TY  - DATA
AU  - Stepanović, Stepan
AU  - Angelone, D.
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2981
PB  - Royal Soc Chemistry, Cambridge
T2  - Organic and Biomolecular Chemistry
T1  - Supplementary data for article: Stepanovic, S.; Angelone, D.; Gruden-Pavlović, M.; Swart, M. The Role of Spin States in the Catalytic Mechanism of the Intra- and Extradiol Cleavage of Catechols by O-2. Organic and Biomolecular Chemistry 2017, 15 (37), 7860–7868.  https://doi.org/10.1039/c7ob01814b
UR  - https://hdl.handle.net/21.15107/rcub_cherry_2981
ER  - 

@misc{
author = "Stepanović, Stepan and Angelone, D. and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2017",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Organic and Biomolecular Chemistry",
title = "Supplementary data for article: Stepanovic, S.; Angelone, D.; Gruden-Pavlović, M.; Swart, M. The Role of Spin States in the Catalytic Mechanism of the Intra- and Extradiol Cleavage of Catechols by O-2. Organic and Biomolecular Chemistry 2017, 15 (37), 7860–7868.  https://doi.org/10.1039/c7ob01814b",
url = "https://hdl.handle.net/21.15107/rcub_cherry_2981"
}

Stepanović, S., Angelone, D., Gruden-Pavlović, M.,& Swart, M.. (2017). Supplementary data for article: Stepanovic, S.; Angelone, D.; Gruden-Pavlović, M.; Swart, M. The Role of Spin States in the Catalytic Mechanism of the Intra- and Extradiol Cleavage of Catechols by O-2. Organic and Biomolecular Chemistry 2017, 15 (37), 7860–7868.  https://doi.org/10.1039/c7ob01814b. in Organic and Biomolecular Chemistry
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_2981

Stepanović S, Angelone D, Gruden-Pavlović M, Swart M. Supplementary data for article: Stepanovic, S.; Angelone, D.; Gruden-Pavlović, M.; Swart, M. The Role of Spin States in the Catalytic Mechanism of the Intra- and Extradiol Cleavage of Catechols by O-2. Organic and Biomolecular Chemistry 2017, 15 (37), 7860–7868.  https://doi.org/10.1039/c7ob01814b. in Organic and Biomolecular Chemistry. 2017;.
https://hdl.handle.net/21.15107/rcub_cherry_2981 .

Stepanović, Stepan, Angelone, D., Gruden-Pavlović, Maja, Swart, Marcel, "Supplementary data for article: Stepanovic, S.; Angelone, D.; Gruden-Pavlović, M.; Swart, M. The Role of Spin States in the Catalytic Mechanism of the Intra- and Extradiol Cleavage of Catechols by O-2. Organic and Biomolecular Chemistry 2017, 15 (37), 7860–7868.  https://doi.org/10.1039/c7ob01814b" in Organic and Biomolecular Chemistry (2017),
https://hdl.handle.net/21.15107/rcub_cherry_2981 .

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Angelone, D.
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2536
AB  - Iron-dependent enzymes and biomimetic iron complexes can catalyze the ring cleavage of very inert, aromatic compounds. The mechanisms of these transformations and the factors that lead either to extradiol cleavage or intradiol cleavage have not been fully understood. By using density functional theory we have elucidated the mechanism of the catalytic cycle for two biomimetic complexes, and explained the difference in the experimentally obtained products.
PB  - Royal Soc Chemistry, Cambridge
T2  - Organic and Biomolecular Chemistry
T1  - The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2
VL  - 15
IS  - 37
SP  - 7860
EP  - 7868
DO  - 10.1039/c7ob01814b
ER  - 

@article{
author = "Stepanović, Stepan and Angelone, D. and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2017",
abstract = "Iron-dependent enzymes and biomimetic iron complexes can catalyze the ring cleavage of very inert, aromatic compounds. The mechanisms of these transformations and the factors that lead either to extradiol cleavage or intradiol cleavage have not been fully understood. By using density functional theory we have elucidated the mechanism of the catalytic cycle for two biomimetic complexes, and explained the difference in the experimentally obtained products.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Organic and Biomolecular Chemistry",
title = "The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2",
volume = "15",
number = "37",
pages = "7860-7868",
doi = "10.1039/c7ob01814b"
}

Stepanović, S., Angelone, D., Gruden-Pavlović, M.,& Swart, M.. (2017). The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2. in Organic and Biomolecular Chemistry
Royal Soc Chemistry, Cambridge., 15(37), 7860-7868.
https://doi.org/10.1039/c7ob01814b

Stepanović S, Angelone D, Gruden-Pavlović M, Swart M. The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2. in Organic and Biomolecular Chemistry. 2017;15(37):7860-7868.
doi:10.1039/c7ob01814b .

Stepanović, Stepan, Angelone, D., Gruden-Pavlović, Maja, Swart, Marcel, "The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2" in Organic and Biomolecular Chemistry, 15, no. 37 (2017):7860-7868,
https://doi.org/10.1039/c7ob01814b . .

TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Stepanović, Stepan
AU  - Swart, Marcel
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2012
AB  - The structures of nine iron complexes that show a diversity of experimentally observed spin ground states were optimized and analyzed using the Density Functional Theory (DFT). An extensive validation study of the new S12g functional was performed, with a discussion concerning the influence of the environment, geometry and its overall performance based on a comparison with the well-proven OPBE functional. The OPBE and S12g functionals gave the correct spin ground state for all investigated iron complexes. Since S12g performs remarkably well, it could be considered a reliable tool for studying the energetics of the spin state in complicated transition metal systems.
PB  - Serbian Chemical Soc, Belgrade
T2  - Journal of the Serbian Chemical Society
T1  - Spin state relaxation of iron complexes: The case for OPBE and S12g
VL  - 80
IS  - 11
SP  - 1399
DO  - 10.2298/JSC150611068G
ER  - 

@article{
author = "Gruden-Pavlović, Maja and Stepanović, Stepan and Swart, Marcel",
year = "2015",
abstract = "The structures of nine iron complexes that show a diversity of experimentally observed spin ground states were optimized and analyzed using the Density Functional Theory (DFT). An extensive validation study of the new S12g functional was performed, with a discussion concerning the influence of the environment, geometry and its overall performance based on a comparison with the well-proven OPBE functional. The OPBE and S12g functionals gave the correct spin ground state for all investigated iron complexes. Since S12g performs remarkably well, it could be considered a reliable tool for studying the energetics of the spin state in complicated transition metal systems.",
publisher = "Serbian Chemical Soc, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "Spin state relaxation of iron complexes: The case for OPBE and S12g",
volume = "80",
number = "11",
pages = "1399",
doi = "10.2298/JSC150611068G"
}

Gruden-Pavlović, M., Stepanović, S.,& Swart, M.. (2015). Spin state relaxation of iron complexes: The case for OPBE and S12g. in Journal of the Serbian Chemical Society
Serbian Chemical Soc, Belgrade., 80(11), 1399.
https://doi.org/10.2298/JSC150611068G

Gruden-Pavlović M, Stepanović S, Swart M. Spin state relaxation of iron complexes: The case for OPBE and S12g. in Journal of the Serbian Chemical Society. 2015;80(11):1399.
doi:10.2298/JSC150611068G .

Gruden-Pavlović, Maja, Stepanović, Stepan, Swart, Marcel, "Spin state relaxation of iron complexes: The case for OPBE and S12g" in Journal of the Serbian Chemical Society, 80, no. 11 (2015):1399,
https://doi.org/10.2298/JSC150611068G . .

TY  - JOUR
AU  - Adaila, Kawther
AU  - Milenković, Milica R.
AU  - Bacchi, Alessia
AU  - Cantoni, Giulia
AU  - Swart, Marcel
AU  - Gruden-Pavlović, Maja
AU  - Milenković, Marina
AU  - Čobeljić, Božidar
AU  - Todorović, Tamara
AU  - Anđelković, Katarina K.
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1880
AB  - Complexes of Pd(II) and Co(III) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard T reagent were synthesized, characterized, and their antimicrobial activities were evaluated. The ligand and the complexes were characterized by elemental analysis, IR and NMR spectroscopies, and X-ray crystallography. In both complexes, the deprotonated ligand was coordinated to the metal through the phosphorus, the imine nitrogen, and the carbonyl oxygen atoms. In the octahedral Co(III) complex, two molecules of ligands were coordinated to metal ion, while square-planar environment of Pd(II) complex was constituted of one tridentate ligand and chloride in the fourth coordination place. The ligand and complexes showed moderate antibacterial activity. The molecular structures of the obtained metal complexes and the relative stabilities of two stereoisomers of the ligand were calculated using density functional theory at the S12g/TZ2P level.
PB  - Taylor & Francis Ltd, Abingdon
T2  - Journal of Coordination Chemistry
T1  - Synthesis, characterization, DFT calculations, and antimicrobial activity of Pd(II) and Co(III) complexes with the condensation derivative of 2-(diphenylphosphino) benzaldehyde and Girard's T reagent
VL  - 67
IS  - 22
SP  - 3633
EP  - 3648
DO  - 10.1080/00958972.2014.972389
ER  - 

@article{
author = "Adaila, Kawther and Milenković, Milica R. and Bacchi, Alessia and Cantoni, Giulia and Swart, Marcel and Gruden-Pavlović, Maja and Milenković, Marina and Čobeljić, Božidar and Todorović, Tamara and Anđelković, Katarina K.",
year = "2014",
abstract = "Complexes of Pd(II) and Co(III) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard T reagent were synthesized, characterized, and their antimicrobial activities were evaluated. The ligand and the complexes were characterized by elemental analysis, IR and NMR spectroscopies, and X-ray crystallography. In both complexes, the deprotonated ligand was coordinated to the metal through the phosphorus, the imine nitrogen, and the carbonyl oxygen atoms. In the octahedral Co(III) complex, two molecules of ligands were coordinated to metal ion, while square-planar environment of Pd(II) complex was constituted of one tridentate ligand and chloride in the fourth coordination place. The ligand and complexes showed moderate antibacterial activity. The molecular structures of the obtained metal complexes and the relative stabilities of two stereoisomers of the ligand were calculated using density functional theory at the S12g/TZ2P level.",
publisher = "Taylor & Francis Ltd, Abingdon",
journal = "Journal of Coordination Chemistry",
title = "Synthesis, characterization, DFT calculations, and antimicrobial activity of Pd(II) and Co(III) complexes with the condensation derivative of 2-(diphenylphosphino) benzaldehyde and Girard's T reagent",
volume = "67",
number = "22",
pages = "3633-3648",
doi = "10.1080/00958972.2014.972389"
}

Adaila, K., Milenković, M. R., Bacchi, A., Cantoni, G., Swart, M., Gruden-Pavlović, M., Milenković, M., Čobeljić, B., Todorović, T.,& Anđelković, K. K.. (2014). Synthesis, characterization, DFT calculations, and antimicrobial activity of Pd(II) and Co(III) complexes with the condensation derivative of 2-(diphenylphosphino) benzaldehyde and Girard's T reagent. in Journal of Coordination Chemistry
Taylor & Francis Ltd, Abingdon., 67(22), 3633-3648.
https://doi.org/10.1080/00958972.2014.972389

Adaila K, Milenković MR, Bacchi A, Cantoni G, Swart M, Gruden-Pavlović M, Milenković M, Čobeljić B, Todorović T, Anđelković KK. Synthesis, characterization, DFT calculations, and antimicrobial activity of Pd(II) and Co(III) complexes with the condensation derivative of 2-(diphenylphosphino) benzaldehyde and Girard's T reagent. in Journal of Coordination Chemistry. 2014;67(22):3633-3648.
doi:10.1080/00958972.2014.972389 .

Adaila, Kawther, Milenković, Milica R., Bacchi, Alessia, Cantoni, Giulia, Swart, Marcel, Gruden-Pavlović, Maja, Milenković, Marina, Čobeljić, Božidar, Todorović, Tamara, Anđelković, Katarina K., "Synthesis, characterization, DFT calculations, and antimicrobial activity of Pd(II) and Co(III) complexes with the condensation derivative of 2-(diphenylphosphino) benzaldehyde and Girard's T reagent" in Journal of Coordination Chemistry, 67, no. 22 (2014):3633-3648,
https://doi.org/10.1080/00958972.2014.972389 . .