TY  - JOUR
AU  - Jevtović, Mima
AU  - Pevec, Andrej
AU  - Turel, Iztok
AU  - Radanović, Dušanka
AU  - Milčić, Miloš K.
AU  - Gruden, Maja
AU  - Zlatar, Matija
AU  - Mitić, Dragana
AU  - Anđelković, Katarina K.
AU  - Čobeljić, Božidar
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6381
AB  - In this paper, we report the  synthesis, characterization, and X-ray structure analysis of one octahedral Ni(II) complex,  [Ni(HL1 )2](BF4)2*H2O, formed by coordination of two ligands with NNS donor atom sets (HL1 ligand, (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide), and Ni(III) complex,  [Ni(L2 )(N3)3], formed by coordination of one hydrazone ligand coordinated through NNO donor  set and three azide anions (HL2Cl ligand, (E)−1-(2-oxo-2-(2-(1-(pyridin-2- yl)ethylidene)hydrazinyl)ethyl)pyridin-1-ium chloride), complemented by DFT calculations. To the best of our knowledge this is the first Ni(III) complex obtained under ambient  conditions.
PB  - Elsevier
T2  - Inorganic Chemistry Communications
T1  - Nickel(II) and nickel(III) Thiosemicarbazone and Hydrazone Complexes: An Unexpected Journey
VL  - 158
SP  - 111582
DO  - 10.1016/j.inoche.2023.111582
ER  - 

@article{
author = "Jevtović, Mima and Pevec, Andrej and Turel, Iztok and Radanović, Dušanka and Milčić, Miloš K. and Gruden, Maja and Zlatar, Matija and Mitić, Dragana and Anđelković, Katarina K. and Čobeljić, Božidar",
year = "2023",
abstract = "In this paper, we report the  synthesis, characterization, and X-ray structure analysis of one octahedral Ni(II) complex,  [Ni(HL1 )2](BF4)2*H2O, formed by coordination of two ligands with NNS donor atom sets (HL1 ligand, (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide), and Ni(III) complex,  [Ni(L2 )(N3)3], formed by coordination of one hydrazone ligand coordinated through NNO donor  set and three azide anions (HL2Cl ligand, (E)−1-(2-oxo-2-(2-(1-(pyridin-2- yl)ethylidene)hydrazinyl)ethyl)pyridin-1-ium chloride), complemented by DFT calculations. To the best of our knowledge this is the first Ni(III) complex obtained under ambient  conditions.",
publisher = "Elsevier",
journal = "Inorganic Chemistry Communications",
title = "Nickel(II) and nickel(III) Thiosemicarbazone and Hydrazone Complexes: An Unexpected Journey",
volume = "158",
pages = "111582",
doi = "10.1016/j.inoche.2023.111582"
}

Jevtović, M., Pevec, A., Turel, I., Radanović, D., Milčić, M. K., Gruden, M., Zlatar, M., Mitić, D., Anđelković, K. K.,& Čobeljić, B.. (2023). Nickel(II) and nickel(III) Thiosemicarbazone and Hydrazone Complexes: An Unexpected Journey. in Inorganic Chemistry Communications
Elsevier., 158, 111582.
https://doi.org/10.1016/j.inoche.2023.111582

Jevtović M, Pevec A, Turel I, Radanović D, Milčić MK, Gruden M, Zlatar M, Mitić D, Anđelković KK, Čobeljić B. Nickel(II) and nickel(III) Thiosemicarbazone and Hydrazone Complexes: An Unexpected Journey. in Inorganic Chemistry Communications. 2023;158:111582.
doi:10.1016/j.inoche.2023.111582 .

Jevtović, Mima, Pevec, Andrej, Turel, Iztok, Radanović, Dušanka, Milčić, Miloš K., Gruden, Maja, Zlatar, Matija, Mitić, Dragana, Anđelković, Katarina K., Čobeljić, Božidar, "Nickel(II) and nickel(III) Thiosemicarbazone and Hydrazone Complexes: An Unexpected Journey" in Inorganic Chemistry Communications, 158 (2023):111582,
https://doi.org/10.1016/j.inoche.2023.111582 . .

TY  - JOUR
AU  - Adejumo, Temiloluwa T.
AU  - Danopoulou, Marianna
AU  - Zorba, Leandros P.
AU  - Pevec, Andrej
AU  - Zlatar, Matija
AU  - Radanović, Dušanka D.
AU  - Savić, Milica
AU  - Gruden, Maja
AU  - Anđelković, Katarina K.
AU  - Turel, Iztok
AU  - Čobeljić, Božidar
AU  - Vougioukalakis, Georgios C.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6366
AB  - Two new Zn(II) complexes bearing tridentate hydrazone-based ligands with NNO or NNS donor atoms were synthesised and characterised by elemental analysis, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies, and single crystal X-ray diffraction methods. These complexes, together with four previously synthesised analogues, having hydrazone ligands with a NNO donor set of atoms, were successfully employed as catalysts in the ketone-amine-alkyne (KA2) coupling reaction, furnishing tetrasubstituted propargylamines, compounds with unique applications in organic chemistry. DFT calculations at the CAM-B3LYP/TZP level of theory were performed to elucidate the electronic structure of the investigated Zn(II) complexes, excellently correlating the structure of the complexes to their catalytic reactivity.
PB  - Wiley
T2  - European Journal of Inorganic Chemistry
T1  - Correlating Structure and KA2 Catalytic Activity of ZnII Hydrazone Complexes
VL  - 26
IS  - 33
SP  - e202300193
DO  - 10.1002/ejic.202300193
ER  - 

@article{
author = "Adejumo, Temiloluwa T. and Danopoulou, Marianna and Zorba, Leandros P. and Pevec, Andrej and Zlatar, Matija and Radanović, Dušanka D. and Savić, Milica and Gruden, Maja and Anđelković, Katarina K. and Turel, Iztok and Čobeljić, Božidar and Vougioukalakis, Georgios C.",
year = "2023",
abstract = "Two new Zn(II) complexes bearing tridentate hydrazone-based ligands with NNO or NNS donor atoms were synthesised and characterised by elemental analysis, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies, and single crystal X-ray diffraction methods. These complexes, together with four previously synthesised analogues, having hydrazone ligands with a NNO donor set of atoms, were successfully employed as catalysts in the ketone-amine-alkyne (KA2) coupling reaction, furnishing tetrasubstituted propargylamines, compounds with unique applications in organic chemistry. DFT calculations at the CAM-B3LYP/TZP level of theory were performed to elucidate the electronic structure of the investigated Zn(II) complexes, excellently correlating the structure of the complexes to their catalytic reactivity.",
publisher = "Wiley",
journal = "European Journal of Inorganic Chemistry",
title = "Correlating Structure and KA2 Catalytic Activity of ZnII Hydrazone Complexes",
volume = "26",
number = "33",
pages = "e202300193",
doi = "10.1002/ejic.202300193"
}

Adejumo, T. T., Danopoulou, M., Zorba, L. P., Pevec, A., Zlatar, M., Radanović, D. D., Savić, M., Gruden, M., Anđelković, K. K., Turel, I., Čobeljić, B.,& Vougioukalakis, G. C.. (2023). Correlating Structure and KA2 Catalytic Activity of ZnII Hydrazone Complexes. in European Journal of Inorganic Chemistry
Wiley., 26(33), e202300193.
https://doi.org/10.1002/ejic.202300193

Adejumo TT, Danopoulou M, Zorba LP, Pevec A, Zlatar M, Radanović DD, Savić M, Gruden M, Anđelković KK, Turel I, Čobeljić B, Vougioukalakis GC. Correlating Structure and KA2 Catalytic Activity of ZnII Hydrazone Complexes. in European Journal of Inorganic Chemistry. 2023;26(33):e202300193.
doi:10.1002/ejic.202300193 .

Adejumo, Temiloluwa T., Danopoulou, Marianna, Zorba, Leandros P., Pevec, Andrej, Zlatar, Matija, Radanović, Dušanka D., Savić, Milica, Gruden, Maja, Anđelković, Katarina K., Turel, Iztok, Čobeljić, Božidar, Vougioukalakis, Georgios C., "Correlating Structure and KA2 Catalytic Activity of ZnII Hydrazone Complexes" in European Journal of Inorganic Chemistry, 26, no. 33 (2023):e202300193,
https://doi.org/10.1002/ejic.202300193 . .

TY  - JOUR
AU  - Stojičkov, Marko
AU  - Zlatar, Matija
AU  - Mazzeo, Paolo Pio
AU  - Bacchi, Alessia
AU  - Radanović, Dušanka D.
AU  - Stevanović, Nevena
AU  - Jevtović, Mima
AU  - Novaković, Irena T.
AU  - Anđelković, Katarina K.
AU  - Sladić, Dušan
AU  - Čobeljić, Božidar
AU  - Gruden, Maja
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6199
AB  - Fe(III) and Mn(II) complexes with condensation product of thiosemicarbazide and 2-acetylthiazole (HL1, (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide) have been synthesized and characterized by single-crystal X-ray diffraction, IR spectroscopy, and elemental analysis. In both complexes, the thiosemicarbazone ligand is coordinated in deprotonated form through the NNS donor set of atoms. However, while Fe(III) complex is in the doublet ground state with distorted octahedral geometry, the coordination environment around Mn(II) is distorted trigonal-prismatic, and the sextet state is found to be the ground state. DFT calculations were performed to rationalize spin state preferences, and continuous shape measure describes the deviation from ideal six-coordinated polyhedral geometries in the ground and excited states. Antimicrobial activity (against a panel of Gram-negative and Gram-positive bacteria, two yeast, and one fungal strain), brine shrimp assay, and DPPH radical scavenging activity of both complexes were evaluated, and these results relate to the electronic structure of the complexes.
PB  - Elsevier
T2  - Polyhedron
T1  - The interplay between spin states, geometries and biological activity of Fe(III) and Mn(II) complexes with thiosemicarbazone
VL  - 237
SP  - 116389
DO  - 10.1016/j.poly.2023.116389
ER  - 

@article{
author = "Stojičkov, Marko and Zlatar, Matija and Mazzeo, Paolo Pio and Bacchi, Alessia and Radanović, Dušanka D. and Stevanović, Nevena and Jevtović, Mima and Novaković, Irena T. and Anđelković, Katarina K. and Sladić, Dušan and Čobeljić, Božidar and Gruden, Maja",
year = "2023",
abstract = "Fe(III) and Mn(II) complexes with condensation product of thiosemicarbazide and 2-acetylthiazole (HL1, (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide) have been synthesized and characterized by single-crystal X-ray diffraction, IR spectroscopy, and elemental analysis. In both complexes, the thiosemicarbazone ligand is coordinated in deprotonated form through the NNS donor set of atoms. However, while Fe(III) complex is in the doublet ground state with distorted octahedral geometry, the coordination environment around Mn(II) is distorted trigonal-prismatic, and the sextet state is found to be the ground state. DFT calculations were performed to rationalize spin state preferences, and continuous shape measure describes the deviation from ideal six-coordinated polyhedral geometries in the ground and excited states. Antimicrobial activity (against a panel of Gram-negative and Gram-positive bacteria, two yeast, and one fungal strain), brine shrimp assay, and DPPH radical scavenging activity of both complexes were evaluated, and these results relate to the electronic structure of the complexes.",
publisher = "Elsevier",
journal = "Polyhedron",
title = "The interplay between spin states, geometries and biological activity of Fe(III) and Mn(II) complexes with thiosemicarbazone",
volume = "237",
pages = "116389",
doi = "10.1016/j.poly.2023.116389"
}

Stojičkov, M., Zlatar, M., Mazzeo, P. P., Bacchi, A., Radanović, D. D., Stevanović, N., Jevtović, M., Novaković, I. T., Anđelković, K. K., Sladić, D., Čobeljić, B.,& Gruden, M.. (2023). The interplay between spin states, geometries and biological activity of Fe(III) and Mn(II) complexes with thiosemicarbazone. in Polyhedron
Elsevier., 237, 116389.
https://doi.org/10.1016/j.poly.2023.116389

Stojičkov M, Zlatar M, Mazzeo PP, Bacchi A, Radanović DD, Stevanović N, Jevtović M, Novaković IT, Anđelković KK, Sladić D, Čobeljić B, Gruden M. The interplay between spin states, geometries and biological activity of Fe(III) and Mn(II) complexes with thiosemicarbazone. in Polyhedron. 2023;237:116389.
doi:10.1016/j.poly.2023.116389 .

Stojičkov, Marko, Zlatar, Matija, Mazzeo, Paolo Pio, Bacchi, Alessia, Radanović, Dušanka D., Stevanović, Nevena, Jevtović, Mima, Novaković, Irena T., Anđelković, Katarina K., Sladić, Dušan, Čobeljić, Božidar, Gruden, Maja, "The interplay between spin states, geometries and biological activity of Fe(III) and Mn(II) complexes with thiosemicarbazone" in Polyhedron, 237 (2023):116389,
https://doi.org/10.1016/j.poly.2023.116389 . .

TY  - JOUR
AU  - Stevanović, Nevena
AU  - Zlatar, Matija
AU  - Novaković, Irena T.
AU  - Pevec, Andrej
AU  - Radanović, Dušanka D.
AU  - Matić, Ivana Z.
AU  - Đorđić Crnogorac, Marija
AU  - Stanojković, Tatjana
AU  - Vujčić, Miroslava
AU  - Gruden, Maja
AU  - Sladić, Dušan
AU  - Anđelković, Katarina K.
AU  - Turel, Iztok
AU  - Čobeljić, Božidar
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4857
AB  - In this paper, Cu(II), Mn(II) and Zn(II) complexes with N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium chloride (HL1Cl) were synthesized and characterized by single-crystal X-ray diffraction, IR spectroscopy, elemental analysis and DFT calculations. In all three complexes, a ligand (L1) is coordinated in a deprotonated formally neutral zwitterionic form via NNO donor set atoms. Cu(II) and Zn(II) form mononuclear penta-coordinated complexes [CuL1(N3)(CH3OH)]BF4 and [ZnL1(N3)2], respectively, while Mn(II) forms a binuclear [Mn2L12(μ-1,1-N3)2(N3)2]·2CH3OH complex, with unusual distorted trigonal-prismatic geometry around the metal centers. The antimicrobial activity of these complexes was tested against a panel of Gram-negative and Gram-positive bacteria, two yeasts and one fungal strain. The binuclear Mn(II) complex showed antifungal activity of similar intensity to amphotericin B. Based on the results of the brine shrimp test and DPPH radical scavenging activity, the most active Cu(II) and Mn(II) complexes were selected for evaluation of cytotoxic activity against five malignant cancer cell lines (HeLa, A375, MCF7, PC-3 and A549) and one normal cell line HaCaT. Both complexes showed significant activity. It should be pointed out that the activity of the Mn(II) complex against the MCF7 breast cancer cell line is only slightly weaker than that of cisplatin, but with selectivity to the tumor cell line in comparison to normal HaCaT cells, which is non-existent in the case of cisplatin.
PB  - Royal Society of Chemistry (RSC)
T2  - Dalton Transactions
T1  - Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity
VL  - 51
IS  - 1
SP  - 185
EP  - 196
DO  - 10.1039/D1DT03169D
ER  - 

@article{
author = "Stevanović, Nevena and Zlatar, Matija and Novaković, Irena T. and Pevec, Andrej and Radanović, Dušanka D. and Matić, Ivana Z. and Đorđić Crnogorac, Marija and Stanojković, Tatjana and Vujčić, Miroslava and Gruden, Maja and Sladić, Dušan and Anđelković, Katarina K. and Turel, Iztok and Čobeljić, Božidar",
year = "2022",
abstract = "In this paper, Cu(II), Mn(II) and Zn(II) complexes with N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium chloride (HL1Cl) were synthesized and characterized by single-crystal X-ray diffraction, IR spectroscopy, elemental analysis and DFT calculations. In all three complexes, a ligand (L1) is coordinated in a deprotonated formally neutral zwitterionic form via NNO donor set atoms. Cu(II) and Zn(II) form mononuclear penta-coordinated complexes [CuL1(N3)(CH3OH)]BF4 and [ZnL1(N3)2], respectively, while Mn(II) forms a binuclear [Mn2L12(μ-1,1-N3)2(N3)2]·2CH3OH complex, with unusual distorted trigonal-prismatic geometry around the metal centers. The antimicrobial activity of these complexes was tested against a panel of Gram-negative and Gram-positive bacteria, two yeasts and one fungal strain. The binuclear Mn(II) complex showed antifungal activity of similar intensity to amphotericin B. Based on the results of the brine shrimp test and DPPH radical scavenging activity, the most active Cu(II) and Mn(II) complexes were selected for evaluation of cytotoxic activity against five malignant cancer cell lines (HeLa, A375, MCF7, PC-3 and A549) and one normal cell line HaCaT. Both complexes showed significant activity. It should be pointed out that the activity of the Mn(II) complex against the MCF7 breast cancer cell line is only slightly weaker than that of cisplatin, but with selectivity to the tumor cell line in comparison to normal HaCaT cells, which is non-existent in the case of cisplatin.",
publisher = "Royal Society of Chemistry (RSC)",
journal = "Dalton Transactions",
title = "Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity",
volume = "51",
number = "1",
pages = "185-196",
doi = "10.1039/D1DT03169D"
}

Stevanović, N., Zlatar, M., Novaković, I. T., Pevec, A., Radanović, D. D., Matić, I. Z., Đorđić Crnogorac, M., Stanojković, T., Vujčić, M., Gruden, M., Sladić, D., Anđelković, K. K., Turel, I.,& Čobeljić, B.. (2022). Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity. in Dalton Transactions
Royal Society of Chemistry (RSC)., 51(1), 185-196.
https://doi.org/10.1039/D1DT03169D

Stevanović N, Zlatar M, Novaković IT, Pevec A, Radanović DD, Matić IZ, Đorđić Crnogorac M, Stanojković T, Vujčić M, Gruden M, Sladić D, Anđelković KK, Turel I, Čobeljić B. Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity. in Dalton Transactions. 2022;51(1):185-196.
doi:10.1039/D1DT03169D .

Stevanović, Nevena, Zlatar, Matija, Novaković, Irena T., Pevec, Andrej, Radanović, Dušanka D., Matić, Ivana Z., Đorđić Crnogorac, Marija, Stanojković, Tatjana, Vujčić, Miroslava, Gruden, Maja, Sladić, Dušan, Anđelković, Katarina K., Turel, Iztok, Čobeljić, Božidar, "Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity" in Dalton Transactions, 51, no. 1 (2022):185-196,
https://doi.org/10.1039/D1DT03169D . .

TY  - DATA
AU  - Stevanović, Nevena
AU  - Zlatar, Matija
AU  - Novaković, Irena T.
AU  - Pevec, Andrej
AU  - Radanović, Dušanka D.
AU  - Matić, Ivana Z.
AU  - Đorđić Crnogorac, Marija
AU  - Stanojković, Tatjana
AU  - Vujčić, Miroslava
AU  - Gruden, Maja
AU  - Sladić, Dušan
AU  - Anđelković, Katarina K.
AU  - Turel, Iztok
AU  - Čobeljić, Božidar
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4858
AB  - In this paper, Cu(II), Mn(II) and Zn(II) complexes with N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium chloride (HL1Cl) were synthesized and characterized by single-crystal X-ray diffraction, IR spectroscopy, elemental analysis and DFT calculations. In all three complexes, a ligand (L1) is coordinated in a deprotonated formally neutral zwitterionic form via NNO donor set atoms. Cu(II) and Zn(II) form mononuclear penta-coordinated complexes [CuL1(N3)(CH3OH)]BF4 and [ZnL1(N3)2], respectively, while Mn(II) forms a binuclear [Mn2L12(μ-1,1-N3)2(N3)2]·2CH3OH complex, with unusual distorted trigonal-prismatic geometry around the metal centers. The antimicrobial activity of these complexes was tested against a panel of Gram-negative and Gram-positive bacteria, two yeasts and one fungal strain. The binuclear Mn(II) complex showed antifungal activity of similar intensity to amphotericin B. Based on the results of the brine shrimp test and DPPH radical scavenging activity, the most active Cu(II) and Mn(II) complexes were selected for evaluation of cytotoxic activity against five malignant cancer cell lines (HeLa, A375, MCF7, PC-3 and A549) and one normal cell line HaCaT. Both complexes showed significant activity. It should be pointed out that the activity of the Mn(II) complex against the MCF7 breast cancer cell line is only slightly weaker than that of cisplatin, but with selectivity to the tumor cell line in comparison to normal HaCaT cells, which is non-existent in the case of cisplatin.
PB  - Royal Society of Chemistry (RSC)
T2  - Dalton Transactions
T1  - Supporting information for: "Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity"
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4858
ER  - 

@misc{
author = "Stevanović, Nevena and Zlatar, Matija and Novaković, Irena T. and Pevec, Andrej and Radanović, Dušanka D. and Matić, Ivana Z. and Đorđić Crnogorac, Marija and Stanojković, Tatjana and Vujčić, Miroslava and Gruden, Maja and Sladić, Dušan and Anđelković, Katarina K. and Turel, Iztok and Čobeljić, Božidar",
year = "2022",
abstract = "In this paper, Cu(II), Mn(II) and Zn(II) complexes with N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium chloride (HL1Cl) were synthesized and characterized by single-crystal X-ray diffraction, IR spectroscopy, elemental analysis and DFT calculations. In all three complexes, a ligand (L1) is coordinated in a deprotonated formally neutral zwitterionic form via NNO donor set atoms. Cu(II) and Zn(II) form mononuclear penta-coordinated complexes [CuL1(N3)(CH3OH)]BF4 and [ZnL1(N3)2], respectively, while Mn(II) forms a binuclear [Mn2L12(μ-1,1-N3)2(N3)2]·2CH3OH complex, with unusual distorted trigonal-prismatic geometry around the metal centers. The antimicrobial activity of these complexes was tested against a panel of Gram-negative and Gram-positive bacteria, two yeasts and one fungal strain. The binuclear Mn(II) complex showed antifungal activity of similar intensity to amphotericin B. Based on the results of the brine shrimp test and DPPH radical scavenging activity, the most active Cu(II) and Mn(II) complexes were selected for evaluation of cytotoxic activity against five malignant cancer cell lines (HeLa, A375, MCF7, PC-3 and A549) and one normal cell line HaCaT. Both complexes showed significant activity. It should be pointed out that the activity of the Mn(II) complex against the MCF7 breast cancer cell line is only slightly weaker than that of cisplatin, but with selectivity to the tumor cell line in comparison to normal HaCaT cells, which is non-existent in the case of cisplatin.",
publisher = "Royal Society of Chemistry (RSC)",
journal = "Dalton Transactions",
title = "Supporting information for: "Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity"",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4858"
}

Stevanović, N., Zlatar, M., Novaković, I. T., Pevec, A., Radanović, D. D., Matić, I. Z., Đorđić Crnogorac, M., Stanojković, T., Vujčić, M., Gruden, M., Sladić, D., Anđelković, K. K., Turel, I.,& Čobeljić, B.. (2022). Supporting information for: "Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity". in Dalton Transactions
Royal Society of Chemistry (RSC)..
https://hdl.handle.net/21.15107/rcub_cherry_4858

Stevanović N, Zlatar M, Novaković IT, Pevec A, Radanović DD, Matić IZ, Đorđić Crnogorac M, Stanojković T, Vujčić M, Gruden M, Sladić D, Anđelković KK, Turel I, Čobeljić B. Supporting information for: "Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity". in Dalton Transactions. 2022;.
https://hdl.handle.net/21.15107/rcub_cherry_4858 .

Stevanović, Nevena, Zlatar, Matija, Novaković, Irena T., Pevec, Andrej, Radanović, Dušanka D., Matić, Ivana Z., Đorđić Crnogorac, Marija, Stanojković, Tatjana, Vujčić, Miroslava, Gruden, Maja, Sladić, Dušan, Anđelković, Katarina K., Turel, Iztok, Čobeljić, Božidar, "Supporting information for: "Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity"" in Dalton Transactions (2022),
https://hdl.handle.net/21.15107/rcub_cherry_4858 .

TY  - JOUR
AU  - Nikolić, Andrea
AU  - Stanić, Jelena
AU  - Zlatar, Matija
AU  - Gruden, Maja
AU  - Anđelković, Boban D.
AU  - Selaković, Života
AU  - Ajdačić, Vladimir
AU  - Opsenica, Igor
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4358
AB  - The Pd-catalyzed N-arylation method for the synthesis of eighteen N,1-diaryl-1H-tetrazol-5-amine derivatives is reported. By running the reactions at 35 °C, compounds were isolated as single isomers since the undesired Dimroth rearrangement was completely suppressed. Furthermore, the Dimroth rearrangement of N,1-diaryl-1H-tetrazol-5-amines was rationalized by conducting comprehensive experiments and NMR analysis as well as density functional theory (DFT) calculations of thermodynamic stability of the compounds. It was established that the Dimroth rearrangement is thermodynamically controlled, and the equilibrium of the reaction is determined by the stability of the corresponding isomers. The mechanism was investigated by additional DFT calculations, and the opening of the tetrazole ring was shown to be the rate-determining step. By maneuvering Pd-catalyzed N-arylation and the subsequent Dimroth rearrangement, two more N,1-diaryl-1H-tetrazol-5-amine derivatives were acquired, which otherwise cannot be synthesized by employing the C–N cross-coupling reaction.
PB  - American Chemical Society (ACS)
T2  - The Journal of Organic Chemistry
T1  - Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines
VL  - 86
IS  - 6
SP  - 4794
EP  - 4803
DO  - 10.1021/acs.joc.1c00282
ER  - 

@article{
author = "Nikolić, Andrea and Stanić, Jelena and Zlatar, Matija and Gruden, Maja and Anđelković, Boban D. and Selaković, Života and Ajdačić, Vladimir and Opsenica, Igor",
year = "2021",
abstract = "The Pd-catalyzed N-arylation method for the synthesis of eighteen N,1-diaryl-1H-tetrazol-5-amine derivatives is reported. By running the reactions at 35 °C, compounds were isolated as single isomers since the undesired Dimroth rearrangement was completely suppressed. Furthermore, the Dimroth rearrangement of N,1-diaryl-1H-tetrazol-5-amines was rationalized by conducting comprehensive experiments and NMR analysis as well as density functional theory (DFT) calculations of thermodynamic stability of the compounds. It was established that the Dimroth rearrangement is thermodynamically controlled, and the equilibrium of the reaction is determined by the stability of the corresponding isomers. The mechanism was investigated by additional DFT calculations, and the opening of the tetrazole ring was shown to be the rate-determining step. By maneuvering Pd-catalyzed N-arylation and the subsequent Dimroth rearrangement, two more N,1-diaryl-1H-tetrazol-5-amine derivatives were acquired, which otherwise cannot be synthesized by employing the C–N cross-coupling reaction.",
publisher = "American Chemical Society (ACS)",
journal = "The Journal of Organic Chemistry",
title = "Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines",
volume = "86",
number = "6",
pages = "4794-4803",
doi = "10.1021/acs.joc.1c00282"
}

Nikolić, A., Stanić, J., Zlatar, M., Gruden, M., Anđelković, B. D., Selaković, Ž., Ajdačić, V.,& Opsenica, I.. (2021). Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines. in The Journal of Organic Chemistry
American Chemical Society (ACS)., 86(6), 4794-4803.
https://doi.org/10.1021/acs.joc.1c00282

Nikolić A, Stanić J, Zlatar M, Gruden M, Anđelković BD, Selaković Ž, Ajdačić V, Opsenica I. Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines. in The Journal of Organic Chemistry. 2021;86(6):4794-4803.
doi:10.1021/acs.joc.1c00282 .

Nikolić, Andrea, Stanić, Jelena, Zlatar, Matija, Gruden, Maja, Anđelković, Boban D., Selaković, Života, Ajdačić, Vladimir, Opsenica, Igor, "Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines" in The Journal of Organic Chemistry, 86, no. 6 (2021):4794-4803,
https://doi.org/10.1021/acs.joc.1c00282 . .

TY  - JOUR
AU  - Nikolić, Andrea
AU  - Stanić, Jelena
AU  - Zlatar, Matija
AU  - Gruden, Maja
AU  - Anđelković, Boban D.
AU  - Selaković, Života
AU  - Ajdačić, Vladimir
AU  - Opsenica, Igor
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4359
AB  - The Pd-catalyzed N-arylation method for the synthesis of eighteen N,1-diaryl-1H-tetrazol-5-amine derivatives is reported. By running the reactions at 35 °C, compounds were isolated as single isomers since the undesired Dimroth rearrangement was completely suppressed. Furthermore, the Dimroth rearrangement of N,1-diaryl-1H-tetrazol-5-amines was rationalized by conducting comprehensive experiments and NMR analysis as well as density functional theory (DFT) calculations of thermodynamic stability of the compounds. It was established that the Dimroth rearrangement is thermodynamically controlled, and the equilibrium of the reaction is determined by the stability of the corresponding isomers. The mechanism was investigated by additional DFT calculations, and the opening of the tetrazole ring was shown to be the rate-determining step. By maneuvering Pd-catalyzed N-arylation and the subsequent Dimroth rearrangement, two more N,1-diaryl-1H-tetrazol-5-amine derivatives were acquired, which otherwise cannot be synthesized by employing the C–N cross-coupling reaction.
PB  - American Chemical Society (ACS)
T2  - The Journal of Organic Chemistry
T1  - Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines
VL  - 86
IS  - 6
SP  - 4794
EP  - 4803
DO  - 10.1021/acs.joc.1c00282
ER  - 

@article{
author = "Nikolić, Andrea and Stanić, Jelena and Zlatar, Matija and Gruden, Maja and Anđelković, Boban D. and Selaković, Života and Ajdačić, Vladimir and Opsenica, Igor",
year = "2021",
abstract = "The Pd-catalyzed N-arylation method for the synthesis of eighteen N,1-diaryl-1H-tetrazol-5-amine derivatives is reported. By running the reactions at 35 °C, compounds were isolated as single isomers since the undesired Dimroth rearrangement was completely suppressed. Furthermore, the Dimroth rearrangement of N,1-diaryl-1H-tetrazol-5-amines was rationalized by conducting comprehensive experiments and NMR analysis as well as density functional theory (DFT) calculations of thermodynamic stability of the compounds. It was established that the Dimroth rearrangement is thermodynamically controlled, and the equilibrium of the reaction is determined by the stability of the corresponding isomers. The mechanism was investigated by additional DFT calculations, and the opening of the tetrazole ring was shown to be the rate-determining step. By maneuvering Pd-catalyzed N-arylation and the subsequent Dimroth rearrangement, two more N,1-diaryl-1H-tetrazol-5-amine derivatives were acquired, which otherwise cannot be synthesized by employing the C–N cross-coupling reaction.",
publisher = "American Chemical Society (ACS)",
journal = "The Journal of Organic Chemistry",
title = "Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines",
volume = "86",
number = "6",
pages = "4794-4803",
doi = "10.1021/acs.joc.1c00282"
}

Nikolić, A., Stanić, J., Zlatar, M., Gruden, M., Anđelković, B. D., Selaković, Ž., Ajdačić, V.,& Opsenica, I.. (2021). Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines. in The Journal of Organic Chemistry
American Chemical Society (ACS)., 86(6), 4794-4803.
https://doi.org/10.1021/acs.joc.1c00282

Nikolić A, Stanić J, Zlatar M, Gruden M, Anđelković BD, Selaković Ž, Ajdačić V, Opsenica I. Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines. in The Journal of Organic Chemistry. 2021;86(6):4794-4803.
doi:10.1021/acs.joc.1c00282 .

Nikolić, Andrea, Stanić, Jelena, Zlatar, Matija, Gruden, Maja, Anđelković, Boban D., Selaković, Života, Ajdačić, Vladimir, Opsenica, Igor, "Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines" in The Journal of Organic Chemistry, 86, no. 6 (2021):4794-4803,
https://doi.org/10.1021/acs.joc.1c00282 . .

TY  - DATA
AU  - Nikolić, Andrea
AU  - Stanić, Jelena
AU  - Zlatar, Matija
AU  - Gruden, Maja
AU  - Anđelković, Boban D.
AU  - Selaković, Života
AU  - Ajdačić, Vladimir
AU  - Opsenica, Igor
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4360
AB  - Copies of 1H and 13C NMR spectra for the synthesized compounds; Extended computational results, and total electronic energies, number of imaginary frequencies;  Cartesian coordinates of all structures.
PB  - American Chemical Society (ACS)
T2  - The Journal of Organic Chemistry
T1  - Supporting information for the article: Nikolić, A., Stanić, J., Zlatar, M., Gruden, M., Anđelković, B., Selaković, Ž., Ajdačić, V.,& Opsenica, I. (2021). Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines. The Journal of Organic Chemistry, American Chemical Society (ACS)., 86(6), 4794-4803. https://doi.org/10.1021/acs.joc.1c00282
DO  - 10.1021/acs.joc.1c00282.s001
ER  - 

@misc{
author = "Nikolić, Andrea and Stanić, Jelena and Zlatar, Matija and Gruden, Maja and Anđelković, Boban D. and Selaković, Života and Ajdačić, Vladimir and Opsenica, Igor",
year = "2021",
abstract = "Copies of 1H and 13C NMR spectra for the synthesized compounds; Extended computational results, and total electronic energies, number of imaginary frequencies;  Cartesian coordinates of all structures.",
publisher = "American Chemical Society (ACS)",
journal = "The Journal of Organic Chemistry",
title = "Supporting information for the article: Nikolić, A., Stanić, J., Zlatar, M., Gruden, M., Anđelković, B., Selaković, Ž., Ajdačić, V.,& Opsenica, I. (2021). Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines. The Journal of Organic Chemistry, American Chemical Society (ACS)., 86(6), 4794-4803. https://doi.org/10.1021/acs.joc.1c00282",
doi = "10.1021/acs.joc.1c00282.s001"
}

Nikolić, A., Stanić, J., Zlatar, M., Gruden, M., Anđelković, B. D., Selaković, Ž., Ajdačić, V.,& Opsenica, I.. (2021). Supporting information for the article: Nikolić, A., Stanić, J., Zlatar, M., Gruden, M., Anđelković, B., Selaković, Ž., Ajdačić, V.,& Opsenica, I. (2021). Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines. The Journal of Organic Chemistry, American Chemical Society (ACS)., 86(6), 4794-4803. https://doi.org/10.1021/acs.joc.1c00282. in The Journal of Organic Chemistry
American Chemical Society (ACS)..
https://doi.org/10.1021/acs.joc.1c00282.s001

Nikolić A, Stanić J, Zlatar M, Gruden M, Anđelković BD, Selaković Ž, Ajdačić V, Opsenica I. Supporting information for the article: Nikolić, A., Stanić, J., Zlatar, M., Gruden, M., Anđelković, B., Selaković, Ž., Ajdačić, V.,& Opsenica, I. (2021). Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines. The Journal of Organic Chemistry, American Chemical Society (ACS)., 86(6), 4794-4803. https://doi.org/10.1021/acs.joc.1c00282. in The Journal of Organic Chemistry. 2021;.
doi:10.1021/acs.joc.1c00282.s001 .

Nikolić, Andrea, Stanić, Jelena, Zlatar, Matija, Gruden, Maja, Anđelković, Boban D., Selaković, Života, Ajdačić, Vladimir, Opsenica, Igor, "Supporting information for the article: Nikolić, A., Stanić, J., Zlatar, M., Gruden, M., Anđelković, B., Selaković, Ž., Ajdačić, V.,& Opsenica, I. (2021). Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines. The Journal of Organic Chemistry, American Chemical Society (ACS)., 86(6), 4794-4803. https://doi.org/10.1021/acs.joc.1c00282" in The Journal of Organic Chemistry (2021),
https://doi.org/10.1021/acs.joc.1c00282.s001 . .

TY  - JOUR
AU  - Keškić, Tanja
AU  - Radanović, Dušanka D.
AU  - Pevec, Andrej
AU  - Turel, Iztok
AU  - Gruden, Maja
AU  - Anđelković, Katarina K.
AU  - Mitić, Dragana
AU  - Zlatar, Matija
AU  - Čobeljić, Božidar
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4290
AB  - Binuclear double end-on azido bridged Ni(II) complex (1) with composition [Ni2L2(μ-1,1-N3)2(N3)2]×6H2O, (L = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-amin) was synthesized and cha­racterized by single-crystal X-ray diffraction method. Ni(II) ions are hexaco­or­dinated with the tridentate heteroaromatic hydrazone-based ligand and three azido ligands (one terminal and two are end-on bridges). DFT calculations revealed that coupling between two Ni(II) centers is ferromagnetic in agreement with binuclear Ni(II) complexes with similar structures.
AB  - Синтетисан је и окарактерисан рендгенском структурном анализом бинуклеарни end-onазидом премошћени комплекс Ni(II) састава [Ni2L2(μ-1,1-N3)2(N3)2]x6H2O, (L = (E)-N,N,N--триметил-2-оксо-2-(2-(1-(пиридин-2-ил)етилиден)хидразинил)етан-1-амин). Јони Ni(II)су хексакоординовани преко тридентатног хетероароматичног хидразонског лиганда итри азидо лиганда (од којих је један терминални а два су end-on мосна). Прорачунифункционала густине су показали да између два Ni(II) центра постоји феромагнетнокупловање што је у сагласности са бинуклеарним комплексима Ni(II) сличних структура.
PB  - Belgrade : Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - Synthesis, X-ray structure and DFT calculation of magnetic properties of binuclear Ni(II) complex with tridentate hydrazone-based ligand
T1  - Синтеза, кристална структура и прорачуни функционала густине магнетних својстава бинуклеарног комплекса Ni(II) са тридентатним хидразонским лигандом
VL  - 85
IS  - 10
SP  - 1279
EP  - 1290
DO  - 10.2298/JSC200625038K
ER  - 

@article{
author = "Keškić, Tanja and Radanović, Dušanka D. and Pevec, Andrej and Turel, Iztok and Gruden, Maja and Anđelković, Katarina K. and Mitić, Dragana and Zlatar, Matija and Čobeljić, Božidar",
year = "2020",
abstract = "Binuclear double end-on azido bridged Ni(II) complex (1) with composition [Ni2L2(μ-1,1-N3)2(N3)2]×6H2O, (L = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-amin) was synthesized and cha­racterized by single-crystal X-ray diffraction method. Ni(II) ions are hexaco­or­dinated with the tridentate heteroaromatic hydrazone-based ligand and three azido ligands (one terminal and two are end-on bridges). DFT calculations revealed that coupling between two Ni(II) centers is ferromagnetic in agreement with binuclear Ni(II) complexes with similar structures., Синтетисан је и окарактерисан рендгенском структурном анализом бинуклеарни end-onазидом премошћени комплекс Ni(II) састава [Ni2L2(μ-1,1-N3)2(N3)2]x6H2O, (L = (E)-N,N,N--триметил-2-оксо-2-(2-(1-(пиридин-2-ил)етилиден)хидразинил)етан-1-амин). Јони Ni(II)су хексакоординовани преко тридентатног хетероароматичног хидразонског лиганда итри азидо лиганда (од којих је један терминални а два су end-on мосна). Прорачунифункционала густине су показали да између два Ni(II) центра постоји феромагнетнокупловање што је у сагласности са бинуклеарним комплексима Ni(II) сличних структура.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "Synthesis, X-ray structure and DFT calculation of magnetic properties of binuclear Ni(II) complex with tridentate hydrazone-based ligand, Синтеза, кристална структура и прорачуни функционала густине магнетних својстава бинуклеарног комплекса Ni(II) са тридентатним хидразонским лигандом",
volume = "85",
number = "10",
pages = "1279-1290",
doi = "10.2298/JSC200625038K"
}

Keškić, T., Radanović, D. D., Pevec, A., Turel, I., Gruden, M., Anđelković, K. K., Mitić, D., Zlatar, M.,& Čobeljić, B.. (2020). Synthesis, X-ray structure and DFT calculation of magnetic properties of binuclear Ni(II) complex with tridentate hydrazone-based ligand. in Journal of the Serbian Chemical Society
Belgrade : Serbian Chemical Society., 85(10), 1279-1290.
https://doi.org/10.2298/JSC200625038K

Keškić T, Radanović DD, Pevec A, Turel I, Gruden M, Anđelković KK, Mitić D, Zlatar M, Čobeljić B. Synthesis, X-ray structure and DFT calculation of magnetic properties of binuclear Ni(II) complex with tridentate hydrazone-based ligand. in Journal of the Serbian Chemical Society. 2020;85(10):1279-1290.
doi:10.2298/JSC200625038K .

Keškić, Tanja, Radanović, Dušanka D., Pevec, Andrej, Turel, Iztok, Gruden, Maja, Anđelković, Katarina K., Mitić, Dragana, Zlatar, Matija, Čobeljić, Božidar, "Synthesis, X-ray structure and DFT calculation of magnetic properties of binuclear Ni(II) complex with tridentate hydrazone-based ligand" in Journal of the Serbian Chemical Society, 85, no. 10 (2020):1279-1290,
https://doi.org/10.2298/JSC200625038K . .

TY  - JOUR
AU  - Zlatar, Matija
AU  - Vlahović, Filip
AU  - Mitić, Dragana
AU  - Zlatović, Mario
AU  - Gruden, Maja
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4304
AB  - In the present work, we examine the magnetic properties of 8 “end-to-end” thiocyanato, and 3 “end-to-end” cyanato double bridged Ni(II) binuc­lear complexes. Thiocyanato complexes are weakly ferromagnetic. Cyanato brid­ged complexes exhibit weak antiferromagnetic coupling. There­fore, it is a chal­lenge for computational chemistry to calculate the exchange coupling constant in these systems accurately. 17 different density functional approxim­ations with different flavours are used to find the method of choice to study magnetic properties in binuclear Ni(II) complexes within the broken-symmetry approach. It is found that M06-2X and PWPB95 performed the best compared to the experimental values for the entire set of examined complexes. Further­more, the magneto-structural correlation rationalizes the results.
AB  - Проучавана су магнетна својства 8 „end-to-end“ тиоцијанато, и 3 „end-to-end“ цијанато двоструко премошћених Ni(II) бинуклеарних комплекса. Tиоцијанато премошћени комплекси су слабо феромагнетни. Комплекси премошћени цијанато лигандима показују слабо антиферомагнетно купловање. Због тога је прецизно израчунавање константи купловања у овим системима изазов за рачунарску хемију. Константе купловања у овим системима су израчунате Broken-Symmetry приступом у оквиру теорије функционала густине. Седамнаест апроксимативних функционала густине су коришћени како би се пронашао најпоузданији ниво теорије за проучавање магнетних својстава бинуклеарних Ni(II) комплекса. Утврђено је да су M06-2X и PWPB95 показали најбоље слагање са експерименталним вредностима за цео скуп испитиваних комплекса. Напослетку, резултати су рационализовани магнетно-структурном kорелацијом.
PB  - Belgrade : Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes
T1  - Испитивање апроксимативних функционала густине за израчунавање константи купловања у двоструко премошћеним тиоцијанато и цијанато бинуклеарним Ni(II) kомплексима
VL  - 85
IS  - 12
SP  - 1577
EP  - 1590
DO  - 10.2298/JSC201106071Z
ER  - 

@article{
author = "Zlatar, Matija and Vlahović, Filip and Mitić, Dragana and Zlatović, Mario and Gruden, Maja",
year = "2020",
abstract = "In the present work, we examine the magnetic properties of 8 “end-to-end” thiocyanato, and 3 “end-to-end” cyanato double bridged Ni(II) binuc­lear complexes. Thiocyanato complexes are weakly ferromagnetic. Cyanato brid­ged complexes exhibit weak antiferromagnetic coupling. There­fore, it is a chal­lenge for computational chemistry to calculate the exchange coupling constant in these systems accurately. 17 different density functional approxim­ations with different flavours are used to find the method of choice to study magnetic properties in binuclear Ni(II) complexes within the broken-symmetry approach. It is found that M06-2X and PWPB95 performed the best compared to the experimental values for the entire set of examined complexes. Further­more, the magneto-structural correlation rationalizes the results., Проучавана су магнетна својства 8 „end-to-end“ тиоцијанато, и 3 „end-to-end“ цијанато двоструко премошћених Ni(II) бинуклеарних комплекса. Tиоцијанато премошћени комплекси су слабо феромагнетни. Комплекси премошћени цијанато лигандима показују слабо антиферомагнетно купловање. Због тога је прецизно израчунавање константи купловања у овим системима изазов за рачунарску хемију. Константе купловања у овим системима су израчунате Broken-Symmetry приступом у оквиру теорије функционала густине. Седамнаест апроксимативних функционала густине су коришћени како би се пронашао најпоузданији ниво теорије за проучавање магнетних својстава бинуклеарних Ni(II) комплекса. Утврђено је да су M06-2X и PWPB95 показали најбоље слагање са експерименталним вредностима за цео скуп испитиваних комплекса. Напослетку, резултати су рационализовани магнетно-структурном kорелацијом.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes, Испитивање апроксимативних функционала густине за израчунавање константи купловања у двоструко премошћеним тиоцијанато и цијанато бинуклеарним Ni(II) kомплексима",
volume = "85",
number = "12",
pages = "1577-1590",
doi = "10.2298/JSC201106071Z"
}

Zlatar, M., Vlahović, F., Mitić, D., Zlatović, M.,& Gruden, M.. (2020). Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes. in Journal of the Serbian Chemical Society
Belgrade : Serbian Chemical Society., 85(12), 1577-1590.
https://doi.org/10.2298/JSC201106071Z

Zlatar M, Vlahović F, Mitić D, Zlatović M, Gruden M. Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes. in Journal of the Serbian Chemical Society. 2020;85(12):1577-1590.
doi:10.2298/JSC201106071Z .

Zlatar, Matija, Vlahović, Filip, Mitić, Dragana, Zlatović, Mario, Gruden, Maja, "Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes" in Journal of the Serbian Chemical Society, 85, no. 12 (2020):1577-1590,
https://doi.org/10.2298/JSC201106071Z . .

TY  - JOUR
AU  - Keškić, Tanja
AU  - Jagličić, Zvonko
AU  - Pevec, Andrej
AU  - Čobeljić, Božidar
AU  - Radanović, Dušanka D.
AU  - Gruden, Maja
AU  - Turel, Iztok
AU  - Anđelković, Katarina K.
AU  - Brčeski, Ilija
AU  - Zlatar, Matija
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4226
AB  - Two binuclear double end-on azido bridged Ni(II) complexes, [Ni2L2(μ-1,1-N3)2(N3)2]⋅2H2O (1a), and [Ni2L2(μ-1,1-N3)2(N3)2]⋅4H2O (1b) having the same inner sphere, where L=((E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium, were synthesized from the same solution and characterized by single-crystal X-ray diffraction methods. Variable‐temperature magnetic susceptibility measurements showed intra-dimer ferromagnetic coupling between Ni(II) ions. The ferromagnetic coupling is supported by the broken-symmetry DFT calculations, with the level of theory chosen based on a benchmark study on 19 additional structurally related binuclear Ni(II) complexes. The role of water molecules in crystals of 1a and 1b is explained by DFT based energy decomposition analysis.
PB  - Elsevier
T2  - Polyhedron
T1  - Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone
VL  - 191
SP  - 114802
DO  - 10.1016/j.poly.2020.114802
ER  - 

@article{
author = "Keškić, Tanja and Jagličić, Zvonko and Pevec, Andrej and Čobeljić, Božidar and Radanović, Dušanka D. and Gruden, Maja and Turel, Iztok and Anđelković, Katarina K. and Brčeski, Ilija and Zlatar, Matija",
year = "2020",
abstract = "Two binuclear double end-on azido bridged Ni(II) complexes, [Ni2L2(μ-1,1-N3)2(N3)2]⋅2H2O (1a), and [Ni2L2(μ-1,1-N3)2(N3)2]⋅4H2O (1b) having the same inner sphere, where L=((E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium, were synthesized from the same solution and characterized by single-crystal X-ray diffraction methods. Variable‐temperature magnetic susceptibility measurements showed intra-dimer ferromagnetic coupling between Ni(II) ions. The ferromagnetic coupling is supported by the broken-symmetry DFT calculations, with the level of theory chosen based on a benchmark study on 19 additional structurally related binuclear Ni(II) complexes. The role of water molecules in crystals of 1a and 1b is explained by DFT based energy decomposition analysis.",
publisher = "Elsevier",
journal = "Polyhedron",
title = "Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone",
volume = "191",
pages = "114802",
doi = "10.1016/j.poly.2020.114802"
}

Keškić, T., Jagličić, Z., Pevec, A., Čobeljić, B., Radanović, D. D., Gruden, M., Turel, I., Anđelković, K. K., Brčeski, I.,& Zlatar, M.. (2020). Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone. in Polyhedron
Elsevier., 191, 114802.
https://doi.org/10.1016/j.poly.2020.114802

Keškić T, Jagličić Z, Pevec A, Čobeljić B, Radanović DD, Gruden M, Turel I, Anđelković KK, Brčeski I, Zlatar M. Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone. in Polyhedron. 2020;191:114802.
doi:10.1016/j.poly.2020.114802 .

Keškić, Tanja, Jagličić, Zvonko, Pevec, Andrej, Čobeljić, Božidar, Radanović, Dušanka D., Gruden, Maja, Turel, Iztok, Anđelković, Katarina K., Brčeski, Ilija, Zlatar, Matija, "Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone" in Polyhedron, 191 (2020):114802,
https://doi.org/10.1016/j.poly.2020.114802 . .

TY  - JOUR
AU  - Keškić, Tanja
AU  - Jagličić, Zvonko
AU  - Pevec, Andrej
AU  - Čobeljić, Božidar
AU  - Radanović, Dušanka D.
AU  - Gruden, Maja
AU  - Turel, Iztok
AU  - Anđelković, Katarina K.
AU  - Brčeski, Ilija
AU  - Zlatar, Matija
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4296
AB  - Two binuclear double end-on azido bridged Ni(II) complexes, [Ni2L2(μ-1,1-N3)2(N3)2]⋅2H2O (1a), and [Ni2L2(μ-1,1-N3)2(N3)2]⋅4H2O (1b) having the same inner sphere, where L=((E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium, were synthesized from the same solution and characterized by single-crystal X-ray diffraction methods. Variable‐temperature magnetic susceptibility measurements showed intra-dimer ferromagnetic coupling between Ni(II) ions. The ferromagnetic coupling is supported by the broken-symmetry DFT calculations, with the level of theory chosen based on a benchmark study on 19 additional structurally related binuclear Ni(II) complexes. The role of water molecules in crystals of 1a and 1b is explained by DFT based energy decomposition analysis.
PB  - Elsevier
T2  - Polyhedron
T1  - Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone
VL  - 191
SP  - 114802
DO  - 10.1016/j.poly.2020.114802
ER  - 

@article{
author = "Keškić, Tanja and Jagličić, Zvonko and Pevec, Andrej and Čobeljić, Božidar and Radanović, Dušanka D. and Gruden, Maja and Turel, Iztok and Anđelković, Katarina K. and Brčeski, Ilija and Zlatar, Matija",
year = "2020",
abstract = "Two binuclear double end-on azido bridged Ni(II) complexes, [Ni2L2(μ-1,1-N3)2(N3)2]⋅2H2O (1a), and [Ni2L2(μ-1,1-N3)2(N3)2]⋅4H2O (1b) having the same inner sphere, where L=((E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium, were synthesized from the same solution and characterized by single-crystal X-ray diffraction methods. Variable‐temperature magnetic susceptibility measurements showed intra-dimer ferromagnetic coupling between Ni(II) ions. The ferromagnetic coupling is supported by the broken-symmetry DFT calculations, with the level of theory chosen based on a benchmark study on 19 additional structurally related binuclear Ni(II) complexes. The role of water molecules in crystals of 1a and 1b is explained by DFT based energy decomposition analysis.",
publisher = "Elsevier",
journal = "Polyhedron",
title = "Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone",
volume = "191",
pages = "114802",
doi = "10.1016/j.poly.2020.114802"
}

Keškić, T., Jagličić, Z., Pevec, A., Čobeljić, B., Radanović, D. D., Gruden, M., Turel, I., Anđelković, K. K., Brčeski, I.,& Zlatar, M.. (2020). Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone. in Polyhedron
Elsevier., 191, 114802.
https://doi.org/10.1016/j.poly.2020.114802

Keškić T, Jagličić Z, Pevec A, Čobeljić B, Radanović DD, Gruden M, Turel I, Anđelković KK, Brčeski I, Zlatar M. Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone. in Polyhedron. 2020;191:114802.
doi:10.1016/j.poly.2020.114802 .

Keškić, Tanja, Jagličić, Zvonko, Pevec, Andrej, Čobeljić, Božidar, Radanović, Dušanka D., Gruden, Maja, Turel, Iztok, Anđelković, Katarina K., Brčeski, Ilija, Zlatar, Matija, "Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone" in Polyhedron, 191 (2020):114802,
https://doi.org/10.1016/j.poly.2020.114802 . .

TY  - CHAP
AU  - Zlatar, Matija
AU  - Gruden, Maja
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3829
AB  - This chapter provides an introduction to the electronic structure of coordination compounds. The introduction and overview of quantum chemistry, electronic structure of atoms, ligand field theory, and computational chemistry of transition metal compounds are given.
PB  - Elsevier BV
T2  - Practical Approaches to Biological Inorganic Chemistry, 2nd Edition
T1  - Introduction to ligand field theory and computational chemistry
SP  - 17
EP  - 67
DO  - 10.1016/B978-0-444-64225-7.00002-X
ER  - 

@inbook{
author = "Zlatar, Matija and Gruden, Maja",
year = "2020",
abstract = "This chapter provides an introduction to the electronic structure of coordination compounds. The introduction and overview of quantum chemistry, electronic structure of atoms, ligand field theory, and computational chemistry of transition metal compounds are given.",
publisher = "Elsevier BV",
journal = "Practical Approaches to Biological Inorganic Chemistry, 2nd Edition",
booktitle = "Introduction to ligand field theory and computational chemistry",
pages = "17-67",
doi = "10.1016/B978-0-444-64225-7.00002-X"
}

Zlatar, M.,& Gruden, M.. (2020). Introduction to ligand field theory and computational chemistry. in Practical Approaches to Biological Inorganic Chemistry, 2nd Edition
Elsevier BV., 17-67.
https://doi.org/10.1016/B978-0-444-64225-7.00002-X

Zlatar M, Gruden M. Introduction to ligand field theory and computational chemistry. in Practical Approaches to Biological Inorganic Chemistry, 2nd Edition. 2020;:17-67.
doi:10.1016/B978-0-444-64225-7.00002-X .

Zlatar, Matija, Gruden, Maja, "Introduction to ligand field theory and computational chemistry" in Practical Approaches to Biological Inorganic Chemistry, 2nd Edition (2020):17-67,
https://doi.org/10.1016/B978-0-444-64225-7.00002-X . .

TY  - JOUR
AU  - Gruden, Maja
AU  - Zlatar, Matija
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4013
AB  - To shed new light on the electronic structure of [Fe(CO)3(NO)]¯ complex ion, DFT-based analysis of the nature of chemical bonding has been performed. For this purpose, the extended transition state energy decomposition analysis alongside the natural orbitals for chemical valence has been used and results are compared to the nature and the strength of the interactions in isoelectronic [Fe(CO)4]2− complex ion. Based on orbital contribution to the interaction energy and charge flow between the fragments, the ground state can be best described as an open-shell singlet with zero formal oxidation state on iron and negative charge on the nitrosyl ligand. It is in agreement with the different nature of interactions when NO+ and CO ligands are bonded to Fe(−II).
PB  - Springer Nature
T2  - Theoretical Chemistry Accounts
T1  - What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?
VL  - 139
IS  - 7
SP  - 126
DO  - 10.1007/s00214-020-02639-3
ER  - 

@article{
author = "Gruden, Maja and Zlatar, Matija",
year = "2020",
abstract = "To shed new light on the electronic structure of [Fe(CO)3(NO)]¯ complex ion, DFT-based analysis of the nature of chemical bonding has been performed. For this purpose, the extended transition state energy decomposition analysis alongside the natural orbitals for chemical valence has been used and results are compared to the nature and the strength of the interactions in isoelectronic [Fe(CO)4]2− complex ion. Based on orbital contribution to the interaction energy and charge flow between the fragments, the ground state can be best described as an open-shell singlet with zero formal oxidation state on iron and negative charge on the nitrosyl ligand. It is in agreement with the different nature of interactions when NO+ and CO ligands are bonded to Fe(−II).",
publisher = "Springer Nature",
journal = "Theoretical Chemistry Accounts",
title = "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?",
volume = "139",
number = "7",
pages = "126",
doi = "10.1007/s00214-020-02639-3"
}

Gruden, M.,& Zlatar, M.. (2020). What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?. in Theoretical Chemistry Accounts
Springer Nature., 139(7), 126.
https://doi.org/10.1007/s00214-020-02639-3

Gruden M, Zlatar M. What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?. in Theoretical Chemistry Accounts. 2020;139(7):126.
doi:10.1007/s00214-020-02639-3 .

Gruden, Maja, Zlatar, Matija, "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?" in Theoretical Chemistry Accounts, 139, no. 7 (2020):126,
https://doi.org/10.1007/s00214-020-02639-3 . .

TY  - JOUR
AU  - Gruden, Maja
AU  - Zlatar, Matija
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4014
AB  - To shed new light on the electronic structure of [Fe(CO)3(NO)]¯ complex ion, DFT-based analysis of the nature of chemical bonding has been performed. For this purpose, the extended transition state energy decomposition analysis alongside the natural orbitals for chemical valence has been used and results are compared to the nature and the strength of the interactions in isoelectronic [Fe(CO)4]2− complex ion. Based on orbital contribution to the interaction energy and charge flow between the fragments, the ground state can be best described as an open-shell singlet with zero formal oxidation state on iron and negative charge on the nitrosyl ligand. It is in agreement with the different nature of interactions when NO+ and CO ligands are bonded to Fe(−II).
PB  - Springer Nature
T2  - Theoretical Chemistry Accounts
T1  - What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?
VL  - 139
IS  - 7
SP  - 126
DO  - 10.1007/s00214-020-02639-3
ER  - 

@article{
author = "Gruden, Maja and Zlatar, Matija",
year = "2020",
abstract = "To shed new light on the electronic structure of [Fe(CO)3(NO)]¯ complex ion, DFT-based analysis of the nature of chemical bonding has been performed. For this purpose, the extended transition state energy decomposition analysis alongside the natural orbitals for chemical valence has been used and results are compared to the nature and the strength of the interactions in isoelectronic [Fe(CO)4]2− complex ion. Based on orbital contribution to the interaction energy and charge flow between the fragments, the ground state can be best described as an open-shell singlet with zero formal oxidation state on iron and negative charge on the nitrosyl ligand. It is in agreement with the different nature of interactions when NO+ and CO ligands are bonded to Fe(−II).",
publisher = "Springer Nature",
journal = "Theoretical Chemistry Accounts",
title = "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?",
volume = "139",
number = "7",
pages = "126",
doi = "10.1007/s00214-020-02639-3"
}

Gruden, M.,& Zlatar, M.. (2020). What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?. in Theoretical Chemistry Accounts
Springer Nature., 139(7), 126.
https://doi.org/10.1007/s00214-020-02639-3

Gruden M, Zlatar M. What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?. in Theoretical Chemistry Accounts. 2020;139(7):126.
doi:10.1007/s00214-020-02639-3 .

Gruden, Maja, Zlatar, Matija, "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?" in Theoretical Chemistry Accounts, 139, no. 7 (2020):126,
https://doi.org/10.1007/s00214-020-02639-3 . .

TY  - DATA
AU  - Gruden, Maja
AU  - Zlatar, Matija
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4015
PB  - Springer Nature
T2  - Theoretical Chemistry Accounts
T1  - Supplementary data for article: M. Gruden, M. Zlatar, What is the nature of bonding in |Fe(CO)3(NO)|− and |Fe(CO)4|2−?, Theoretical Chemistry Accounts, 2020, 139, 7, 126, https://doi.org/10.1007/s00214-020-02639-3
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4015
ER  - 

@misc{
author = "Gruden, Maja and Zlatar, Matija",
year = "2020",
publisher = "Springer Nature",
journal = "Theoretical Chemistry Accounts",
title = "Supplementary data for article: M. Gruden, M. Zlatar, What is the nature of bonding in |Fe(CO)3(NO)|− and |Fe(CO)4|2−?, Theoretical Chemistry Accounts, 2020, 139, 7, 126, https://doi.org/10.1007/s00214-020-02639-3",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4015"
}

Gruden, M.,& Zlatar, M.. (2020). Supplementary data for article: M. Gruden, M. Zlatar, What is the nature of bonding in |Fe(CO)3(NO)|− and |Fe(CO)4|2−?, Theoretical Chemistry Accounts, 2020, 139, 7, 126, https://doi.org/10.1007/s00214-020-02639-3. in Theoretical Chemistry Accounts
Springer Nature..
https://hdl.handle.net/21.15107/rcub_cherry_4015

Gruden M, Zlatar M. Supplementary data for article: M. Gruden, M. Zlatar, What is the nature of bonding in |Fe(CO)3(NO)|− and |Fe(CO)4|2−?, Theoretical Chemistry Accounts, 2020, 139, 7, 126, https://doi.org/10.1007/s00214-020-02639-3. in Theoretical Chemistry Accounts. 2020;.
https://hdl.handle.net/21.15107/rcub_cherry_4015 .

Gruden, Maja, Zlatar, Matija, "Supplementary data for article: M. Gruden, M. Zlatar, What is the nature of bonding in |Fe(CO)3(NO)|− and |Fe(CO)4|2−?, Theoretical Chemistry Accounts, 2020, 139, 7, 126, https://doi.org/10.1007/s00214-020-02639-3" in Theoretical Chemistry Accounts (2020),
https://hdl.handle.net/21.15107/rcub_cherry_4015 .

TY  - JOUR
AU  - Darmanović, Darinka
AU  - Shcherbakov, Igor N.
AU  - Duboc, Carole
AU  - Spasojević, Vojislav
AU  - Hanžel, Darko
AU  - Anđelković, Katarina K.
AU  - Radanović, Dušanka D.
AU  - Turel, Iztok
AU  - Milenković, Milica R.
AU  - Gruden, Maja
AU  - Čobeljić, Božidar
AU  - Zlatar, Matija
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3855
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 K. and Radanović, Dušanka D. 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. K., Radanović, D. 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 KK, Radanović DD, 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 K., Radanović, Dušanka D., 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 K.
AU  - Radanović, Dušanka D.
AU  - Turel, Iztok
AU  - Milenković, Milica R.
AU  - Gruden, Maja
AU  - Čobeljić, Božidar
AU  - Zlatar, Matija
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3856
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 K. and Radanović, Dušanka D. 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. K., Radanović, D. 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 KK, Radanović DD, 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 K., Radanović, Dušanka D., 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 K.
AU  - Radanović, Dušanka D.
AU  - Turel, Iztok
AU  - Milenković, Milica R.
AU  - Gruden, Maja
AU  - Čobeljić, Božidar
AU  - Zlatar, Matija
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3857
PB  - American Chemical Society (ACS)
T2  - The Journal of Physical Chemistry C
T1  - Supplementary data for the article: Darmanović, D.; Shcherbakov, I. N.; Duboc, C.; Spasojević, V.; Hanžel, D.; Anđelković, K.; Radanović, D.; Turel, I.; Milenković, M.; Gruden, M.; et al. 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. Journal of Physical Chemistry C 2019, 123 (51), 31142–31155. https://doi.org/10.1021/acs.jpcc.9b08066
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3857
ER  - 

@misc{
author = "Darmanović, Darinka and Shcherbakov, Igor N. and Duboc, Carole and Spasojević, Vojislav and Hanžel, Darko and Anđelković, Katarina K. and Radanović, Dušanka D. and Turel, Iztok and Milenković, Milica R. and Gruden, Maja and Čobeljić, Božidar and Zlatar, Matija",
year = "2019",
publisher = "American Chemical Society (ACS)",
journal = "The Journal of Physical Chemistry C",
title = "Supplementary data for the article: Darmanović, D.; Shcherbakov, I. N.; Duboc, C.; Spasojević, V.; Hanžel, D.; Anđelković, K.; Radanović, D.; Turel, I.; Milenković, M.; Gruden, M.; et al. 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. Journal of Physical Chemistry C 2019, 123 (51), 31142–31155. https://doi.org/10.1021/acs.jpcc.9b08066",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3857"
}

Darmanović, D., Shcherbakov, I. N., Duboc, C., Spasojević, V., Hanžel, D., Anđelković, K. K., Radanović, D. D., Turel, I., Milenković, M. R., Gruden, M., Čobeljić, B.,& Zlatar, M.. (2019). Supplementary data for the article: Darmanović, D.; Shcherbakov, I. N.; Duboc, C.; Spasojević, V.; Hanžel, D.; Anđelković, K.; Radanović, D.; Turel, I.; Milenković, M.; Gruden, M.; et al. 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. Journal of Physical Chemistry C 2019, 123 (51), 31142–31155. https://doi.org/10.1021/acs.jpcc.9b08066. in The Journal of Physical Chemistry C
American Chemical Society (ACS)..
https://hdl.handle.net/21.15107/rcub_cherry_3857

Darmanović D, Shcherbakov IN, Duboc C, Spasojević V, Hanžel D, Anđelković KK, Radanović DD, Turel I, Milenković MR, Gruden M, Čobeljić B, Zlatar M. Supplementary data for the article: Darmanović, D.; Shcherbakov, I. N.; Duboc, C.; Spasojević, V.; Hanžel, D.; Anđelković, K.; Radanović, D.; Turel, I.; Milenković, M.; Gruden, M.; et al. 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. Journal of Physical Chemistry C 2019, 123 (51), 31142–31155. https://doi.org/10.1021/acs.jpcc.9b08066. in The Journal of Physical Chemistry C. 2019;.
https://hdl.handle.net/21.15107/rcub_cherry_3857 .

Darmanović, Darinka, Shcherbakov, Igor N., Duboc, Carole, Spasojević, Vojislav, Hanžel, Darko, Anđelković, Katarina K., Radanović, Dušanka D., Turel, Iztok, Milenković, Milica R., Gruden, Maja, Čobeljić, Božidar, Zlatar, Matija, "Supplementary data for the article: Darmanović, D.; Shcherbakov, I. N.; Duboc, C.; Spasojević, V.; Hanžel, D.; Anđelković, K.; Radanović, D.; Turel, I.; Milenković, M.; Gruden, M.; et al. 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. Journal of Physical Chemistry C 2019, 123 (51), 31142–31155. https://doi.org/10.1021/acs.jpcc.9b08066" in The Journal of Physical Chemistry C (2019),
https://hdl.handle.net/21.15107/rcub_cherry_3857 .

TY  - JOUR
AU  - Keškić, Tanja
AU  - Čobeljić, Božidar
AU  - Gruden, Maja
AU  - Anđelković, Katarina K.
AU  - Pevec, Andrej
AU  - Turel, Iztok
AU  - Radanović, Dušanka D.
AU  - Zlatar, Matija
PY  - 2019
UR  - https://doi.org/10.1021/acs.cgd.9b00760
AB  - In solid-state coordination chemistry, the coordination number of a metal center is not always unambiguously determined, as sometimes from the geometrical parameters it is not clear if ligands are directly bound to the central metal ion or they belong to the outer sphere of a complex. The nature of bonding between Cu(II) and weakly coordinated anions BF4–, NO3–, and ClO4– is investigated by the combined crystallographic and computational study. It is shown that the synergy between the crystal structure determination and computational chemistry allows identification of all interactions present in crystals. Three new complexes, [CuLCl]BF4 (1), [CuLCl]NO3 (2), and [Cu2L2Cl2](BF4)2 (3) with the same [CuLCl]+ moiety (L = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-amin), were synthesized and characterized by single crystal X-ray diffraction methods and compared to the previously reported [CuLCl]ClO4 (4). Energy decomposition analysis, noncovalent interaction index analysis, independent gradient model, and the quantum theory of atoms in molecules are performed on the X-ray structures of these four complexes. The results revealed that in 1, 2, and 4, BF4–, NO3–, and ClO4– are weakly, but directly coordinated to the Cu(II) with bonds having high electrostatic character. In 3, BF4– is the counter-anion, electrostatically bonded to the L. Furthermore, the present analysis rationalized the fact that only complex 3 is binuclear with bridging Cl– ions.
PB  - ACS Publications
T2  - Crystal Growth & Design
T1  - What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?
VL  - 19
IS  - 8
SP  - 4810
EP  - 4821
DO  - 10.1021/acs.cgd.9b00760
ER  - 

@article{
author = "Keškić, Tanja and Čobeljić, Božidar and Gruden, Maja and Anđelković, Katarina K. and Pevec, Andrej and Turel, Iztok and Radanović, Dušanka D. and Zlatar, Matija",
year = "2019",
abstract = "In solid-state coordination chemistry, the coordination number of a metal center is not always unambiguously determined, as sometimes from the geometrical parameters it is not clear if ligands are directly bound to the central metal ion or they belong to the outer sphere of a complex. The nature of bonding between Cu(II) and weakly coordinated anions BF4–, NO3–, and ClO4– is investigated by the combined crystallographic and computational study. It is shown that the synergy between the crystal structure determination and computational chemistry allows identification of all interactions present in crystals. Three new complexes, [CuLCl]BF4 (1), [CuLCl]NO3 (2), and [Cu2L2Cl2](BF4)2 (3) with the same [CuLCl]+ moiety (L = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-amin), were synthesized and characterized by single crystal X-ray diffraction methods and compared to the previously reported [CuLCl]ClO4 (4). Energy decomposition analysis, noncovalent interaction index analysis, independent gradient model, and the quantum theory of atoms in molecules are performed on the X-ray structures of these four complexes. The results revealed that in 1, 2, and 4, BF4–, NO3–, and ClO4– are weakly, but directly coordinated to the Cu(II) with bonds having high electrostatic character. In 3, BF4– is the counter-anion, electrostatically bonded to the L. Furthermore, the present analysis rationalized the fact that only complex 3 is binuclear with bridging Cl– ions.",
publisher = "ACS Publications",
journal = "Crystal Growth & Design",
title = "What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?",
volume = "19",
number = "8",
pages = "4810-4821",
doi = "10.1021/acs.cgd.9b00760"
}

Keškić, T., Čobeljić, B., Gruden, M., Anđelković, K. K., Pevec, A., Turel, I., Radanović, D. D.,& Zlatar, M.. (2019). What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?. in Crystal Growth & Design
ACS Publications., 19(8), 4810-4821.
https://doi.org/10.1021/acs.cgd.9b00760

Keškić T, Čobeljić B, Gruden M, Anđelković KK, Pevec A, Turel I, Radanović DD, Zlatar M. What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?. in Crystal Growth & Design. 2019;19(8):4810-4821.
doi:10.1021/acs.cgd.9b00760 .

Keškić, Tanja, Čobeljić, Božidar, Gruden, Maja, Anđelković, Katarina K., Pevec, Andrej, Turel, Iztok, Radanović, Dušanka D., Zlatar, Matija, "What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?" in Crystal Growth & Design, 19, no. 8 (2019):4810-4821,
https://doi.org/10.1021/acs.cgd.9b00760 . .

TY  - DATA
AU  - Keškić, Tanja
AU  - Čobeljić, Božidar
AU  - Gruden-Pavlović, Maja
AU  - Anđelković, Katarina K.
AU  - Pevec, Andrej
AU  - Turel, Iztok
AU  - Radanović, Dušanka D.
AU  - Zlatar, Matija
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3680
PB  - ACS Publications
T2  - Crystal Growth & Design
T1  - Supplementary data for article: Keškić, T.; Čobeljić, B.; Gruden, M.; Anđelković, K.; Pevec, A.; Turel, I.; Radanović, D.; Zlatar, M. What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed? Crystal Growth & Design 2019, 19 (8), 4810–4821. https://doi.org/10.1021/acs.cgd.9b00760
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3680
ER  - 

@misc{
author = "Keškić, Tanja and Čobeljić, Božidar and Gruden-Pavlović, Maja and Anđelković, Katarina K. and Pevec, Andrej and Turel, Iztok and Radanović, Dušanka D. and Zlatar, Matija",
year = "2019",
publisher = "ACS Publications",
journal = "Crystal Growth & Design",
title = "Supplementary data for article: Keškić, T.; Čobeljić, B.; Gruden, M.; Anđelković, K.; Pevec, A.; Turel, I.; Radanović, D.; Zlatar, M. What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed? Crystal Growth & Design 2019, 19 (8), 4810–4821. https://doi.org/10.1021/acs.cgd.9b00760",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3680"
}

Keškić, T., Čobeljić, B., Gruden-Pavlović, M., Anđelković, K. K., Pevec, A., Turel, I., Radanović, D. D.,& Zlatar, M.. (2019). Supplementary data for article: Keškić, T.; Čobeljić, B.; Gruden, M.; Anđelković, K.; Pevec, A.; Turel, I.; Radanović, D.; Zlatar, M. What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed? Crystal Growth & Design 2019, 19 (8), 4810–4821. https://doi.org/10.1021/acs.cgd.9b00760. in Crystal Growth & Design
ACS Publications..
https://hdl.handle.net/21.15107/rcub_cherry_3680

Keškić T, Čobeljić B, Gruden-Pavlović M, Anđelković KK, Pevec A, Turel I, Radanović DD, Zlatar M. Supplementary data for article: Keškić, T.; Čobeljić, B.; Gruden, M.; Anđelković, K.; Pevec, A.; Turel, I.; Radanović, D.; Zlatar, M. What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed? Crystal Growth & Design 2019, 19 (8), 4810–4821. https://doi.org/10.1021/acs.cgd.9b00760. in Crystal Growth & Design. 2019;.
https://hdl.handle.net/21.15107/rcub_cherry_3680 .

Keškić, Tanja, Čobeljić, Božidar, Gruden-Pavlović, Maja, Anđelković, Katarina K., Pevec, Andrej, Turel, Iztok, Radanović, Dušanka D., Zlatar, Matija, "Supplementary data for article: Keškić, T.; Čobeljić, B.; Gruden, M.; Anđelković, K.; Pevec, A.; Turel, I.; Radanović, D.; Zlatar, M. What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed? Crystal Growth & Design 2019, 19 (8), 4810–4821. https://doi.org/10.1021/acs.cgd.9b00760" in Crystal Growth & Design (2019),
https://hdl.handle.net/21.15107/rcub_cherry_3680 .

TY  - JOUR
AU  - Zlatar, Matija
AU  - Gruden, Maja
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3934
AB  - In this review, we present Density Functional Theory (DFT) procedure to calculate the Jahn-Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the Intrinsic Distortion Path (IDP) model that gives further insight into the mechanism of the distortion is presented. Summarized results and their comparison to the experimentally estimated values and high-level ab initio calculations, not only proves the good ability of used approach but also gives many answers on intriguing behavior of the JT active molecules.
AB  - У овом прегледном раду, представљена је не-емпиријска процедура за израчунавање Јан-Телерових параметара применом Теорије функционала густине, која не зависи од конкретног система који се проучава. Представљен је и модел Својственог пута дисторзије, који даје додатни увид у механизам дисторзије. Сумирани резултати и њихово поређење са експериментално процењеним вредностима, као и поређење са резултатима ab initio прорачуна високог нивоа, доказују тачност и велику применљивост коришћене процедуре. Такође, овде приказани рачунарски приступ даје многе одговоре на интригантне особине Јан-Телер-активних молекула.
PB  - Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - Calculation of the Jahn-Teller parameters with DFT
T1  - Izračunavanje Jan-Telerovih parametara primenom teorije funkcionala gustine
VL  - 84
IS  - 8
SP  - 779
EP  - 800
DO  - 10.2298/JSC190510064Z
ER  - 

@article{
author = "Zlatar, Matija and Gruden, Maja",
year = "2019",
abstract = "In this review, we present Density Functional Theory (DFT) procedure to calculate the Jahn-Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the Intrinsic Distortion Path (IDP) model that gives further insight into the mechanism of the distortion is presented. Summarized results and their comparison to the experimentally estimated values and high-level ab initio calculations, not only proves the good ability of used approach but also gives many answers on intriguing behavior of the JT active molecules., У овом прегледном раду, представљена је не-емпиријска процедура за израчунавање Јан-Телерових параметара применом Теорије функционала густине, која не зависи од конкретног система који се проучава. Представљен је и модел Својственог пута дисторзије, који даје додатни увид у механизам дисторзије. Сумирани резултати и њихово поређење са експериментално процењеним вредностима, као и поређење са резултатима ab initio прорачуна високог нивоа, доказују тачност и велику применљивост коришћене процедуре. Такође, овде приказани рачунарски приступ даје многе одговоре на интригантне особине Јан-Телер-активних молекула.",
publisher = "Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "Calculation of the Jahn-Teller parameters with DFT, Izračunavanje Jan-Telerovih parametara primenom teorije funkcionala gustine",
volume = "84",
number = "8",
pages = "779-800",
doi = "10.2298/JSC190510064Z"
}

Zlatar, M.,& Gruden, M.. (2019). Calculation of the Jahn-Teller parameters with DFT. in Journal of the Serbian Chemical Society
Serbian Chemical Society., 84(8), 779-800.
https://doi.org/10.2298/JSC190510064Z

Zlatar M, Gruden M. Calculation of the Jahn-Teller parameters with DFT. in Journal of the Serbian Chemical Society. 2019;84(8):779-800.
doi:10.2298/JSC190510064Z .

Zlatar, Matija, Gruden, Maja, "Calculation of the Jahn-Teller parameters with DFT" in Journal of the Serbian Chemical Society, 84, no. 8 (2019):779-800,
https://doi.org/10.2298/JSC190510064Z . .

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Swart, Marcel
AU  - Gruden, Maja
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3155
AB  - Although the unusual structural, magnetic, electronic, and spin characteristics of manganocene has intrigued scientists for decades, a unified explanation and rationalization of its properties has not yet been provided. Results obtained by Multideterminantal Density Functional Theory (MD-DFT), Energy Decomposition Analysis (EDA), and Intrinsic Distortion Path (IDP) methodologies indicate how this uniqueness can be traced back to the manganocene's peculiar electronic structure, mainly, the degenerate ground state and close-lying electronic and spin states.
PB  - American Chemical Society
T2  - Journal of Chemical Information and Modeling
T1  - The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
VL  - 59
IS  - 5
SP  - 1806
EP  - 1810
DO  - 10.1021/acs.jcim.8b00870
ER  - 

@article{
author = "Stepanović, Stepan and Zlatar, Matija and Swart, Marcel and Gruden, Maja",
year = "2019",
abstract = "Although the unusual structural, magnetic, electronic, and spin characteristics of manganocene has intrigued scientists for decades, a unified explanation and rationalization of its properties has not yet been provided. Results obtained by Multideterminantal Density Functional Theory (MD-DFT), Energy Decomposition Analysis (EDA), and Intrinsic Distortion Path (IDP) methodologies indicate how this uniqueness can be traced back to the manganocene's peculiar electronic structure, mainly, the degenerate ground state and close-lying electronic and spin states.",
publisher = "American Chemical Society",
journal = "Journal of Chemical Information and Modeling",
title = "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States",
volume = "59",
number = "5",
pages = "1806-1810",
doi = "10.1021/acs.jcim.8b00870"
}

Stepanović, S., Zlatar, M., Swart, M.,& Gruden, M.. (2019). The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. in Journal of Chemical Information and Modeling
American Chemical Society., 59(5), 1806-1810.
https://doi.org/10.1021/acs.jcim.8b00870

Stepanović S, Zlatar M, Swart M, Gruden M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. in Journal of Chemical Information and Modeling. 2019;59(5):1806-1810.
doi:10.1021/acs.jcim.8b00870 .

Stepanović, Stepan, Zlatar, Matija, Swart, Marcel, Gruden, Maja, "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States" in Journal of Chemical Information and Modeling, 59, no. 5 (2019):1806-1810,
https://doi.org/10.1021/acs.jcim.8b00870 . .

TY  - DATA
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Swart, Marcel
AU  - Gruden, Maja
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3156
PB  - American Chemical Society
T2  - Journal of Chemical Information and Modeling
T1  - Supplementary material for the article:    Stepanović, S.; Zlatar, M.; Swart, M.; Gruden, M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. Journal of Chemical Information and Modeling 2019, 59 (5), 1806–1810. https://doi.org/10.1021/acs.jcim.8b00870
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3156
ER  - 

@misc{
author = "Stepanović, Stepan and Zlatar, Matija and Swart, Marcel and Gruden, Maja",
year = "2019",
publisher = "American Chemical Society",
journal = "Journal of Chemical Information and Modeling",
title = "Supplementary material for the article:    Stepanović, S.; Zlatar, M.; Swart, M.; Gruden, M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. Journal of Chemical Information and Modeling 2019, 59 (5), 1806–1810. https://doi.org/10.1021/acs.jcim.8b00870",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3156"
}

Stepanović, S., Zlatar, M., Swart, M.,& Gruden, M.. (2019). Supplementary material for the article:    Stepanović, S.; Zlatar, M.; Swart, M.; Gruden, M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. Journal of Chemical Information and Modeling 2019, 59 (5), 1806–1810. https://doi.org/10.1021/acs.jcim.8b00870. in Journal of Chemical Information and Modeling
American Chemical Society..
https://hdl.handle.net/21.15107/rcub_cherry_3156

Stepanović S, Zlatar M, Swart M, Gruden M. Supplementary material for the article:    Stepanović, S.; Zlatar, M.; Swart, M.; Gruden, M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. Journal of Chemical Information and Modeling 2019, 59 (5), 1806–1810. https://doi.org/10.1021/acs.jcim.8b00870. in Journal of Chemical Information and Modeling. 2019;.
https://hdl.handle.net/21.15107/rcub_cherry_3156 .

Stepanović, Stepan, Zlatar, Matija, Swart, Marcel, Gruden, Maja, "Supplementary material for the article:    Stepanović, S.; Zlatar, M.; Swart, M.; Gruden, M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. Journal of Chemical Information and Modeling 2019, 59 (5), 1806–1810. https://doi.org/10.1021/acs.jcim.8b00870" in Journal of Chemical Information and Modeling (2019),
https://hdl.handle.net/21.15107/rcub_cherry_3156 .

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Swart, Marcel
AU  - Gruden, Maja
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3157
AB  - Although the unusual structural, magnetic, electronic, and spin characteristics of manganocene has intrigued scientists for decades, a unified explanation and rationalization of its properties has not yet been provided. Results obtained by Multideterminantal Density Functional Theory (MD-DFT), Energy Decomposition Analysis (EDA), and Intrinsic Distortion Path (IDP) methodologies indicate how this uniqueness can be traced back to the manganocene's peculiar electronic structure, mainly, the degenerate ground state and close-lying electronic and spin states.
PB  - American Chemical Society
T2  - Journal of Chemical Information and Modeling
T1  - The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
VL  - 59
IS  - 5
SP  - 1806
EP  - 1810
DO  - 10.1021/acs.jcim.8b00870
ER  - 

@article{
author = "Stepanović, Stepan and Zlatar, Matija and Swart, Marcel and Gruden, Maja",
year = "2019",
abstract = "Although the unusual structural, magnetic, electronic, and spin characteristics of manganocene has intrigued scientists for decades, a unified explanation and rationalization of its properties has not yet been provided. Results obtained by Multideterminantal Density Functional Theory (MD-DFT), Energy Decomposition Analysis (EDA), and Intrinsic Distortion Path (IDP) methodologies indicate how this uniqueness can be traced back to the manganocene's peculiar electronic structure, mainly, the degenerate ground state and close-lying electronic and spin states.",
publisher = "American Chemical Society",
journal = "Journal of Chemical Information and Modeling",
title = "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States",
volume = "59",
number = "5",
pages = "1806-1810",
doi = "10.1021/acs.jcim.8b00870"
}

Stepanović, S., Zlatar, M., Swart, M.,& Gruden, M.. (2019). The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. in Journal of Chemical Information and Modeling
American Chemical Society., 59(5), 1806-1810.
https://doi.org/10.1021/acs.jcim.8b00870

Stepanović S, Zlatar M, Swart M, Gruden M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. in Journal of Chemical Information and Modeling. 2019;59(5):1806-1810.
doi:10.1021/acs.jcim.8b00870 .

Stepanović, Stepan, Zlatar, Matija, Swart, Marcel, Gruden, Maja, "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States" in Journal of Chemical Information and Modeling, 59, no. 5 (2019):1806-1810,
https://doi.org/10.1021/acs.jcim.8b00870 . .