TY  - JOUR
AU  - Čobeljić, Božidar
AU  - Pevec, Andrej
AU  - Stepanović, Stepan
AU  - Spasojević, Vojislav
AU  - Milenković, Milica R.
AU  - Turel, Iztok
AU  - Swart, Marcel
AU  - Gruden-Pavlović, Maja
AU  - Adaila, Kawther
AU  - Anđelković, Katarina K.
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3021
AB  - Octahedral and square-planar isothiocyanato complexes of Ni(II) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard's T reagent were synthesized and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. Results of magnetic measurements for octahedral Ni(II) complex were also reported. In all the complexes the ligand is coordinated as tridentate via the phosphorus, the imine nitrogen and the carbonyl oxygen atoms while the remaining coordination positions are occupied with thiocyanato anions. Coordination of deprotonated phosphine ligand results in formation of square-planar complexes, while the octahedral complex was formed with protonated ligand. Reaction energetics with both forms of ligand were studied by the means of DFT and results were in complete agreement with experimental observations. Furthermore, ligand field splitting analysis gave the deeper insight in the relationship of the isolated complex coordination environment and protonation of the ligand.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Polyhedron
T1  - Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde
VL  - 89
SP  - 271
EP  - 279
DO  - 10.1016/j.poly.2015.01.024
ER  - 

@article{
author = "Čobeljić, Božidar and Pevec, Andrej and Stepanović, Stepan and Spasojević, Vojislav and Milenković, Milica R. and Turel, Iztok and Swart, Marcel and Gruden-Pavlović, Maja and Adaila, Kawther and Anđelković, Katarina K.",
year = "2015",
abstract = "Octahedral and square-planar isothiocyanato complexes of Ni(II) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard's T reagent were synthesized and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. Results of magnetic measurements for octahedral Ni(II) complex were also reported. In all the complexes the ligand is coordinated as tridentate via the phosphorus, the imine nitrogen and the carbonyl oxygen atoms while the remaining coordination positions are occupied with thiocyanato anions. Coordination of deprotonated phosphine ligand results in formation of square-planar complexes, while the octahedral complex was formed with protonated ligand. Reaction energetics with both forms of ligand were studied by the means of DFT and results were in complete agreement with experimental observations. Furthermore, ligand field splitting analysis gave the deeper insight in the relationship of the isolated complex coordination environment and protonation of the ligand.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Polyhedron",
title = "Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde",
volume = "89",
pages = "271-279",
doi = "10.1016/j.poly.2015.01.024"
}

Čobeljić, B., Pevec, A., Stepanović, S., Spasojević, V., Milenković, M. R., Turel, I., Swart, M., Gruden-Pavlović, M., Adaila, K.,& Anđelković, K. K.. (2015). Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde. in Polyhedron
Pergamon-Elsevier Science Ltd, Oxford., 89, 271-279.
https://doi.org/10.1016/j.poly.2015.01.024

Čobeljić B, Pevec A, Stepanović S, Spasojević V, Milenković MR, Turel I, Swart M, Gruden-Pavlović M, Adaila K, Anđelković KK. Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde. in Polyhedron. 2015;89:271-279.
doi:10.1016/j.poly.2015.01.024 .

Čobeljić, Božidar, Pevec, Andrej, Stepanović, Stepan, Spasojević, Vojislav, Milenković, Milica R., Turel, Iztok, Swart, Marcel, Gruden-Pavlović, Maja, Adaila, Kawther, Anđelković, Katarina K., "Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde" in Polyhedron, 89 (2015):271-279,
https://doi.org/10.1016/j.poly.2015.01.024 . .

TY  - DATA
AU  - Čobeljić, Božidar
AU  - Pevec, Andrej
AU  - Stepanović, Stepan
AU  - Spasojević, Vojislav
AU  - Milenković, Milica R.
AU  - Turel, Iztok
AU  - Swart, Marcel
AU  - Gruden-Pavlović, Maja
AU  - Adaila, Kawther
AU  - Anđelković, Katarina K.
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2904
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Polyhedron
T1  - Supplementary data for the article: Čobeljić, B.; Pevec, A.; Stepanović, S.; Spasojević, V.; Milenković, M.; Turel, I.; Swart, M.; Gruden-Pavlović, M.; Adaila, K.; Anelković, K. Experimental and Theoretical Investigation of Octahedral and Square-Planar Isothiocyanato Complexes of Ni(II) with Acylhydrazones of 2-(Diphenylphosphino)Benzaldehyde. Polyhedron 2015, 89, 271–279. https://doi.org/10.1016/j.poly.2015.01.024
UR  - https://hdl.handle.net/21.15107/rcub_cherry_2904
ER  - 

@misc{
author = "Čobeljić, Božidar and Pevec, Andrej and Stepanović, Stepan and Spasojević, Vojislav and Milenković, Milica R. and Turel, Iztok and Swart, Marcel and Gruden-Pavlović, Maja and Adaila, Kawther and Anđelković, Katarina K.",
year = "2015",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Polyhedron",
title = "Supplementary data for the article: Čobeljić, B.; Pevec, A.; Stepanović, S.; Spasojević, V.; Milenković, M.; Turel, I.; Swart, M.; Gruden-Pavlović, M.; Adaila, K.; Anelković, K. Experimental and Theoretical Investigation of Octahedral and Square-Planar Isothiocyanato Complexes of Ni(II) with Acylhydrazones of 2-(Diphenylphosphino)Benzaldehyde. Polyhedron 2015, 89, 271–279. https://doi.org/10.1016/j.poly.2015.01.024",
url = "https://hdl.handle.net/21.15107/rcub_cherry_2904"
}

Čobeljić, B., Pevec, A., Stepanović, S., Spasojević, V., Milenković, M. R., Turel, I., Swart, M., Gruden-Pavlović, M., Adaila, K.,& Anđelković, K. K.. (2015). Supplementary data for the article: Čobeljić, B.; Pevec, A.; Stepanović, S.; Spasojević, V.; Milenković, M.; Turel, I.; Swart, M.; Gruden-Pavlović, M.; Adaila, K.; Anelković, K. Experimental and Theoretical Investigation of Octahedral and Square-Planar Isothiocyanato Complexes of Ni(II) with Acylhydrazones of 2-(Diphenylphosphino)Benzaldehyde. Polyhedron 2015, 89, 271–279. https://doi.org/10.1016/j.poly.2015.01.024. in Polyhedron
Pergamon-Elsevier Science Ltd, Oxford..
https://hdl.handle.net/21.15107/rcub_cherry_2904

Čobeljić B, Pevec A, Stepanović S, Spasojević V, Milenković MR, Turel I, Swart M, Gruden-Pavlović M, Adaila K, Anđelković KK. Supplementary data for the article: Čobeljić, B.; Pevec, A.; Stepanović, S.; Spasojević, V.; Milenković, M.; Turel, I.; Swart, M.; Gruden-Pavlović, M.; Adaila, K.; Anelković, K. Experimental and Theoretical Investigation of Octahedral and Square-Planar Isothiocyanato Complexes of Ni(II) with Acylhydrazones of 2-(Diphenylphosphino)Benzaldehyde. Polyhedron 2015, 89, 271–279. https://doi.org/10.1016/j.poly.2015.01.024. in Polyhedron. 2015;.
https://hdl.handle.net/21.15107/rcub_cherry_2904 .

Čobeljić, Božidar, Pevec, Andrej, Stepanović, Stepan, Spasojević, Vojislav, Milenković, Milica R., Turel, Iztok, Swart, Marcel, Gruden-Pavlović, Maja, Adaila, Kawther, Anđelković, Katarina K., "Supplementary data for the article: Čobeljić, B.; Pevec, A.; Stepanović, S.; Spasojević, V.; Milenković, M.; Turel, I.; Swart, M.; Gruden-Pavlović, M.; Adaila, K.; Anelković, K. Experimental and Theoretical Investigation of Octahedral and Square-Planar Isothiocyanato Complexes of Ni(II) with Acylhydrazones of 2-(Diphenylphosphino)Benzaldehyde. Polyhedron 2015, 89, 271–279. https://doi.org/10.1016/j.poly.2015.01.024" in Polyhedron (2015),
https://hdl.handle.net/21.15107/rcub_cherry_2904 .

TY  - JOUR
AU  - Čobeljić, Božidar
AU  - Pevec, Andrej
AU  - Stepanović, Stepan
AU  - Spasojević, Vojislav
AU  - Milenković, Milica R.
AU  - Turel, Iztok
AU  - Swart, Marcel
AU  - Gruden-Pavlović, Maja
AU  - Adaila, Kawther
AU  - Anđelković, Katarina K.
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1687
AB  - Octahedral and square-planar isothiocyanato complexes of Ni(II) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard's T reagent were synthesized and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. Results of magnetic measurements for octahedral Ni(II) complex were also reported. In all the complexes the ligand is coordinated as tridentate via the phosphorus, the imine nitrogen and the carbonyl oxygen atoms while the remaining coordination positions are occupied with thiocyanato anions. Coordination of deprotonated phosphine ligand results in formation of square-planar complexes, while the octahedral complex was formed with protonated ligand. Reaction energetics with both forms of ligand were studied by the means of DFT and results were in complete agreement with experimental observations. Furthermore, ligand field splitting analysis gave the deeper insight in the relationship of the isolated complex coordination environment and protonation of the ligand. (C) 2015 Elsevier Ltd. All rights reserved.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Polyhedron
T1  - Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde
VL  - 89
SP  - 271
EP  - 279
EP  - Peer-reviewed manuscript: [http://cherry.chem.bg.ac.rs/handle/123456789/3021]
DO  - 10.1016/j.poly.2015.01.024
ER  - 

@article{
author = "Čobeljić, Božidar and Pevec, Andrej and Stepanović, Stepan and Spasojević, Vojislav and Milenković, Milica R. and Turel, Iztok and Swart, Marcel and Gruden-Pavlović, Maja and Adaila, Kawther and Anđelković, Katarina K.",
year = "2015",
abstract = "Octahedral and square-planar isothiocyanato complexes of Ni(II) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard's T reagent were synthesized and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. Results of magnetic measurements for octahedral Ni(II) complex were also reported. In all the complexes the ligand is coordinated as tridentate via the phosphorus, the imine nitrogen and the carbonyl oxygen atoms while the remaining coordination positions are occupied with thiocyanato anions. Coordination of deprotonated phosphine ligand results in formation of square-planar complexes, while the octahedral complex was formed with protonated ligand. Reaction energetics with both forms of ligand were studied by the means of DFT and results were in complete agreement with experimental observations. Furthermore, ligand field splitting analysis gave the deeper insight in the relationship of the isolated complex coordination environment and protonation of the ligand. (C) 2015 Elsevier Ltd. All rights reserved.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Polyhedron",
title = "Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde",
volume = "89",
pages = "271-279-Peer-reviewed manuscript: [http://cherry.chem.bg.ac.rs/handle/123456789/3021]",
doi = "10.1016/j.poly.2015.01.024"
}

Čobeljić, B., Pevec, A., Stepanović, S., Spasojević, V., Milenković, M. R., Turel, I., Swart, M., Gruden-Pavlović, M., Adaila, K.,& Anđelković, K. K.. (2015). Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde. in Polyhedron
Pergamon-Elsevier Science Ltd, Oxford., 89, 271-279.
https://doi.org/10.1016/j.poly.2015.01.024

Čobeljić B, Pevec A, Stepanović S, Spasojević V, Milenković MR, Turel I, Swart M, Gruden-Pavlović M, Adaila K, Anđelković KK. Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde. in Polyhedron. 2015;89:271-279.
doi:10.1016/j.poly.2015.01.024 .

Čobeljić, Božidar, Pevec, Andrej, Stepanović, Stepan, Spasojević, Vojislav, Milenković, Milica R., Turel, Iztok, Swart, Marcel, Gruden-Pavlović, Maja, Adaila, Kawther, Anđelković, Katarina K., "Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde" in Polyhedron, 89 (2015):271-279,
https://doi.org/10.1016/j.poly.2015.01.024 . .

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 . .

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  - JOUR
AU  - Čobeljić, Božidar
AU  - Pevec, Andrej
AU  - Turel, Iztok
AU  - Swart, Marcel
AU  - Mitić, Dragana
AU  - Milenković, Marina
AU  - Marković, Ivanka
AU  - Jovanović, Maja
AU  - Sladić, Dušan
AU  - Jeremić, Marko
AU  - Anđelković, Katarina K.
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1367
AB  - A Schiff base of 3-acetylpyridine with semicarbazide as well as the corresponding tetrahedral Zn(II) complex were synthesized and characterized by X-ray crystal structure analysis and spectroscopic methods. It is interesting to note that the ligand coordinated as a monodentate although there are several donor atoms in it. Computational studies showed that such structure is more stable than the hypothetical structure with one ligand bound as a bidentate. The complex exibited moderate antibacterial, antifungal and cytotoxic activities while the ligand was mostly inactive. The complex strongly induced formation of reactive oxygen species in tumor cell lines. It also influenced cell cycle progression in tumor cell lines, and induced autophagy. The latter effect is, at least in part, a protective one.
PB  - Elsevier Science Sa, Lausanne
T2  - Inorganica Chimica Acta
T1  - Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide
VL  - 404
SP  - 5
EP  - 12
DO  - 10.1016/j.ica.2013.04.017
ER  - 

@article{
author = "Čobeljić, Božidar and Pevec, Andrej and Turel, Iztok and Swart, Marcel and Mitić, Dragana and Milenković, Marina and Marković, Ivanka and Jovanović, Maja and Sladić, Dušan and Jeremić, Marko and Anđelković, Katarina K.",
year = "2013",
abstract = "A Schiff base of 3-acetylpyridine with semicarbazide as well as the corresponding tetrahedral Zn(II) complex were synthesized and characterized by X-ray crystal structure analysis and spectroscopic methods. It is interesting to note that the ligand coordinated as a monodentate although there are several donor atoms in it. Computational studies showed that such structure is more stable than the hypothetical structure with one ligand bound as a bidentate. The complex exibited moderate antibacterial, antifungal and cytotoxic activities while the ligand was mostly inactive. The complex strongly induced formation of reactive oxygen species in tumor cell lines. It also influenced cell cycle progression in tumor cell lines, and induced autophagy. The latter effect is, at least in part, a protective one.",
publisher = "Elsevier Science Sa, Lausanne",
journal = "Inorganica Chimica Acta",
title = "Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide",
volume = "404",
pages = "5-12",
doi = "10.1016/j.ica.2013.04.017"
}

Čobeljić, B., Pevec, A., Turel, I., Swart, M., Mitić, D., Milenković, M., Marković, I., Jovanović, M., Sladić, D., Jeremić, M.,& Anđelković, K. K.. (2013). Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide. in Inorganica Chimica Acta
Elsevier Science Sa, Lausanne., 404, 5-12.
https://doi.org/10.1016/j.ica.2013.04.017

Čobeljić B, Pevec A, Turel I, Swart M, Mitić D, Milenković M, Marković I, Jovanović M, Sladić D, Jeremić M, Anđelković KK. Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide. in Inorganica Chimica Acta. 2013;404:5-12.
doi:10.1016/j.ica.2013.04.017 .

Čobeljić, Božidar, Pevec, Andrej, Turel, Iztok, Swart, Marcel, Mitić, Dragana, Milenković, Marina, Marković, Ivanka, Jovanović, Maja, Sladić, Dušan, Jeremić, Marko, Anđelković, Katarina K., "Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide" in Inorganica Chimica Acta, 404 (2013):5-12,
https://doi.org/10.1016/j.ica.2013.04.017 . .

TY  - JOUR
AU  - Čobeljić, Božidar
AU  - Pevec, Andrej
AU  - Turel, Iztok
AU  - Swart, Marcel
AU  - Mitić, Dragana
AU  - Milenković, Marina
AU  - Marković, Ivanka
AU  - Jovanović, Maja
AU  - Sladić, Dušan
AU  - Jeremić, Marko
AU  - Anđelković, Katarina K.
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3539
AB  - A Schiff base of 3-acetylpyridine with semicarbazide as well as the corresponding tetrahedral Zn(II) complex were synthesized and characterized by X-ray crystal structure analysis and spectroscopic methods. It is interesting to note that the ligand coordinated as a monodentate although there are several donor atoms in it. Computational studies showed that such structure is more stable than the hypothetical structure with one ligand bound as a bidentate. The complex exibited moderate antibacterial, antifungal and cytotoxic activities while the ligand was mostly inactive. The complex strongly induced formation of reactive oxygen species in tumor cell lines. It also influenced cell cycle progression in tumor cell lines, and induced autophagy. The latter effect is, at least in part, a protective one.
PB  - Elsevier Science Sa, Lausanne
T2  - Inorganica Chimica Acta
T1  - Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide
VL  - 404
SP  - 5
EP  - 12
DO  - 10.1016/j.ica.2013.04.017
ER  - 

@article{
author = "Čobeljić, Božidar and Pevec, Andrej and Turel, Iztok and Swart, Marcel and Mitić, Dragana and Milenković, Marina and Marković, Ivanka and Jovanović, Maja and Sladić, Dušan and Jeremić, Marko and Anđelković, Katarina K.",
year = "2013",
abstract = "A Schiff base of 3-acetylpyridine with semicarbazide as well as the corresponding tetrahedral Zn(II) complex were synthesized and characterized by X-ray crystal structure analysis and spectroscopic methods. It is interesting to note that the ligand coordinated as a monodentate although there are several donor atoms in it. Computational studies showed that such structure is more stable than the hypothetical structure with one ligand bound as a bidentate. The complex exibited moderate antibacterial, antifungal and cytotoxic activities while the ligand was mostly inactive. The complex strongly induced formation of reactive oxygen species in tumor cell lines. It also influenced cell cycle progression in tumor cell lines, and induced autophagy. The latter effect is, at least in part, a protective one.",
publisher = "Elsevier Science Sa, Lausanne",
journal = "Inorganica Chimica Acta",
title = "Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide",
volume = "404",
pages = "5-12",
doi = "10.1016/j.ica.2013.04.017"
}

Čobeljić, B., Pevec, A., Turel, I., Swart, M., Mitić, D., Milenković, M., Marković, I., Jovanović, M., Sladić, D., Jeremić, M.,& Anđelković, K. K.. (2013). Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide. in Inorganica Chimica Acta
Elsevier Science Sa, Lausanne., 404, 5-12.
https://doi.org/10.1016/j.ica.2013.04.017

Čobeljić B, Pevec A, Turel I, Swart M, Mitić D, Milenković M, Marković I, Jovanović M, Sladić D, Jeremić M, Anđelković KK. Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide. in Inorganica Chimica Acta. 2013;404:5-12.
doi:10.1016/j.ica.2013.04.017 .

Čobeljić, Božidar, Pevec, Andrej, Turel, Iztok, Swart, Marcel, Mitić, Dragana, Milenković, Marina, Marković, Ivanka, Jovanović, Maja, Sladić, Dušan, Jeremić, Marko, Anđelković, Katarina K., "Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide" in Inorganica Chimica Acta, 404 (2013):5-12,
https://doi.org/10.1016/j.ica.2013.04.017 . .

TY  - DATA
AU  - Čobeljić, Božidar
AU  - Pevec, Andrej
AU  - Turel, Iztok
AU  - Swart, Marcel
AU  - Mitić, Dragana
AU  - Milenković, Marina
AU  - Marković, Ivanka
AU  - Jovanović, Maja
AU  - Sladić, Dušan
AU  - Jeremić, Marko
AU  - Anđelković, Katarina K.
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3540
PB  - Elsevier Science Sa, Lausanne
T2  - Inorganica Chimica Acta
T1  - Supplementary data for article: Čobeljić, B.; Pevec, A.; Turel, I.; Swart, M.; Mitić, D.; Milenković, M.; Marković, I.; Jovanović, M.; Sladić, D.; Jeremić, M.; et al. Synthesis, Characterization, DFT Calculations and Biological Activity of Derivatives of 3-Acetylpyridine and the Zinc(II) Complex with the Condensation Product of 3-Acetylpyridine and Semicarbazide. Inorganica Chimica Acta 2013, 404, 5–12. https://doi.org/10.1016/j.ica.2013.04.017
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3540
ER  - 

@misc{
author = "Čobeljić, Božidar and Pevec, Andrej and Turel, Iztok and Swart, Marcel and Mitić, Dragana and Milenković, Marina and Marković, Ivanka and Jovanović, Maja and Sladić, Dušan and Jeremić, Marko and Anđelković, Katarina K.",
year = "2013",
publisher = "Elsevier Science Sa, Lausanne",
journal = "Inorganica Chimica Acta",
title = "Supplementary data for article: Čobeljić, B.; Pevec, A.; Turel, I.; Swart, M.; Mitić, D.; Milenković, M.; Marković, I.; Jovanović, M.; Sladić, D.; Jeremić, M.; et al. Synthesis, Characterization, DFT Calculations and Biological Activity of Derivatives of 3-Acetylpyridine and the Zinc(II) Complex with the Condensation Product of 3-Acetylpyridine and Semicarbazide. Inorganica Chimica Acta 2013, 404, 5–12. https://doi.org/10.1016/j.ica.2013.04.017",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3540"
}

Čobeljić, B., Pevec, A., Turel, I., Swart, M., Mitić, D., Milenković, M., Marković, I., Jovanović, M., Sladić, D., Jeremić, M.,& Anđelković, K. K.. (2013). Supplementary data for article: Čobeljić, B.; Pevec, A.; Turel, I.; Swart, M.; Mitić, D.; Milenković, M.; Marković, I.; Jovanović, M.; Sladić, D.; Jeremić, M.; et al. Synthesis, Characterization, DFT Calculations and Biological Activity of Derivatives of 3-Acetylpyridine and the Zinc(II) Complex with the Condensation Product of 3-Acetylpyridine and Semicarbazide. Inorganica Chimica Acta 2013, 404, 5–12. https://doi.org/10.1016/j.ica.2013.04.017. in Inorganica Chimica Acta
Elsevier Science Sa, Lausanne..
https://hdl.handle.net/21.15107/rcub_cherry_3540

Čobeljić B, Pevec A, Turel I, Swart M, Mitić D, Milenković M, Marković I, Jovanović M, Sladić D, Jeremić M, Anđelković KK. Supplementary data for article: Čobeljić, B.; Pevec, A.; Turel, I.; Swart, M.; Mitić, D.; Milenković, M.; Marković, I.; Jovanović, M.; Sladić, D.; Jeremić, M.; et al. Synthesis, Characterization, DFT Calculations and Biological Activity of Derivatives of 3-Acetylpyridine and the Zinc(II) Complex with the Condensation Product of 3-Acetylpyridine and Semicarbazide. Inorganica Chimica Acta 2013, 404, 5–12. https://doi.org/10.1016/j.ica.2013.04.017. in Inorganica Chimica Acta. 2013;.
https://hdl.handle.net/21.15107/rcub_cherry_3540 .

Čobeljić, Božidar, Pevec, Andrej, Turel, Iztok, Swart, Marcel, Mitić, Dragana, Milenković, Marina, Marković, Ivanka, Jovanović, Maja, Sladić, Dušan, Jeremić, Marko, Anđelković, Katarina K., "Supplementary data for article: Čobeljić, B.; Pevec, A.; Turel, I.; Swart, M.; Mitić, D.; Milenković, M.; Marković, I.; Jovanović, M.; Sladić, D.; Jeremić, M.; et al. Synthesis, Characterization, DFT Calculations and Biological Activity of Derivatives of 3-Acetylpyridine and the Zinc(II) Complex with the Condensation Product of 3-Acetylpyridine and Semicarbazide. Inorganica Chimica Acta 2013, 404, 5–12. https://doi.org/10.1016/j.ica.2013.04.017" in Inorganica Chimica Acta (2013),
https://hdl.handle.net/21.15107/rcub_cherry_3540 .

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  - DATA
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Gueell, Mireia
AU  - Swart, Marcel
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3475
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Supplementary data for article: Zlatar, M.; Gruden-Pavlović, M.; Gueell, M.; Swart, M. Computational Study of the Spin-State Energies and UV-Vis Spectra of Bis(1,4,7-Triazacyclononane) Complexes of Some First-Row Transition Metal Cations. Physical Chemistry Chemical Physics 2013, 15 (18), 6631–6639. https://doi.org/10.1039/c2cp43735j
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3475
ER  - 

@misc{
author = "Zlatar, Matija and Gruden-Pavlović, Maja and Gueell, Mireia and Swart, Marcel",
year = "2013",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Supplementary data for article: Zlatar, M.; Gruden-Pavlović, M.; Gueell, M.; Swart, M. Computational Study of the Spin-State Energies and UV-Vis Spectra of Bis(1,4,7-Triazacyclononane) Complexes of Some First-Row Transition Metal Cations. Physical Chemistry Chemical Physics 2013, 15 (18), 6631–6639. https://doi.org/10.1039/c2cp43735j",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3475"
}

Zlatar, M., Gruden-Pavlović, M., Gueell, M.,& Swart, M.. (2013). Supplementary data for article: Zlatar, M.; Gruden-Pavlović, M.; Gueell, M.; Swart, M. Computational Study of the Spin-State Energies and UV-Vis Spectra of Bis(1,4,7-Triazacyclononane) Complexes of Some First-Row Transition Metal Cations. Physical Chemistry Chemical Physics 2013, 15 (18), 6631–6639. https://doi.org/10.1039/c2cp43735j. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3475

Zlatar M, Gruden-Pavlović M, Gueell M, Swart M. Supplementary data for article: Zlatar, M.; Gruden-Pavlović, M.; Gueell, M.; Swart, M. Computational Study of the Spin-State Energies and UV-Vis Spectra of Bis(1,4,7-Triazacyclononane) Complexes of Some First-Row Transition Metal Cations. Physical Chemistry Chemical Physics 2013, 15 (18), 6631–6639. https://doi.org/10.1039/c2cp43735j. in Physical Chemistry Chemical Physics. 2013;.
https://hdl.handle.net/21.15107/rcub_cherry_3475 .

Zlatar, Matija, Gruden-Pavlović, Maja, Gueell, Mireia, Swart, Marcel, "Supplementary data for article: Zlatar, M.; Gruden-Pavlović, M.; Gueell, M.; Swart, M. Computational Study of the Spin-State Energies and UV-Vis Spectra of Bis(1,4,7-Triazacyclononane) Complexes of Some First-Row Transition Metal Cations. Physical Chemistry Chemical Physics 2013, 15 (18), 6631–6639. https://doi.org/10.1039/c2cp43735j" in Physical Chemistry Chemical Physics (2013),
https://hdl.handle.net/21.15107/rcub_cherry_3475 .

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 . .

TY  - JOUR
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Gueell, Mireia
AU  - Swart, Marcel
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3474
AB  - We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
VL  - 15
IS  - 18
SP  - 6631
EP  - 6639
DO  - 10.1039/c2cp43735j
ER  - 

@article{
author = "Zlatar, Matija and Gruden-Pavlović, Maja and Gueell, Mireia and Swart, Marcel",
year = "2013",
abstract = "We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations",
volume = "15",
number = "18",
pages = "6631-6639",
doi = "10.1039/c2cp43735j"
}

Zlatar, M., Gruden-Pavlović, M., Gueell, M.,& Swart, M.. (2013). Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 15(18), 6631-6639.
https://doi.org/10.1039/c2cp43735j

Zlatar M, Gruden-Pavlović M, Gueell M, Swart M. Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations. in Physical Chemistry Chemical Physics. 2013;15(18):6631-6639.
doi:10.1039/c2cp43735j .

Zlatar, Matija, Gruden-Pavlović, Maja, Gueell, Mireia, Swart, Marcel, "Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations" in Physical Chemistry Chemical Physics, 15, no. 18 (2013):6631-6639,
https://doi.org/10.1039/c2cp43735j . .

TY  - JOUR
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Gueell, Mireia
AU  - Swart, Marcel
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1631
AB  - We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
VL  - 15
IS  - 18
SP  - 6631
EP  - 6639
DO  - 10.1039/c2cp43735j
ER  - 

@article{
author = "Zlatar, Matija and Gruden-Pavlović, Maja and Gueell, Mireia and Swart, Marcel",
year = "2013",
abstract = "We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations",
volume = "15",
number = "18",
pages = "6631-6639",
doi = "10.1039/c2cp43735j"
}

Zlatar, M., Gruden-Pavlović, M., Gueell, M.,& Swart, M.. (2013). Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 15(18), 6631-6639.
https://doi.org/10.1039/c2cp43735j

Zlatar M, Gruden-Pavlović M, Gueell M, Swart M. Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations. in Physical Chemistry Chemical Physics. 2013;15(18):6631-6639.
doi:10.1039/c2cp43735j .

Zlatar, Matija, Gruden-Pavlović, Maja, Gueell, Mireia, Swart, Marcel, "Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations" in Physical Chemistry Chemical Physics, 15, no. 18 (2013):6631-6639,
https://doi.org/10.1039/c2cp43735j . .