TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Stepanović, Stepan
AU  - Perić, Marko
AU  - Gueell, Mireia
AU  - Swart, Marcel
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1805
AB  - Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn-Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
VL  - 16
IS  - 28
SP  - 14514
EP  - 14522
DO  - 10.1039/c3cp55488k
ER  - 

@article{
author = "Gruden-Pavlović, Maja and Stepanović, Stepan and Perić, Marko and Gueell, Mireia and Swart, Marcel",
year = "2014",
abstract = "Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn-Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals",
volume = "16",
number = "28",
pages = "14514-14522",
doi = "10.1039/c3cp55488k"
}

Gruden-Pavlović, M., Stepanović, S., Perić, M., Gueell, M.,& Swart, M.. (2014). A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 16(28), 14514-14522.
https://doi.org/10.1039/c3cp55488k

Gruden-Pavlović M, Stepanović S, Perić M, Gueell M, Swart M. A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals. in Physical Chemistry Chemical Physics. 2014;16(28):14514-14522.
doi:10.1039/c3cp55488k .

Gruden-Pavlović, Maja, Stepanović, Stepan, Perić, Marko, Gueell, Mireia, Swart, Marcel, "A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals" in Physical Chemistry Chemical Physics, 16, no. 28 (2014):14514-14522,
https://doi.org/10.1039/c3cp55488k . .

TY  - DATA
AU  - Gruden-Pavlović, Maja
AU  - Stepanović, Stepan
AU  - Perić, Marko
AU  - Gueell, Mireia
AU  - Swart, Marcel
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3665
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Supplementary data for the article: Gruden-Pavlović, M.; Stepanović, S.; Perić, M.; Güell, M.; Swart, M. A Density Functional Study of the Spin State Energetics of Polypyrazolylborato Complexes of First-Row Transition Metals. Physical Chemistry Chemical Physics 2014, 16 (28), 14514–14522. https://doi.org/10.1039/c3cp55488k
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3665
ER  - 

@misc{
author = "Gruden-Pavlović, Maja and Stepanović, Stepan and Perić, Marko and Gueell, Mireia and Swart, Marcel",
year = "2014",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Supplementary data for the article: Gruden-Pavlović, M.; Stepanović, S.; Perić, M.; Güell, M.; Swart, M. A Density Functional Study of the Spin State Energetics of Polypyrazolylborato Complexes of First-Row Transition Metals. Physical Chemistry Chemical Physics 2014, 16 (28), 14514–14522. https://doi.org/10.1039/c3cp55488k",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3665"
}

Gruden-Pavlović, M., Stepanović, S., Perić, M., Gueell, M.,& Swart, M.. (2014). Supplementary data for the article: Gruden-Pavlović, M.; Stepanović, S.; Perić, M.; Güell, M.; Swart, M. A Density Functional Study of the Spin State Energetics of Polypyrazolylborato Complexes of First-Row Transition Metals. Physical Chemistry Chemical Physics 2014, 16 (28), 14514–14522. https://doi.org/10.1039/c3cp55488k. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3665

Gruden-Pavlović M, Stepanović S, Perić M, Gueell M, Swart M. Supplementary data for the article: Gruden-Pavlović, M.; Stepanović, S.; Perić, M.; Güell, M.; Swart, M. A Density Functional Study of the Spin State Energetics of Polypyrazolylborato Complexes of First-Row Transition Metals. Physical Chemistry Chemical Physics 2014, 16 (28), 14514–14522. https://doi.org/10.1039/c3cp55488k. in Physical Chemistry Chemical Physics. 2014;.
https://hdl.handle.net/21.15107/rcub_cherry_3665 .

Gruden-Pavlović, Maja, Stepanović, Stepan, Perić, Marko, Gueell, Mireia, Swart, Marcel, "Supplementary data for the article: Gruden-Pavlović, M.; Stepanović, S.; Perić, M.; Güell, M.; Swart, M. A Density Functional Study of the Spin State Energetics of Polypyrazolylborato Complexes of First-Row Transition Metals. Physical Chemistry Chemical Physics 2014, 16 (28), 14514–14522. https://doi.org/10.1039/c3cp55488k" in Physical Chemistry Chemical Physics (2014),
https://hdl.handle.net/21.15107/rcub_cherry_3665 .

TY  - DATA
AU  - Stepanović, Stepan
AU  - Anđelković, Ljubica
AU  - Zlatar, Matija
AU  - Anđelković, Katarina K.
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3516
PB  - Amer Chemical Soc, Washington
T2  - Inorganic Chemistry
T1  - Supplementary data for article: Stepanović, S.; Anđelković, L.; Zlatar, M.; Anđelković, K. K.; Gruden-Pavlović, M.; Swart, M. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(Semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. Inorganic Chemistry 2013, 52 (23), 13415–13423. https://doi.org/10.1021/ic401752n
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3516
ER  - 

@misc{
author = "Stepanović, Stepan and Anđelković, Ljubica and Zlatar, Matija and Anđelković, Katarina K. and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2013",
publisher = "Amer Chemical Soc, Washington",
journal = "Inorganic Chemistry",
title = "Supplementary data for article: Stepanović, S.; Anđelković, L.; Zlatar, M.; Anđelković, K. K.; Gruden-Pavlović, M.; Swart, M. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(Semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. Inorganic Chemistry 2013, 52 (23), 13415–13423. https://doi.org/10.1021/ic401752n",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3516"
}

Stepanović, S., Anđelković, L., Zlatar, M., Anđelković, K. K., Gruden-Pavlović, M.,& Swart, M.. (2013). Supplementary data for article: Stepanović, S.; Anđelković, L.; Zlatar, M.; Anđelković, K. K.; Gruden-Pavlović, M.; Swart, M. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(Semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. Inorganic Chemistry 2013, 52 (23), 13415–13423. https://doi.org/10.1021/ic401752n. in Inorganic Chemistry
Amer Chemical Soc, Washington..
https://hdl.handle.net/21.15107/rcub_cherry_3516

Stepanović S, Anđelković L, Zlatar M, Anđelković KK, Gruden-Pavlović M, Swart M. Supplementary data for article: Stepanović, S.; Anđelković, L.; Zlatar, M.; Anđelković, K. K.; Gruden-Pavlović, M.; Swart, M. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(Semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. Inorganic Chemistry 2013, 52 (23), 13415–13423. https://doi.org/10.1021/ic401752n. in Inorganic Chemistry. 2013;.
https://hdl.handle.net/21.15107/rcub_cherry_3516 .

Stepanović, Stepan, Anđelković, Ljubica, Zlatar, Matija, Anđelković, Katarina K., Gruden-Pavlović, Maja, Swart, Marcel, "Supplementary data for article: Stepanović, S.; Anđelković, L.; Zlatar, M.; Anđelković, K. K.; Gruden-Pavlović, M.; Swart, M. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(Semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. Inorganic Chemistry 2013, 52 (23), 13415–13423. https://doi.org/10.1021/ic401752n" in Inorganic Chemistry (2013),
https://hdl.handle.net/21.15107/rcub_cherry_3516 .

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Anđelković, Ljubica
AU  - Zlatar, Matija
AU  - Anđelković, Katarina K.
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1448
AB  - We report here a systematic computational study on the effect of the spin state and ligand charge on coordination preferences for a number of 3d-block metal complexes with the 2,6-diacetylpyridinebis(semioxamazide) ligand and its mono- and dianionic analogues. Our calculations show excellent agreement for the geometries compared with the available X-ray structures and clarify some intriguing experimental observations. The absence of a nickel complex in seven-coordination is confirmed here, which is easily explained by inspection of the molecular orbitals that involve the central metal ion. Moreover, we find here that changes in the spin state lead to completely different coordination modes, in contrast to the usual situation that different spin states mainly result in changes in the metal ligand bond lengths. Both effects result from different occupations of a combination of pi- and sigma-antibonding and nonbonding orbitals.
PB  - Amer Chemical Soc, Washington
T2  - Inorganic Chemistry
T1  - Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study
VL  - 52
IS  - 23
SP  - 13415
EP  - 13423
DO  - 10.1021/ic401752n
ER  - 

@article{
author = "Stepanović, Stepan and Anđelković, Ljubica and Zlatar, Matija and Anđelković, Katarina K. and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2013",
abstract = "We report here a systematic computational study on the effect of the spin state and ligand charge on coordination preferences for a number of 3d-block metal complexes with the 2,6-diacetylpyridinebis(semioxamazide) ligand and its mono- and dianionic analogues. Our calculations show excellent agreement for the geometries compared with the available X-ray structures and clarify some intriguing experimental observations. The absence of a nickel complex in seven-coordination is confirmed here, which is easily explained by inspection of the molecular orbitals that involve the central metal ion. Moreover, we find here that changes in the spin state lead to completely different coordination modes, in contrast to the usual situation that different spin states mainly result in changes in the metal ligand bond lengths. Both effects result from different occupations of a combination of pi- and sigma-antibonding and nonbonding orbitals.",
publisher = "Amer Chemical Soc, Washington",
journal = "Inorganic Chemistry",
title = "Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study",
volume = "52",
number = "23",
pages = "13415-13423",
doi = "10.1021/ic401752n"
}

Stepanović, S., Anđelković, L., Zlatar, M., Anđelković, K. K., Gruden-Pavlović, M.,& Swart, M.. (2013). Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. in Inorganic Chemistry
Amer Chemical Soc, Washington., 52(23), 13415-13423.
https://doi.org/10.1021/ic401752n

Stepanović S, Anđelković L, Zlatar M, Anđelković KK, Gruden-Pavlović M, Swart M. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. in Inorganic Chemistry. 2013;52(23):13415-13423.
doi:10.1021/ic401752n .

Stepanović, Stepan, Anđelković, Ljubica, Zlatar, Matija, Anđelković, Katarina K., Gruden-Pavlović, Maja, Swart, Marcel, "Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study" in Inorganic Chemistry, 52, no. 23 (2013):13415-13423,
https://doi.org/10.1021/ic401752n . .