TY  - JOUR
AU  - Vlahović, Filip
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2129
AB  - The origin for the rotational barrier of organometallic versus inorganic sandwich complexes has remained enigmatic for the past decades. Here, we investigate in detail what causes the substantial barrier for titanodecaphosphacene through spin-state consistent density functional theory. Orbital interactions are shown to be the determining factor.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry. A European Journal
T1  - Rotating Iron and Titanium Sandwich Complexes
VL  - 24
IS  - 20
SP  - 5070
EP  - 5073
DO  - 10.1002/chem.201704829
ER  - 

@article{
author = "Vlahović, Filip and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2018",
abstract = "The origin for the rotational barrier of organometallic versus inorganic sandwich complexes has remained enigmatic for the past decades. Here, we investigate in detail what causes the substantial barrier for titanodecaphosphacene through spin-state consistent density functional theory. Orbital interactions are shown to be the determining factor.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry. A European Journal",
title = "Rotating Iron and Titanium Sandwich Complexes",
volume = "24",
number = "20",
pages = "5070-5073",
doi = "10.1002/chem.201704829"
}

Vlahović, F., Gruden-Pavlović, M.,& Swart, M.. (2018). Rotating Iron and Titanium Sandwich Complexes. in Chemistry. A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 24(20), 5070-5073.
https://doi.org/10.1002/chem.201704829

Vlahović F, Gruden-Pavlović M, Swart M. Rotating Iron and Titanium Sandwich Complexes. in Chemistry. A European Journal. 2018;24(20):5070-5073.
doi:10.1002/chem.201704829 .

Vlahović, Filip, Gruden-Pavlović, Maja, Swart, Marcel, "Rotating Iron and Titanium Sandwich Complexes" in Chemistry. A European Journal, 24, no. 20 (2018):5070-5073,
https://doi.org/10.1002/chem.201704829 . .

TY  - JOUR
AU  - Vlahović, Filip
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2983
AB  - The origin for the rotational barrier of organometallic versus inorganic sandwich complexes has remained enigmatic for the past decades. Here, we investigate in detail what causes the substantial barrier for titanodecaphosphacene through spin-state consistent density functional theory. Orbital interactions are shown to be the determining factor.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry. A European Journal
T1  - Rotating Iron and Titanium Sandwich Complexes
VL  - 24
IS  - 20
SP  - 5070
EP  - 5073
DO  - 10.1002/chem.201704829
ER  - 

@article{
author = "Vlahović, Filip and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2018",
abstract = "The origin for the rotational barrier of organometallic versus inorganic sandwich complexes has remained enigmatic for the past decades. Here, we investigate in detail what causes the substantial barrier for titanodecaphosphacene through spin-state consistent density functional theory. Orbital interactions are shown to be the determining factor.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry. A European Journal",
title = "Rotating Iron and Titanium Sandwich Complexes",
volume = "24",
number = "20",
pages = "5070-5073",
doi = "10.1002/chem.201704829"
}

Vlahović, F., Gruden-Pavlović, M.,& Swart, M.. (2018). Rotating Iron and Titanium Sandwich Complexes. in Chemistry. A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 24(20), 5070-5073.
https://doi.org/10.1002/chem.201704829

Vlahović F, Gruden-Pavlović M, Swart M. Rotating Iron and Titanium Sandwich Complexes. in Chemistry. A European Journal. 2018;24(20):5070-5073.
doi:10.1002/chem.201704829 .

Vlahović, Filip, Gruden-Pavlović, Maja, Swart, Marcel, "Rotating Iron and Titanium Sandwich Complexes" in Chemistry. A European Journal, 24, no. 20 (2018):5070-5073,
https://doi.org/10.1002/chem.201704829 . .

TY  - DATA
AU  - Vlahović, Filip
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3005
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry. A European Journal
T1  - Supplementary data for the article: Vlahovic, F.; Gruden, M.; Swart, M. Rotating Iron and Titanium Sandwich Complexes. Chemistry - A European Journal 2018, 24 (20), 5070–5073. https://doi.org/10.1002/chem.201704829
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3005
ER  - 

@misc{
author = "Vlahović, Filip and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2018",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry. A European Journal",
title = "Supplementary data for the article: Vlahovic, F.; Gruden, M.; Swart, M. Rotating Iron and Titanium Sandwich Complexes. Chemistry - A European Journal 2018, 24 (20), 5070–5073. https://doi.org/10.1002/chem.201704829",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3005"
}

Vlahović, F., Gruden-Pavlović, M.,& Swart, M.. (2018). Supplementary data for the article: Vlahovic, F.; Gruden, M.; Swart, M. Rotating Iron and Titanium Sandwich Complexes. Chemistry - A European Journal 2018, 24 (20), 5070–5073. https://doi.org/10.1002/chem.201704829. in Chemistry. A European Journal
Wiley-V C H Verlag Gmbh, Weinheim..
https://hdl.handle.net/21.15107/rcub_cherry_3005

Vlahović F, Gruden-Pavlović M, Swart M. Supplementary data for the article: Vlahovic, F.; Gruden, M.; Swart, M. Rotating Iron and Titanium Sandwich Complexes. Chemistry - A European Journal 2018, 24 (20), 5070–5073. https://doi.org/10.1002/chem.201704829. in Chemistry. A European Journal. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3005 .

Vlahović, Filip, Gruden-Pavlović, Maja, Swart, Marcel, "Supplementary data for the article: Vlahovic, F.; Gruden, M.; Swart, M. Rotating Iron and Titanium Sandwich Complexes. Chemistry - A European Journal 2018, 24 (20), 5070–5073. https://doi.org/10.1002/chem.201704829" in Chemistry. A European Journal (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3005 .

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 . .