TY  - THES
AU  - Stanković, Branislav S.
PY  - 2018
UR  - http://eteze.bg.ac.rs/application/showtheses?thesesId=6559
UR  - https://fedorabg.bg.ac.rs/fedora/get/o:19320/bdef:Content/download
UR  - http://vbs.rs/scripts/cobiss?command=DISPLAY&base=70036&RID=50888975
UR  - http://nardus.mpn.gov.rs/123456789/10694
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3160
AB  - Полициклични ароматични угљоводоници, ПAУ (енгл. polycyclic aromatic hydrocarbons), представљају једне од најраспрострањенијих загађивача. Прерада и изливање нафте као и спаљивање органске материје и употреба фосилних горива представљају главне путеве којима ПAУ и њихови деривати доспевају у животну средину, где се путем хемијских реакција могу превести у окси-, нитро- и друге деривате. ПAУ су често мутагени и канцерогени, а неки од њих могу бити и тератогени. У литератури ипак постоји мало података о многим од ових молекула, међу којима су деривати нафталена, антрацена, дибензофурана и бензантрона. У овом раду приказани су резултати теоријског проучавања изомера нитродибензофурана (НДФ), динитродибензофурана (ДНДФ), нитробензантрона (НБА), диметилнафталена (ДМН) и диметилантрацена (ДМА)...
AB  - Polycyclic aromatic hydrocarbons, PAHs, are one of the most widespread class of the pollutants. Processing and spilling of the crude oil as well as the organic matter combustion and usage of the fossil fuels are major paths by which PAHs and their derivatives reach the environment where through chemical reactions can be converted into the oxy, nitro, and other derivatives. PAHs are often mutagens and carcinogens and some of them may be teratogenic. However, there is little data in the literature on many of these molecules among which are the derivatives of naphthalene, anthracene, dibenzofuran and benzanthrone. In this thesis the results of a theoretical investigation of nitrodibenzofurans (NDFs), dinitrodibenzofurans (DNDFs), nitrobenzanthrones (NBAs), dimethylnaphtalenes (DMNs) and dimethylantracenes (DMAs) isomers are presented...
PB  - Универзитет у Београду, Хемијски факултет
T2  - Универзитет у Београду
T1  - Теоријско проучавање молекулских особина изомера нитродибензофурлана, нитробензантрона, диметилнафталена и диметилантрацена и утврђивање њихове корелације са мутагеном активношћу и брзином биодеградације ових молекула
UR  - https://hdl.handle.net/21.15107/rcub_nardus_10694
ER  - 

@phdthesis{
author = "Stanković, Branislav S.",
year = "2018",
abstract = "Полициклични ароматични угљоводоници, ПAУ (енгл. polycyclic aromatic hydrocarbons), представљају једне од најраспрострањенијих загађивача. Прерада и изливање нафте као и спаљивање органске материје и употреба фосилних горива представљају главне путеве којима ПAУ и њихови деривати доспевају у животну средину, где се путем хемијских реакција могу превести у окси-, нитро- и друге деривате. ПAУ су често мутагени и канцерогени, а неки од њих могу бити и тератогени. У литератури ипак постоји мало података о многим од ових молекула, међу којима су деривати нафталена, антрацена, дибензофурана и бензантрона. У овом раду приказани су резултати теоријског проучавања изомера нитродибензофурана (НДФ), динитродибензофурана (ДНДФ), нитробензантрона (НБА), диметилнафталена (ДМН) и диметилантрацена (ДМА)..., Polycyclic aromatic hydrocarbons, PAHs, are one of the most widespread class of the pollutants. Processing and spilling of the crude oil as well as the organic matter combustion and usage of the fossil fuels are major paths by which PAHs and their derivatives reach the environment where through chemical reactions can be converted into the oxy, nitro, and other derivatives. PAHs are often mutagens and carcinogens and some of them may be teratogenic. However, there is little data in the literature on many of these molecules among which are the derivatives of naphthalene, anthracene, dibenzofuran and benzanthrone. In this thesis the results of a theoretical investigation of nitrodibenzofurans (NDFs), dinitrodibenzofurans (DNDFs), nitrobenzanthrones (NBAs), dimethylnaphtalenes (DMNs) and dimethylantracenes (DMAs) isomers are presented...",
publisher = "Универзитет у Београду, Хемијски факултет",
journal = "Универзитет у Београду",
title = "Теоријско проучавање молекулских особина изомера нитродибензофурлана, нитробензантрона, диметилнафталена и диметилантрацена и утврђивање њихове корелације са мутагеном активношћу и брзином биодеградације ових молекула",
url = "https://hdl.handle.net/21.15107/rcub_nardus_10694"
}

Stanković, B. S.. (2018). Теоријско проучавање молекулских особина изомера нитродибензофурлана, нитробензантрона, диметилнафталена и диметилантрацена и утврђивање њихове корелације са мутагеном активношћу и брзином биодеградације ових молекула. in Универзитет у Београду
Универзитет у Београду, Хемијски факултет..
https://hdl.handle.net/21.15107/rcub_nardus_10694

Stanković BS. Теоријско проучавање молекулских особина изомера нитродибензофурлана, нитробензантрона, диметилнафталена и диметилантрацена и утврђивање њихове корелације са мутагеном активношћу и брзином биодеградације ових молекула. in Универзитет у Београду. 2018;.
https://hdl.handle.net/21.15107/rcub_nardus_10694 .

Stanković, Branislav S., "Теоријско проучавање молекулских особина изомера нитродибензофурлана, нитробензантрона, диметилнафталена и диметилантрацена и утврђивање њихове корелације са мутагеном активношћу и брзином биодеградације ових молекула" in Универзитет у Београду (2018),
https://hdl.handle.net/21.15107/rcub_nardus_10694 .

TY  - JOUR
AU  - Stanković, Branislav S.
AU  - Ostojić, Bojana D.
AU  - Popović, Aleksandar R.
AU  - Gruden-Pavlović, Maja
AU  - Đorđević, Dragana S.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2304
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 gt ), 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. (C) 2016 Elsevier B.V. All rights reserved.
PB  - Elsevier Science Bv, Amsterdam
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 = "Stanković, Branislav S. and Ostojić, Bojana D. and Popović, Aleksandar R. and Gruden-Pavlović, Maja and Đorđević, Dragana S.",
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 gt ), 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. (C) 2016 Elsevier B.V. All rights reserved.",
publisher = "Elsevier Science Bv, Amsterdam",
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"
}

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

Stanković BS, Ostojić BD, Popović AR, Gruden-Pavlović M, Đorđević DS. 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 .

Stanković, Branislav S., Ostojić, Bojana D., Popović, Aleksandar R., Gruden-Pavlović, Maja, Đorđević, Dragana S., "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  - Stanković, Branislav S.
AU  - Ostojić, Bojana D.
AU  - Gruden-Pavlović, Maja
AU  - Popović, Aleksandar R.
AU  - Đorđević, Dragana S.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2331
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. (C) 2016 Elsevier B.V. All rights reserved.
PB  - Elsevier Science Bv, Amsterdam
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 = "Stanković, Branislav S. and Ostojić, Bojana D. and Gruden-Pavlović, Maja and Popović, Aleksandar R. and Đorđević, Dragana S.",
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. (C) 2016 Elsevier B.V. All rights reserved.",
publisher = "Elsevier Science Bv, Amsterdam",
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"
}

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

Stanković BS, Ostojić BD, Gruden-Pavlović M, Popović AR, Đorđević DS. 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 .

Stanković, Branislav S., Ostojić, Bojana D., Gruden-Pavlović, Maja, Popović, Aleksandar R., Đorđević, Dragana S., "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  - DATA
AU  - Stanković, Branislav S.
AU  - Ostojić, Bojana D.
AU  - Gruden-Pavlović, Maja
AU  - Popović, Aleksandar R.
AU  - Đorđević, Dragana S.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3619
PB  - Elsevier Science Bv, Amsterdam
T2  - Chemical Physics Letters
T1  - Supplementary material for the article: Stanković, B.; Ostojić, B. D.; Gruden, M.; Popović, A.; Đorđević, D. S. Substituted Naphthalenes: Stability, Conformational Flexibility and Description of Bonding Based on ETS-NOCV Method. Chemical Physics Letters 2016, 661, 136–142. https://doi.org/10.1016/j.cplett.2016.08.056
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3619
ER  - 

@misc{
author = "Stanković, Branislav S. and Ostojić, Bojana D. and Gruden-Pavlović, Maja and Popović, Aleksandar R. and Đorđević, Dragana S.",
year = "2016",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Chemical Physics Letters",
title = "Supplementary material for the article: Stanković, B.; Ostojić, B. D.; Gruden, M.; Popović, A.; Đorđević, D. S. Substituted Naphthalenes: Stability, Conformational Flexibility and Description of Bonding Based on ETS-NOCV Method. Chemical Physics Letters 2016, 661, 136–142. https://doi.org/10.1016/j.cplett.2016.08.056",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3619"
}

Stanković, B. S., Ostojić, B. D., Gruden-Pavlović, M., Popović, A. R.,& Đorđević, D. S.. (2016). Supplementary material for the article: Stanković, B.; Ostojić, B. D.; Gruden, M.; Popović, A.; Đorđević, D. S. Substituted Naphthalenes: Stability, Conformational Flexibility and Description of Bonding Based on ETS-NOCV Method. Chemical Physics Letters 2016, 661, 136–142. https://doi.org/10.1016/j.cplett.2016.08.056. in Chemical Physics Letters
Elsevier Science Bv, Amsterdam..
https://hdl.handle.net/21.15107/rcub_cherry_3619

Stanković BS, Ostojić BD, Gruden-Pavlović M, Popović AR, Đorđević DS. Supplementary material for the article: Stanković, B.; Ostojić, B. D.; Gruden, M.; Popović, A.; Đorđević, D. S. Substituted Naphthalenes: Stability, Conformational Flexibility and Description of Bonding Based on ETS-NOCV Method. Chemical Physics Letters 2016, 661, 136–142. https://doi.org/10.1016/j.cplett.2016.08.056. in Chemical Physics Letters. 2016;.
https://hdl.handle.net/21.15107/rcub_cherry_3619 .

Stanković, Branislav S., Ostojić, Bojana D., Gruden-Pavlović, Maja, Popović, Aleksandar R., Đorđević, Dragana S., "Supplementary material for the article: Stanković, B.; Ostojić, B. D.; Gruden, M.; Popović, A.; Đorđević, D. S. Substituted Naphthalenes: Stability, Conformational Flexibility and Description of Bonding Based on ETS-NOCV Method. Chemical Physics Letters 2016, 661, 136–142. https://doi.org/10.1016/j.cplett.2016.08.056" in Chemical Physics Letters (2016),
https://hdl.handle.net/21.15107/rcub_cherry_3619 .

TY  - DATA
AU  - Stanković, Branislav S.
AU  - Ostojić, Bojana D.
AU  - Popović, Aleksandar R.
AU  - Gruden-Pavlović, Maja
AU  - Đorđević, Dragana S.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3654
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Hazardous Materials
T1  - Supplementary data for the article: Stanković, B.; Ostojić, B. D.; Popović, A.; Gruden, M. А.; Đorđević, D. S. Theoretical Study of Nitrodibenzofurans: A Possible Relationship between Molecular Properties and Mutagenic Activity. Journal of Hazardous Materials 2016, 318, 623–630. https://doi.org/10.1016/j.jhazmat.2016.07.035
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3654
ER  - 

@misc{
author = "Stanković, Branislav S. and Ostojić, Bojana D. and Popović, Aleksandar R. and Gruden-Pavlović, Maja and Đorđević, Dragana S.",
year = "2016",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Hazardous Materials",
title = "Supplementary data for the article: Stanković, B.; Ostojić, B. D.; Popović, A.; Gruden, M. А.; Đorđević, D. S. Theoretical Study of Nitrodibenzofurans: A Possible Relationship between Molecular Properties and Mutagenic Activity. Journal of Hazardous Materials 2016, 318, 623–630. https://doi.org/10.1016/j.jhazmat.2016.07.035",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3654"
}

Stanković, B. S., Ostojić, B. D., Popović, A. R., Gruden-Pavlović, M.,& Đorđević, D. S.. (2016). Supplementary data for the article: Stanković, B.; Ostojić, B. D.; Popović, A.; Gruden, M. А.; Đorđević, D. S. Theoretical Study of Nitrodibenzofurans: A Possible Relationship between Molecular Properties and Mutagenic Activity. Journal of Hazardous Materials 2016, 318, 623–630. https://doi.org/10.1016/j.jhazmat.2016.07.035. in Journal of Hazardous Materials
Elsevier Science Bv, Amsterdam..
https://hdl.handle.net/21.15107/rcub_cherry_3654

Stanković BS, Ostojić BD, Popović AR, Gruden-Pavlović M, Đorđević DS. Supplementary data for the article: Stanković, B.; Ostojić, B. D.; Popović, A.; Gruden, M. А.; Đorđević, D. S. Theoretical Study of Nitrodibenzofurans: A Possible Relationship between Molecular Properties and Mutagenic Activity. Journal of Hazardous Materials 2016, 318, 623–630. https://doi.org/10.1016/j.jhazmat.2016.07.035. in Journal of Hazardous Materials. 2016;.
https://hdl.handle.net/21.15107/rcub_cherry_3654 .

Stanković, Branislav S., Ostojić, Bojana D., Popović, Aleksandar R., Gruden-Pavlović, Maja, Đorđević, Dragana S., "Supplementary data for the article: Stanković, B.; Ostojić, B. D.; Popović, A.; Gruden, M. А.; Đorđević, D. S. Theoretical Study of Nitrodibenzofurans: A Possible Relationship between Molecular Properties and Mutagenic Activity. Journal of Hazardous Materials 2016, 318, 623–630. https://doi.org/10.1016/j.jhazmat.2016.07.035" in Journal of Hazardous Materials (2016),
https://hdl.handle.net/21.15107/rcub_cherry_3654 .