compounds are strong concentration-dependent apoptosis inducers in THP-1 cells. While Hqasesc in AsPC-1 cells induces apoptosis only at the highest concentration, treatment with the Zn complex shows a concentration-dependent apoptotic response, where the treated cells are arrested in the G1-to-S phase accompanied with extensive activation of caspase-8 and -9. These results indicate that the ligand and Zn(II) complex display cell phenotype specific activity.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "RSC Advances",
title = "Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction",
volume = "5",
number = "115",
pages = "95191-95211",
doi = "10.1039/c5ra19849f"
}

Filipovic, N. R., Bjelogrlić, S. K., Marinković, A. D., Verbić, T., Cvijetić, I., Senćanski, M., Rodić, M. V., Vujčić, M., Sladić, D., Strikovic, Z., Todorović, T.,& Muller, C. D.. (2015). Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction. in RSC Advances
Royal Soc Chemistry, Cambridge., 5(115), 95191-95211.
https://doi.org/10.1039/c5ra19849f

Filipovic NR, Bjelogrlić SK, Marinković AD, Verbić T, Cvijetić I, Senćanski M, Rodić MV, Vujčić M, Sladić D, Strikovic Z, Todorović T, Muller CD. Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction. in RSC Advances. 2015;5(115):95191-95211.
doi:10.1039/c5ra19849f .

Filipovic, Nenad R., Bjelogrlić, Snežana K., Marinković, Aleksandar D., Verbić, Tatjana, Cvijetić, Ilija, Senćanski, Milan, Rodić, Marko V., Vujčić, Miroslava, Sladić, Dušan, Strikovic, Zlatko, Todorović, Tamara, Muller, Christian D., "Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction" in RSC Advances, 5, no. 115 (2015):95191-95211,
https://doi.org/10.1039/c5ra19849f . .

TY  - JOUR
AU  - Markovic, Jelena M.
AU  - Trišović, Nemanja
AU  - Mutavdžić, Dragosav
AU  - Radotić, Ksenija
AU  - Juranić, Ivan
AU  - Drakulić, Branko
AU  - Marinković, Aleksandar D.
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3431
AB  - Seven symmetrical 2,6-distyrylpyridines, phenyl-substituted with hydrogen-bond donors, hydrogenbond
acceptors, halogens and hydrophobic moieties were synthesized and their spectroscopic characterization
was done. Solvent effects on the absorption and fluorescence spectra were analyzed and quantified
using the Kamlet–Taft and Catalán approach. The obtained results were rationalized by comparison of
electrostatic potentials of the molecules in the ground and in excited state and by comparison of the frontier
molecular orbitals (HOMO and LUMO), derived from quantum-mechanical calculations (HF, DFT,
MP2). Analysis of the results revealed an important influence of non-specific (dispersive) interactions
on the solvatochromic behavior of the compounds. 1D and 2D NMR data, in silico obtained conformational
assembly of the compound, and the NMR analysis of molecular flexibility in solution (NAMFIS), were used
to estimate population of conformers and to deconvolute the UV-Vis spectrum of representative derivative;
inferring that the conformational assembly is more complex than was assumed in so far published
literature data for this class of compounds. Along with this, the emission spectra of the representative
compounds were decomposed by the Multivariate Curve Resolution analysis.
PB  - Amsterdam : Elsevier
T2  - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
T1  - Solvatochromism of symmetrical 2,6-distyrylpyridines. An experimental and theoretical study
VL  - 135
SP  - 435
EP  - 446
DO  - 10.1016/j.saa.2014.07.023
ER  - 

@article{
author = "Markovic, Jelena M. and Trišović, Nemanja and Mutavdžić, Dragosav and Radotić, Ksenija and Juranić, Ivan and Drakulić, Branko and Marinković, Aleksandar D.",
year = "2015",
abstract = "Seven symmetrical 2,6-distyrylpyridines, phenyl-substituted with hydrogen-bond donors, hydrogenbond
acceptors, halogens and hydrophobic moieties were synthesized and their spectroscopic characterization
was done. Solvent effects on the absorption and fluorescence spectra were analyzed and quantified
using the Kamlet–Taft and Catalán approach. The obtained results were rationalized by comparison of
electrostatic potentials of the molecules in the ground and in excited state and by comparison of the frontier
molecular orbitals (HOMO and LUMO), derived from quantum-mechanical calculations (HF, DFT,
MP2). Analysis of the results revealed an important influence of non-specific (dispersive) interactions
on the solvatochromic behavior of the compounds. 1D and 2D NMR data, in silico obtained conformational
assembly of the compound, and the NMR analysis of molecular flexibility in solution (NAMFIS), were used
to estimate population of conformers and to deconvolute the UV-Vis spectrum of representative derivative;
inferring that the conformational assembly is more complex than was assumed in so far published
literature data for this class of compounds. Along with this, the emission spectra of the representative
compounds were decomposed by the Multivariate Curve Resolution analysis.",
publisher = "Amsterdam : Elsevier",
journal = "Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy",
title = "Solvatochromism of symmetrical 2,6-distyrylpyridines. An experimental and theoretical study",
volume = "135",
pages = "435-446",
doi = "10.1016/j.saa.2014.07.023"
}

Markovic, J. M., Trišović, N., Mutavdžić, D., Radotić, K., Juranić, I., Drakulić, B.,& Marinković, A. D.. (2015). Solvatochromism of symmetrical 2,6-distyrylpyridines. An experimental and theoretical study. in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Amsterdam : Elsevier., 135, 435-446.
https://doi.org/10.1016/j.saa.2014.07.023

Markovic JM, Trišović N, Mutavdžić D, Radotić K, Juranić I, Drakulić B, Marinković AD. Solvatochromism of symmetrical 2,6-distyrylpyridines. An experimental and theoretical study. in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2015;135:435-446.
doi:10.1016/j.saa.2014.07.023 .

Markovic, Jelena M., Trišović, Nemanja, Mutavdžić, Dragosav, Radotić, Ksenija, Juranić, Ivan, Drakulić, Branko, Marinković, Aleksandar D., "Solvatochromism of symmetrical 2,6-distyrylpyridines. An experimental and theoretical study" in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 135 (2015):435-446,
https://doi.org/10.1016/j.saa.2014.07.023 . .

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  - Arsovski, Violeta M
AU  - Božić, Bojan
AU  - Mirkovic, Jelena M
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Petrović, Slobodan D.
AU  - Ušćumlić, Gordana
AU  - Mijin, Dušan
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1719
AB  - To complement a previous UV study, we present a quantitative evaluation of substituent effects on spectroscopic data (H-1 and C-13 NMR chemical shifts as well as FT-IR absorption frequency) applied to N, N'-bisarylmalonamides, using simple and extended Hammett equations as well as the Swain-Lupton equation. Furthermore, the DFT CAM-B3LYP/6-311+G(d,p) method was applied to study the impact of different solvents on the geometry of the molecules and their spectral data. Additionally, experimental data are correlated with theoretical results; excellent linear dependence was obtained. The overall results presented in this paper show that N, N'-bisarylmalonamides are prominent candidates for model molecules.
PB  - Springer, New York
T2  - Journal of Molecular Modeling
T1  - Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)
VL  - 21
IS  - 9
DO  - 10.1007/s00894-015-2777-z
ER  - 

@article{
author = "Arsovski, Violeta M and Božić, Bojan and Mirkovic, Jelena M and Vitnik, Vesna and Vitnik, Željko and Petrović, Slobodan D. and Ušćumlić, Gordana and Mijin, Dušan",
year = "2015",
abstract = "To complement a previous UV study, we present a quantitative evaluation of substituent effects on spectroscopic data (H-1 and C-13 NMR chemical shifts as well as FT-IR absorption frequency) applied to N, N'-bisarylmalonamides, using simple and extended Hammett equations as well as the Swain-Lupton equation. Furthermore, the DFT CAM-B3LYP/6-311+G(d,p) method was applied to study the impact of different solvents on the geometry of the molecules and their spectral data. Additionally, experimental data are correlated with theoretical results; excellent linear dependence was obtained. The overall results presented in this paper show that N, N'-bisarylmalonamides are prominent candidates for model molecules.",
publisher = "Springer, New York",
journal = "Journal of Molecular Modeling",
title = "Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)",
volume = "21",
number = "9",
doi = "10.1007/s00894-015-2777-z"
}

Arsovski, V. M., Božić, B., Mirkovic, J. M., Vitnik, V., Vitnik, Ž., Petrović, S. D., Ušćumlić, G.,& Mijin, D.. (2015). Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II). in Journal of Molecular Modeling
Springer, New York., 21(9).
https://doi.org/10.1007/s00894-015-2777-z

Arsovski VM, Božić B, Mirkovic JM, Vitnik V, Vitnik Ž, Petrović SD, Ušćumlić G, Mijin D. Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II). in Journal of Molecular Modeling. 2015;21(9).
doi:10.1007/s00894-015-2777-z .

Arsovski, Violeta M, Božić, Bojan, Mirkovic, Jelena M, Vitnik, Vesna, Vitnik, Željko, Petrović, Slobodan D., Ušćumlić, Gordana, Mijin, Dušan, "Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)" in Journal of Molecular Modeling, 21, no. 9 (2015),
https://doi.org/10.1007/s00894-015-2777-z . .