TY  - JOUR
AU  - Stepanović, Stepan
AU  - Angelone, D.
AU  - Gruden, Maja
AU  - Swart, Marcel
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2153
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 & 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, 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 & 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, 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 & Biomolecular Chemistry
Royal Soc Chemistry, Cambridge., 15(37), 7860-7868.
https://doi.org/10.1039/c7ob01814b

Stepanović S, Angelone D, Gruden 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 & Biomolecular Chemistry. 2017;15(37):7860-7868.
doi:10.1039/c7ob01814b .

Stepanović, Stepan, Angelone, D., Gruden, 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 & Biomolecular Chemistry, 15, no. 37 (2017):7860-7868,
https://doi.org/10.1039/c7ob01814b . .

TY  - JOUR
AU  - Gruden, Maja
AU  - Stepanović, Stepan
AU  - Swart, Marcel
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1797
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, 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, 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 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, 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 . .