TY  - JOUR
AU  - Darmanović, Darinka
AU  - Radanović, Dušanka
AU  - Jevtović, Mima
AU  - Turel, Iztok
AU  - Pevec, Andrej
AU  - Milčić, Miloš
AU  - Gruden, Maja
AU  - Zlatar, Matija
AU  - Đorđević, Nataša G.
AU  - Anđelković, Katarina
AU  - Čobeljić, Božidar
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5109
AB  - Two Co(III) complexes with condensation product of thiosemicarbazide and 2-acetylthiazole (HL1 ligand, (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide) and the condensation product of 2-acetylpyridine and Girard's P reagent (HL2Cl ligand, (E)-1-(2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethyl)pyridin-1-ium chloride) have been synthesized and characterized based on the results of single-crystal X-ray diffraction, NMR and IR spectroscopy and elemental analysis. Cobalt(III) complex with HL1 ligand, [Co(L1)2]BF4⋅H2O (1), is bis octahedral complex in which two deprotonated ligand molecules coordinate in a mer arrangement through two NNS sets of donor atoms. In cobalt(III) complex with HL2Cl, [Co(L2)(N3)3] (2), the ligand is coordinated in deprotonated, formally neutral, form to Co(III) ion in tridentate fashion through NNO set of donor atoms, and the other three coordination sites of a monokis octahedron are occupied by meridionally coordinated azide anions. DFT calculations were performed to elucidate coordination preferences of these ligands toward Co(III) ion.
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation
VL  - 1266
SP  - 133509
DO  - 10.1016/j.molstruc.2022.133509
ER  - 

@article{
author = "Darmanović, Darinka and Radanović, Dušanka and Jevtović, Mima and Turel, Iztok and Pevec, Andrej and Milčić, Miloš and Gruden, Maja and Zlatar, Matija and Đorđević, Nataša G. and Anđelković, Katarina and Čobeljić, Božidar",
year = "2022",
abstract = "Two Co(III) complexes with condensation product of thiosemicarbazide and 2-acetylthiazole (HL1 ligand, (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide) and the condensation product of 2-acetylpyridine and Girard's P reagent (HL2Cl ligand, (E)-1-(2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethyl)pyridin-1-ium chloride) have been synthesized and characterized based on the results of single-crystal X-ray diffraction, NMR and IR spectroscopy and elemental analysis. Cobalt(III) complex with HL1 ligand, [Co(L1)2]BF4⋅H2O (1), is bis octahedral complex in which two deprotonated ligand molecules coordinate in a mer arrangement through two NNS sets of donor atoms. In cobalt(III) complex with HL2Cl, [Co(L2)(N3)3] (2), the ligand is coordinated in deprotonated, formally neutral, form to Co(III) ion in tridentate fashion through NNO set of donor atoms, and the other three coordination sites of a monokis octahedron are occupied by meridionally coordinated azide anions. DFT calculations were performed to elucidate coordination preferences of these ligands toward Co(III) ion.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation",
volume = "1266",
pages = "133509",
doi = "10.1016/j.molstruc.2022.133509"
}

Darmanović, D., Radanović, D., Jevtović, M., Turel, I., Pevec, A., Milčić, M., Gruden, M., Zlatar, M., Đorđević, N. G., Anđelković, K.,& Čobeljić, B.. (2022). Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation. in Journal of Molecular Structure
Elsevier., 1266, 133509.
https://doi.org/10.1016/j.molstruc.2022.133509

Darmanović D, Radanović D, Jevtović M, Turel I, Pevec A, Milčić M, Gruden M, Zlatar M, Đorđević NG, Anđelković K, Čobeljić B. Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation. in Journal of Molecular Structure. 2022;1266:133509.
doi:10.1016/j.molstruc.2022.133509 .

Darmanović, Darinka, Radanović, Dušanka, Jevtović, Mima, Turel, Iztok, Pevec, Andrej, Milčić, Miloš, Gruden, Maja, Zlatar, Matija, Đorđević, Nataša G., Anđelković, Katarina, Čobeljić, Božidar, "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation" in Journal of Molecular Structure, 1266 (2022):133509,
https://doi.org/10.1016/j.molstruc.2022.133509 . .

TY  - DATA
AU  - Darmanović, Darinka
AU  - Radanović, Dušanka
AU  - Jevtović, Mima
AU  - Turel, Iztok
AU  - Pevec, Andrej
AU  - Milčić, Miloš
AU  - Gruden, Maja
AU  - Zlatar, Matija
AU  - Đorđević, Nataša G.
AU  - Anđelković, Katarina
AU  - Čobeljić, Božidar
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5110
AB  - YEJPEM: Space Group: P b c a (61), Cell: a 17.8984(5)Å b 12.1563(3)Å c 18.9956(5)Å, α 90° β 90° γ 90°
PB  - The Cambridge Crystallographic Data Centre (CCDC)
T1  - CCDC 2168741: Experimental Crystal Structure Determination. Crystallographic data for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"
DO  - 10.5517/ccdc.csd.cc2bsrd9
ER  - 

@misc{
author = "Darmanović, Darinka and Radanović, Dušanka and Jevtović, Mima and Turel, Iztok and Pevec, Andrej and Milčić, Miloš and Gruden, Maja and Zlatar, Matija and Đorđević, Nataša G. and Anđelković, Katarina and Čobeljić, Božidar",
year = "2022",
abstract = "YEJPEM: Space Group: P b c a (61), Cell: a 17.8984(5)Å b 12.1563(3)Å c 18.9956(5)Å, α 90° β 90° γ 90°",
publisher = "The Cambridge Crystallographic Data Centre (CCDC)",
title = "CCDC 2168741: Experimental Crystal Structure Determination. Crystallographic data for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"",
doi = "10.5517/ccdc.csd.cc2bsrd9"
}

Darmanović, D., Radanović, D., Jevtović, M., Turel, I., Pevec, A., Milčić, M., Gruden, M., Zlatar, M., Đorđević, N. G., Anđelković, K.,& Čobeljić, B.. (2022). CCDC 2168741: Experimental Crystal Structure Determination. Crystallographic data for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation". 
The Cambridge Crystallographic Data Centre (CCDC)..
https://doi.org/10.5517/ccdc.csd.cc2bsrd9

Darmanović D, Radanović D, Jevtović M, Turel I, Pevec A, Milčić M, Gruden M, Zlatar M, Đorđević NG, Anđelković K, Čobeljić B. CCDC 2168741: Experimental Crystal Structure Determination. Crystallographic data for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation". 2022;.
doi:10.5517/ccdc.csd.cc2bsrd9 .

Darmanović, Darinka, Radanović, Dušanka, Jevtović, Mima, Turel, Iztok, Pevec, Andrej, Milčić, Miloš, Gruden, Maja, Zlatar, Matija, Đorđević, Nataša G., Anđelković, Katarina, Čobeljić, Božidar, "CCDC 2168741: Experimental Crystal Structure Determination. Crystallographic data for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"" (2022),
https://doi.org/10.5517/ccdc.csd.cc2bsrd9 . .

TY  - DATA
AU  - Darmanović, Darinka
AU  - Radanović, Dušanka
AU  - Jevtović, Mima
AU  - Turel, Iztok
AU  - Pevec, Andrej
AU  - Milčić, Miloš
AU  - Gruden, Maja
AU  - Zlatar, Matija
AU  - Đorđević, Nataša G.
AU  - Anđelković, Katarina
AU  - Čobeljić, Božidar
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5111
AB  - YEJPIQ: Space Group: P 1 (2), Cell: a 7.7052(3)Å b 8.6197(6)Å c 14.6157(8)Å, α 78.908(5)° β 84.048(4)° γ 69.181(5)°
PB  - The Cambridge Crystallographic Data Centre (CCDC)
T1  - CCDC 2168742: Experimental Crystal Structure Determination. Crystallographic data for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"
DO  - 10.5517/ccdc.csd.cc2bsrfb
ER  - 

@misc{
author = "Darmanović, Darinka and Radanović, Dušanka and Jevtović, Mima and Turel, Iztok and Pevec, Andrej and Milčić, Miloš and Gruden, Maja and Zlatar, Matija and Đorđević, Nataša G. and Anđelković, Katarina and Čobeljić, Božidar",
year = "2022",
abstract = "YEJPIQ: Space Group: P 1 (2), Cell: a 7.7052(3)Å b 8.6197(6)Å c 14.6157(8)Å, α 78.908(5)° β 84.048(4)° γ 69.181(5)°",
publisher = "The Cambridge Crystallographic Data Centre (CCDC)",
title = "CCDC 2168742: Experimental Crystal Structure Determination. Crystallographic data for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"",
doi = "10.5517/ccdc.csd.cc2bsrfb"
}

Darmanović, D., Radanović, D., Jevtović, M., Turel, I., Pevec, A., Milčić, M., Gruden, M., Zlatar, M., Đorđević, N. G., Anđelković, K.,& Čobeljić, B.. (2022). CCDC 2168742: Experimental Crystal Structure Determination. Crystallographic data for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation". 
The Cambridge Crystallographic Data Centre (CCDC)..
https://doi.org/10.5517/ccdc.csd.cc2bsrfb

Darmanović D, Radanović D, Jevtović M, Turel I, Pevec A, Milčić M, Gruden M, Zlatar M, Đorđević NG, Anđelković K, Čobeljić B. CCDC 2168742: Experimental Crystal Structure Determination. Crystallographic data for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation". 2022;.
doi:10.5517/ccdc.csd.cc2bsrfb .

Darmanović, Darinka, Radanović, Dušanka, Jevtović, Mima, Turel, Iztok, Pevec, Andrej, Milčić, Miloš, Gruden, Maja, Zlatar, Matija, Đorđević, Nataša G., Anđelković, Katarina, Čobeljić, Božidar, "CCDC 2168742: Experimental Crystal Structure Determination. Crystallographic data for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"" (2022),
https://doi.org/10.5517/ccdc.csd.cc2bsrfb . .

TY  - DATA
AU  - Darmanović, Darinka
AU  - Radanović, Dušanka
AU  - Jevtović, Mima
AU  - Turel, Iztok
AU  - Pevec, Andrej
AU  - Milčić, Miloš
AU  - Gruden, Maja
AU  - Zlatar, Matija
AU  - Đorđević, Nataša G.
AU  - Anđelković, Katarina
AU  - Čobeljić, Božidar
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5112
AB  - Selected bond lengths (Å) and angles (°) of complexes 1 and 2. Comparison of Co-Nthiazole, Co-Nimine and Co-Sthiolate bond lengths (Å) in octahedral Co(III)-N4S2 complexes with thiosemicarbazone based ligands. Comparison of Co-Npy, Co-Nimine, Co-Nazide and Co-Oenolate bond lengths (Å) in octahedral Co(III)N4O2–Co(III)N2O(N3)3 complexes with hydrazone and azide ligands.Hydrogen-bond parameters for complex 1.Intermolecular p×××p interaction parameters for complex 2. Hydrogen-bond parameters for complex 2.Crystal packing of 1 showing self-assembled complex cations within a layer parallel with the (001) lattice plane by means of intermolecular N–H×××N and N–H×××S hydrogen bonds and (b) Intermolecular p×××p interactions between thiazole rings.Crystal packing of 2 showing 2D assembly parallel with the (10-1) lattice plane generated by intermolecular p×××p interactions and C–H×××N hydrogen bonds.Cartesian coordinates of all DFT optimized structures
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Supplementary material for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"
UR  - https://hdl.handle.net/21.15107/rcub_cer_5112
ER  - 

@misc{
author = "Darmanović, Darinka and Radanović, Dušanka and Jevtović, Mima and Turel, Iztok and Pevec, Andrej and Milčić, Miloš and Gruden, Maja and Zlatar, Matija and Đorđević, Nataša G. and Anđelković, Katarina and Čobeljić, Božidar",
year = "2022",
abstract = "Selected bond lengths (Å) and angles (°) of complexes 1 and 2. Comparison of Co-Nthiazole, Co-Nimine and Co-Sthiolate bond lengths (Å) in octahedral Co(III)-N4S2 complexes with thiosemicarbazone based ligands. Comparison of Co-Npy, Co-Nimine, Co-Nazide and Co-Oenolate bond lengths (Å) in octahedral Co(III)N4O2–Co(III)N2O(N3)3 complexes with hydrazone and azide ligands.Hydrogen-bond parameters for complex 1.Intermolecular p×××p interaction parameters for complex 2. Hydrogen-bond parameters for complex 2.Crystal packing of 1 showing self-assembled complex cations within a layer parallel with the (001) lattice plane by means of intermolecular N–H×××N and N–H×××S hydrogen bonds and (b) Intermolecular p×××p interactions between thiazole rings.Crystal packing of 2 showing 2D assembly parallel with the (10-1) lattice plane generated by intermolecular p×××p interactions and C–H×××N hydrogen bonds.Cartesian coordinates of all DFT optimized structures",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Supplementary material for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"",
url = "https://hdl.handle.net/21.15107/rcub_cer_5112"
}

Darmanović, D., Radanović, D., Jevtović, M., Turel, I., Pevec, A., Milčić, M., Gruden, M., Zlatar, M., Đorđević, N. G., Anđelković, K.,& Čobeljić, B.. (2022). Supplementary material for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation". in Journal of Molecular Structure
Elsevier..
https://hdl.handle.net/21.15107/rcub_cer_5112

Darmanović D, Radanović D, Jevtović M, Turel I, Pevec A, Milčić M, Gruden M, Zlatar M, Đorđević NG, Anđelković K, Čobeljić B. Supplementary material for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation". in Journal of Molecular Structure. 2022;.
https://hdl.handle.net/21.15107/rcub_cer_5112 .

Darmanović, Darinka, Radanović, Dušanka, Jevtović, Mima, Turel, Iztok, Pevec, Andrej, Milčić, Miloš, Gruden, Maja, Zlatar, Matija, Đorđević, Nataša G., Anđelković, Katarina, Čobeljić, Božidar, "Supplementary material for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"" in Journal of Molecular Structure (2022),
https://hdl.handle.net/21.15107/rcub_cer_5112 .

TY  - JOUR
AU  - Darmanović, Darinka
AU  - Radanović, Dušanka
AU  - Jevtović, Mima
AU  - Turel, Iztok
AU  - Pevec, Andrej
AU  - Milčić, Miloš
AU  - Gruden, Maja
AU  - Zlatar, Matija
AU  - Đorđević, Nataša G.
AU  - Anđelković, Katarina
AU  - Čobeljić, Božidar
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5113
AB  - Two Co(III) complexes with condensation product of thiosemicarbazide and 2-acetylthiazole (HL1 ligand, (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide) and the condensation product of 2-acetylpyridine and Girard's P reagent (HL2Cl ligand, (E)-1-(2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethyl)pyridin-1-ium chloride) have been synthesized and characterized based on the results of single-crystal X-ray diffraction, NMR and IR spectroscopy and elemental analysis. Cobalt(III) complex with HL1 ligand, [Co(L1)2]BF4⋅H2O (1), is bis octahedral complex in which two deprotonated ligand molecules coordinate in a mer arrangement through two NNS sets of donor atoms. In cobalt(III) complex with HL2Cl, [Co(L2)(N3)3] (2), the ligand is coordinated in deprotonated, formally neutral, form to Co(III) ion in tridentate fashion through NNO set of donor atoms, and the other three coordination sites of a monokis octahedron are occupied by meridionally coordinated azide anions. DFT calculations were performed to elucidate coordination preferences of these ligands toward Co(III) ion.
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation
VL  - 1266
SP  - 133509
DO  - 10.1016/j.molstruc.2022.133509
ER  - 

@article{
author = "Darmanović, Darinka and Radanović, Dušanka and Jevtović, Mima and Turel, Iztok and Pevec, Andrej and Milčić, Miloš and Gruden, Maja and Zlatar, Matija and Đorđević, Nataša G. and Anđelković, Katarina and Čobeljić, Božidar",
year = "2022",
abstract = "Two Co(III) complexes with condensation product of thiosemicarbazide and 2-acetylthiazole (HL1 ligand, (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide) and the condensation product of 2-acetylpyridine and Girard's P reagent (HL2Cl ligand, (E)-1-(2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethyl)pyridin-1-ium chloride) have been synthesized and characterized based on the results of single-crystal X-ray diffraction, NMR and IR spectroscopy and elemental analysis. Cobalt(III) complex with HL1 ligand, [Co(L1)2]BF4⋅H2O (1), is bis octahedral complex in which two deprotonated ligand molecules coordinate in a mer arrangement through two NNS sets of donor atoms. In cobalt(III) complex with HL2Cl, [Co(L2)(N3)3] (2), the ligand is coordinated in deprotonated, formally neutral, form to Co(III) ion in tridentate fashion through NNO set of donor atoms, and the other three coordination sites of a monokis octahedron are occupied by meridionally coordinated azide anions. DFT calculations were performed to elucidate coordination preferences of these ligands toward Co(III) ion.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation",
volume = "1266",
pages = "133509",
doi = "10.1016/j.molstruc.2022.133509"
}

Darmanović, D., Radanović, D., Jevtović, M., Turel, I., Pevec, A., Milčić, M., Gruden, M., Zlatar, M., Đorđević, N. G., Anđelković, K.,& Čobeljić, B.. (2022). Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation. in Journal of Molecular Structure
Elsevier., 1266, 133509.
https://doi.org/10.1016/j.molstruc.2022.133509

Darmanović D, Radanović D, Jevtović M, Turel I, Pevec A, Milčić M, Gruden M, Zlatar M, Đorđević NG, Anđelković K, Čobeljić B. Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation. in Journal of Molecular Structure. 2022;1266:133509.
doi:10.1016/j.molstruc.2022.133509 .

Darmanović, Darinka, Radanović, Dušanka, Jevtović, Mima, Turel, Iztok, Pevec, Andrej, Milčić, Miloš, Gruden, Maja, Zlatar, Matija, Đorđević, Nataša G., Anđelković, Katarina, Čobeljić, Božidar, "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation" in Journal of Molecular Structure, 1266 (2022):133509,
https://doi.org/10.1016/j.molstruc.2022.133509 . .

TY  - JOUR
AU  - Darmanović, Darinka
AU  - Shcherbakov, Igor N.
AU  - Duboc, Carole
AU  - Spasojević, Vojislav
AU  - Hanžel, Darko
AU  - Anđelković, Katarina
AU  - Radanović, Dušanka
AU  - Turel, Iztok
AU  - Milenković, Milica R.
AU  - Gruden, Maja
AU  - Čobeljić, Božidar
AU  - Zlatar, Matija
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3269
AB  - Magnetic anisotropy in pentagonal bipyramidal complexes of Co(II) (1 and 2), Fe(III) (3 and 4), and Ni(II) (5) with a 2,2′-[2,6-pyridinediylbis(ethylidyne-1-hydrazinyl-2-ylidene)]bis[N,N,N-trimethyl-2-oxoethanaminium] equatorial ligand and isothiocyanato axial ligands has been investigated by magnetic susceptibility measurements, powder X-band electron paramagnetic resonance (EPR) spectroscopy, Mössbauer spectroscopy, ab initio, and ligand-field density functional theory (LFDFT) calculations. The studied complexes display three distinct types of magnetic anisotropy. Co(II) complexes (1 and 2) show an easy plane anisotropy with large and positive D values and negligible rhombicity. The Ni(II) complex (5) has uniaxial magnetic anisotropy with a negative D value. Fe(III) complexes (3 and 4) have small zero-field splitting (ZFS) parameters. Theoretical modeling is used to rationalize the magnetic anisotropy in these systems and to identify the most important excited states that are responsible for the zero-field splitting. These excitations are a consequence of the electronic structure of the central metal ion in ideal pentagonal bipyramidal coordination.
PB  - American Chemical Society (ACS)
T2  - The Journal of Physical Chemistry C
T1  - Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone
VL  - 123
IS  - 51
SP  - 31142
EP  - 31155
DO  - 10.1021/acs.jpcc.9b08066
ER  - 

@article{
author = "Darmanović, Darinka and Shcherbakov, Igor N. and Duboc, Carole and Spasojević, Vojislav and Hanžel, Darko and Anđelković, Katarina and Radanović, Dušanka and Turel, Iztok and Milenković, Milica R. and Gruden, Maja and Čobeljić, Božidar and Zlatar, Matija",
year = "2019",
abstract = "Magnetic anisotropy in pentagonal bipyramidal complexes of Co(II) (1 and 2), Fe(III) (3 and 4), and Ni(II) (5) with a 2,2′-[2,6-pyridinediylbis(ethylidyne-1-hydrazinyl-2-ylidene)]bis[N,N,N-trimethyl-2-oxoethanaminium] equatorial ligand and isothiocyanato axial ligands has been investigated by magnetic susceptibility measurements, powder X-band electron paramagnetic resonance (EPR) spectroscopy, Mössbauer spectroscopy, ab initio, and ligand-field density functional theory (LFDFT) calculations. The studied complexes display three distinct types of magnetic anisotropy. Co(II) complexes (1 and 2) show an easy plane anisotropy with large and positive D values and negligible rhombicity. The Ni(II) complex (5) has uniaxial magnetic anisotropy with a negative D value. Fe(III) complexes (3 and 4) have small zero-field splitting (ZFS) parameters. Theoretical modeling is used to rationalize the magnetic anisotropy in these systems and to identify the most important excited states that are responsible for the zero-field splitting. These excitations are a consequence of the electronic structure of the central metal ion in ideal pentagonal bipyramidal coordination.",
publisher = "American Chemical Society (ACS)",
journal = "The Journal of Physical Chemistry C",
title = "Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone",
volume = "123",
number = "51",
pages = "31142-31155",
doi = "10.1021/acs.jpcc.9b08066"
}

Darmanović, D., Shcherbakov, I. N., Duboc, C., Spasojević, V., Hanžel, D., Anđelković, K., Radanović, D., Turel, I., Milenković, M. R., Gruden, M., Čobeljić, B.,& Zlatar, M.. (2019). Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone. in The Journal of Physical Chemistry C
American Chemical Society (ACS)., 123(51), 31142-31155.
https://doi.org/10.1021/acs.jpcc.9b08066

Darmanović D, Shcherbakov IN, Duboc C, Spasojević V, Hanžel D, Anđelković K, Radanović D, Turel I, Milenković MR, Gruden M, Čobeljić B, Zlatar M. Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone. in The Journal of Physical Chemistry C. 2019;123(51):31142-31155.
doi:10.1021/acs.jpcc.9b08066 .

Darmanović, Darinka, Shcherbakov, Igor N., Duboc, Carole, Spasojević, Vojislav, Hanžel, Darko, Anđelković, Katarina, Radanović, Dušanka, Turel, Iztok, Milenković, Milica R., Gruden, Maja, Čobeljić, Božidar, Zlatar, Matija, "Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone" in The Journal of Physical Chemistry C, 123, no. 51 (2019):31142-31155,
https://doi.org/10.1021/acs.jpcc.9b08066 . .

TY  - JOUR
AU  - Darmanović, Darinka
AU  - Shcherbakov, Igor N.
AU  - Duboc, Carole
AU  - Spasojević, Vojislav
AU  - Hanžel, Darko
AU  - Anđelković, Katarina
AU  - Radanović, Dušanka
AU  - Turel, Iztok
AU  - Milenković, Milica R.
AU  - Gruden, Maja
AU  - Čobeljić, Božidar
AU  - Zlatar, Matija
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3314
AB  - Magnetic anisotropy in pentagonal bipyramidal complexes of Co(II) (1 and 2), Fe(III) (3 and 4), and Ni(II) (5) with a 2,2′-[2,6-pyridinediylbis(ethylidyne-1-hydrazinyl-2-ylidene)]bis[N,N,N-trimethyl-2-oxoethanaminium] equatorial ligand and isothiocyanato axial ligands has been investigated by magnetic susceptibility measurements, powder X-band electron paramagnetic resonance (EPR) spectroscopy, Mössbauer spectroscopy, ab initio, and ligand-field density functional theory (LFDFT) calculations. The studied complexes display three distinct types of magnetic anisotropy. Co(II) complexes (1 and 2) show an easy plane anisotropy with large and positive D values and negligible rhombicity. The Ni(II) complex (5) has uniaxial magnetic anisotropy with a negative D value. Fe(III) complexes (3 and 4) have small zero-field splitting (ZFS) parameters. Theoretical modeling is used to rationalize the magnetic anisotropy in these systems and to identify the most important excited states that are responsible for the zero-field splitting. These excitations are a consequence of the electronic structure of the central metal ion in ideal pentagonal bipyramidal coordination.
PB  - American Chemical Society (ACS)
T2  - The Journal of Physical Chemistry C
T1  - Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone
VL  - 123
IS  - 51
SP  - 31142
EP  - 31155
DO  - 10.1021/acs.jpcc.9b08066
ER  - 

@article{
author = "Darmanović, Darinka and Shcherbakov, Igor N. and Duboc, Carole and Spasojević, Vojislav and Hanžel, Darko and Anđelković, Katarina and Radanović, Dušanka and Turel, Iztok and Milenković, Milica R. and Gruden, Maja and Čobeljić, Božidar and Zlatar, Matija",
year = "2019",
abstract = "Magnetic anisotropy in pentagonal bipyramidal complexes of Co(II) (1 and 2), Fe(III) (3 and 4), and Ni(II) (5) with a 2,2′-[2,6-pyridinediylbis(ethylidyne-1-hydrazinyl-2-ylidene)]bis[N,N,N-trimethyl-2-oxoethanaminium] equatorial ligand and isothiocyanato axial ligands has been investigated by magnetic susceptibility measurements, powder X-band electron paramagnetic resonance (EPR) spectroscopy, Mössbauer spectroscopy, ab initio, and ligand-field density functional theory (LFDFT) calculations. The studied complexes display three distinct types of magnetic anisotropy. Co(II) complexes (1 and 2) show an easy plane anisotropy with large and positive D values and negligible rhombicity. The Ni(II) complex (5) has uniaxial magnetic anisotropy with a negative D value. Fe(III) complexes (3 and 4) have small zero-field splitting (ZFS) parameters. Theoretical modeling is used to rationalize the magnetic anisotropy in these systems and to identify the most important excited states that are responsible for the zero-field splitting. These excitations are a consequence of the electronic structure of the central metal ion in ideal pentagonal bipyramidal coordination.",
publisher = "American Chemical Society (ACS)",
journal = "The Journal of Physical Chemistry C",
title = "Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone",
volume = "123",
number = "51",
pages = "31142-31155",
doi = "10.1021/acs.jpcc.9b08066"
}

Darmanović, D., Shcherbakov, I. N., Duboc, C., Spasojević, V., Hanžel, D., Anđelković, K., Radanović, D., Turel, I., Milenković, M. R., Gruden, M., Čobeljić, B.,& Zlatar, M.. (2019). Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone. in The Journal of Physical Chemistry C
American Chemical Society (ACS)., 123(51), 31142-31155.
https://doi.org/10.1021/acs.jpcc.9b08066

Darmanović D, Shcherbakov IN, Duboc C, Spasojević V, Hanžel D, Anđelković K, Radanović D, Turel I, Milenković MR, Gruden M, Čobeljić B, Zlatar M. Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone. in The Journal of Physical Chemistry C. 2019;123(51):31142-31155.
doi:10.1021/acs.jpcc.9b08066 .

Darmanović, Darinka, Shcherbakov, Igor N., Duboc, Carole, Spasojević, Vojislav, Hanžel, Darko, Anđelković, Katarina, Radanović, Dušanka, Turel, Iztok, Milenković, Milica R., Gruden, Maja, Čobeljić, Božidar, Zlatar, Matija, "Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone" in The Journal of Physical Chemistry C, 123, no. 51 (2019):31142-31155,
https://doi.org/10.1021/acs.jpcc.9b08066 . .

TY  - DATA
AU  - Darmanović, Darinka
AU  - Shcherbakov, Igor N.
AU  - Duboc, Carole
AU  - Spasojević, Vojislav
AU  - Hanžel, Darko
AU  - Anđelković, Katarina
AU  - Radanović, Dušanka
AU  - Turel, Iztok
AU  - Milenković, Milica R.
AU  - Gruden, Maja
AU  - Čobeljić, Božidar
AU  - Zlatar, Matija
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4438
AB  - Comparison of the EPR spectra of 1 and 2 (Figure S1); additional Mössbauer spectra (Figures S2–S5); Kohn–Sham molecular orbitals with dominant metal d character (Figures S6–S8); calculated principal components of the g-tensor (Table S1); calculated J values (Table S2); transition energies and contributions of the excited states to D and E (Tables S3–S6); d-orbital splitting according to AI-LFT (Table S7); composition of the multideterminant wave function of the ground and selected excited states (Table S8).
PB  - American Chemical Society (ACS)
T2  - The Journal of Physical Chemistry C
T1  - Supporting Information for: "Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone"
DO  - 10.1021/acs.jpcc.9b08066.s001
ER  - 

@misc{
author = "Darmanović, Darinka and Shcherbakov, Igor N. and Duboc, Carole and Spasojević, Vojislav and Hanžel, Darko and Anđelković, Katarina and Radanović, Dušanka and Turel, Iztok and Milenković, Milica R. and Gruden, Maja and Čobeljić, Božidar and Zlatar, Matija",
year = "2019",
abstract = "Comparison of the EPR spectra of 1 and 2 (Figure S1); additional Mössbauer spectra (Figures S2–S5); Kohn–Sham molecular orbitals with dominant metal d character (Figures S6–S8); calculated principal components of the g-tensor (Table S1); calculated J values (Table S2); transition energies and contributions of the excited states to D and E (Tables S3–S6); d-orbital splitting according to AI-LFT (Table S7); composition of the multideterminant wave function of the ground and selected excited states (Table S8).",
publisher = "American Chemical Society (ACS)",
journal = "The Journal of Physical Chemistry C",
title = "Supporting Information for: "Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone"",
doi = "10.1021/acs.jpcc.9b08066.s001"
}

Darmanović, D., Shcherbakov, I. N., Duboc, C., Spasojević, V., Hanžel, D., Anđelković, K., Radanović, D., Turel, I., Milenković, M. R., Gruden, M., Čobeljić, B.,& Zlatar, M.. (2019). Supporting Information for: "Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone". in The Journal of Physical Chemistry C
American Chemical Society (ACS)..
https://doi.org/10.1021/acs.jpcc.9b08066.s001

Darmanović D, Shcherbakov IN, Duboc C, Spasojević V, Hanžel D, Anđelković K, Radanović D, Turel I, Milenković MR, Gruden M, Čobeljić B, Zlatar M. Supporting Information for: "Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone". in The Journal of Physical Chemistry C. 2019;.
doi:10.1021/acs.jpcc.9b08066.s001 .

Darmanović, Darinka, Shcherbakov, Igor N., Duboc, Carole, Spasojević, Vojislav, Hanžel, Darko, Anđelković, Katarina, Radanović, Dušanka, Turel, Iztok, Milenković, Milica R., Gruden, Maja, Čobeljić, Božidar, Zlatar, Matija, "Supporting Information for: "Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone"" in The Journal of Physical Chemistry C (2019),
https://doi.org/10.1021/acs.jpcc.9b08066.s001 . .