Gruden-Pavlović, Maja

Link to this page

Authority KeyName Variants
orcid::0000-0002-0746-5754
  • Gruden-Pavlović, Maja (111)
  • Gruden, Maja (21)
Projects
Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology Interactions of natural products, their derivatives and coordination compounds with proteins and nucleic acids
ICREA Ministerio de Ciencia e Innovacion (MICINN) [CTQ2011-25086/BQU]
Swiss National Science Foundation FEDER fund (European Fund for Regional Development) [UNGI08-4E-003]
Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200168 (University of Belgrade, Faculty of Chemistry)
MICINN (Ministry of Science and Innovation, Spain) COST Action [CM1305]
MICINN Reinforcement of the Faculty of Chemistry, University of Belgrade, towards becoming a Center of Excellence in the region of WB for Molecular Biotechnology and Food research
Chinese Scholarship Council (CSC) DIUE of the Generalitat de Catalunya [2014SGR1202]
DIUE of the Generalitat de Catalunya (Xarxa de Referencia en Quimica Teorica i Computacional) [2009SGR528] DIUE of the Generalitat de Catalunya (XRQTC)
GenCat [2014SGR1202] SolCat - Shedding light on catalyst systems for a brighter future with green oxidation chemistry
Modeling and Numerical Simulations of Complex Many-Body Systems The study of physicochemical and biochemical processes in living environment that have impacts on pollution and the investigation of possibilities for minimizing the consequences
Dynamics of nonlinear physicochemical and biochemical systems with modeling and predicting of their behavior under nonequilibrium conditions Structure-properties relationships of natural and synthetic molecules and their metal complexes
The development of new synthetic methods and their application in the synthesis of natural products and biologically active molecules Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200288 (Innovation Center of the Faculty of Chemistry)
Hemijske i biohemijske konsekvence metal-ligand interakcija, II. deo MINECO [CTQ2014-59212-P, CTQ2015-70851-ERC]
Slovenian Research Agency (ARRS) [P-0175] Slovenian Research Agency (P-0175)
Slovenian Research Agency (P1-0175) COST Action CA15106 (C-H Activation in Organic Synthesis – CHAOS)

Author's Bibliography

Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines

Nikolić, Andrea; Stanić, Jelena; Zlatar, Matija; Gruden, Maja; Anđelković, Boban; Selaković, Života; Ajdačić, Vladimir; Opsenica, Igor

(American Chemical Society (ACS), 2021)

TY  - JOUR
AU  - Nikolić, Andrea
AU  - Stanić, Jelena
AU  - Zlatar, Matija
AU  - Gruden, Maja
AU  - Anđelković, Boban
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 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., 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 B, 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, 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 . .
9
2
1
1

Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines

Nikolić, Andrea; Stanić, Jelena; Zlatar, Matija; Gruden, Maja; Anđelković, Boban; Selaković, Života; Ajdačić, Vladimir; Opsenica, Igor

(American Chemical Society (ACS), 2021)

TY  - JOUR
AU  - Nikolić, Andrea
AU  - Stanić, Jelena
AU  - Zlatar, Matija
AU  - Gruden, Maja
AU  - Anđelković, Boban
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 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., 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 B, 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, 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 . .
9
2
1
1

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

Nikolić, Andrea; Stanić, Jelena; Zlatar, Matija; Gruden, Maja; Anđelković, Boban; Selaković, Života; Ajdačić, Vladimir; Opsenica, Igor

(American Chemical Society (ACS), 2021)

TY  - DATA
AU  - Nikolić, Andrea
AU  - Stanić, Jelena
AU  - Zlatar, Matija
AU  - Gruden, Maja
AU  - Anđelković, Boban
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 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., 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 B, 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, 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 . .

Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone

Keškić, Tanja; Jagličić, Zvonko; Pevec, Andrej; Čobeljić, Božidar; Radanović, Dušanka; Gruden, Maja; Turel, Iztok; Anđelković, Katarina K.; Brčeski, Ilija; Zlatar, Matija

(Elsevier, 2020)

TY  - JOUR
AU  - Keškić, Tanja
AU  - Jagličić, Zvonko
AU  - Pevec, Andrej
AU  - Čobeljić, Božidar
AU  - Radanović, Dušanka
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 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., 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 D, 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, 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 . .
3
2
2
2

Synthesis, X-ray structure and DFT calculation of magnetic properties of binuclear Ni(II) complex with tridentate hydrazone-based ligand

Keškić, Tanja; Radanović, Dušanka; Pevec, Andrej; Turel, Iztok; Gruden, Maja; Anđelković, Katarina K.; Mitić, Dragana; Zlatar, Matija; Čobeljić, Božidar

(Belgrade : Serbian Chemical Society, 2020)

TY  - JOUR
AU  - Keškić, Tanja
AU  - Radanović, Dušanka
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 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., 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 D, 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, 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 . .
2
1
1

Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone

Keškić, Tanja; Jagličić, Zvonko; Pevec, Andrej; Čobeljić, Božidar; Radanović, Dušanka; Gruden, Maja; Turel, Iztok; Anđelković, Katarina K.; Brčeski, Ilija; Zlatar, Matija

(Elsevier, 2020)

TY  - JOUR
AU  - Keškić, Tanja
AU  - Jagličić, Zvonko
AU  - Pevec, Andrej
AU  - Čobeljić, Božidar
AU  - Radanović, Dušanka
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 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., 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 D, 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, 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 . .
3
2
2
2

Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes

Zlatar, Matija; Vlahović, Filip; Mitić, Dragana; Zlatović, Mario; Gruden, Maja

(Belgrade : Serbian Chemical Society, 2020)

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 . .

Introduction to ligand field theory and computational chemistry

Zlatar, Matija; Gruden, Maja

(Elsevier BV, 2020)

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 . .
1
1

What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?

Gruden, Maja; Zlatar, Matija

(Springer Nature, 2020)

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 . .
1
1
1
1

What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?

Gruden, Maja; Zlatar, Matija

(Springer Nature, 2020)

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 . .
1
1
1
1

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

Gruden, Maja; Zlatar, Matija

(Springer Nature, 2020)

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
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"
}
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..
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;..
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).

Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds

Stepanović, Stepan; Lai, Rui; Elstner, Marcus; Gruden, Maja; Garcia-Fernandez, Pablo; Cui, Qiang

(American Chemical Society, 2020)

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Lai, Rui
AU  - Elstner, Marcus
AU  - Gruden, Maja
AU  - Garcia-Fernandez, Pablo
AU  - Cui, Qiang
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4299
AB  - To improve the description of interactions among the localized d, f electrons in transition metals, we have introduced a ligand-field motivated contribution into the Density Functional Tight Binding (DFTB) model. Referred to as DFTB3+U, the approach treats the d, f electron repulsions with rotationally invariant orbital–orbital interactions and a Hartree–Fock model; this represents a major conceptual improvement over the original DFTB3 approach, which treats the d, f-shell interactions in a highly averaged fashion without orbital level of description. The DFTB3+U approach is tested using a series of nickel compounds that feature Ni(II) and Ni(III) oxidation states. By using parameters developed with the original DFTB3 Hamiltonian and empirical +U parameters (F0/2/4 Slater integrals), we observe that the DFTB3+U model indeed provides substantial improvements over the original DFTB3 model for a number of properties of the nickel compounds, including the population and spin polarization of the d-shell, nature of the frontier orbitals, ligand field splitting and the energy different between low and high spin states at OPBE optimized structures. This proof-of-concept study suggests that with self-consistent parameterization of the electronic and +U parameters, the DFTB3+U model can develop into a promising model that can be used to efficiently study reactive events involving transition metals ion condensed phase systems. The methodology can be integrated with other approximate QM methods as well, such as the extended tight binding (xTB) approach.
PB  - American Chemical Society
T2  - Physical Chemistry Chemical Physics
T2  - Physical Chemistry Chemical PhysicsPhys. Chem. Chem. Phys.
T1  - Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds
VL  - 22
IS  - 46
SP  - 27084
EP  - 27095
DO  - 10.1039/D0CP04694A
ER  - 
@article{
author = "Stepanović, Stepan and Lai, Rui and Elstner, Marcus and Gruden, Maja and Garcia-Fernandez, Pablo and Cui, Qiang",
year = "2020",
abstract = "To improve the description of interactions among the localized d, f electrons in transition metals, we have introduced a ligand-field motivated contribution into the Density Functional Tight Binding (DFTB) model. Referred to as DFTB3+U, the approach treats the d, f electron repulsions with rotationally invariant orbital–orbital interactions and a Hartree–Fock model; this represents a major conceptual improvement over the original DFTB3 approach, which treats the d, f-shell interactions in a highly averaged fashion without orbital level of description. The DFTB3+U approach is tested using a series of nickel compounds that feature Ni(II) and Ni(III) oxidation states. By using parameters developed with the original DFTB3 Hamiltonian and empirical +U parameters (F0/2/4 Slater integrals), we observe that the DFTB3+U model indeed provides substantial improvements over the original DFTB3 model for a number of properties of the nickel compounds, including the population and spin polarization of the d-shell, nature of the frontier orbitals, ligand field splitting and the energy different between low and high spin states at OPBE optimized structures. This proof-of-concept study suggests that with self-consistent parameterization of the electronic and +U parameters, the DFTB3+U model can develop into a promising model that can be used to efficiently study reactive events involving transition metals ion condensed phase systems. The methodology can be integrated with other approximate QM methods as well, such as the extended tight binding (xTB) approach.",
publisher = "American Chemical Society",
journal = "Physical Chemistry Chemical Physics, Physical Chemistry Chemical PhysicsPhys. Chem. Chem. Phys.",
title = "Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds",
volume = "22",
number = "46",
pages = "27084-27095",
doi = "10.1039/D0CP04694A"
}
Stepanović, S., Lai, R., Elstner, M., Gruden, M., Garcia-Fernandez, P.,& Cui, Q.. (2020). Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds. in Physical Chemistry Chemical Physics
American Chemical Society., 22(46), 27084-27095.
https://doi.org/10.1039/D0CP04694A
Stepanović S, Lai R, Elstner M, Gruden M, Garcia-Fernandez P, Cui Q. Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds. in Physical Chemistry Chemical Physics. 2020;22(46):27084-27095.
doi:10.1039/D0CP04694A .
Stepanović, Stepan, Lai, Rui, Elstner, Marcus, Gruden, Maja, Garcia-Fernandez, Pablo, Cui, Qiang, "Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds" in Physical Chemistry Chemical Physics, 22, no. 46 (2020):27084-27095,
https://doi.org/10.1039/D0CP04694A . .
1
2
1
2

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?

Keškić, Tanja; Čobeljić, Božidar; Gruden, Maja; Anđelković, Katarina K.; Pevec, Andrej; Turel, Iztok; Radanović, Dušanka D.; Zlatar, Matija

(ACS Publications, 2019)

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 . .
5
5
6

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

Keškić, Tanja; Čobeljić, Božidar; Gruden-Pavlović, Maja; Anđelković, Katarina K.; Pevec, Andrej; Turel, Iztok; Radanović, Dušanka D.; Zlatar, Matija

(ACS Publications, 2019)

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
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"
}
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..
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;..
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).
6

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

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

(American Chemical Society (ACS), 2019)

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 . .
1
5
5
5

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

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

(American Chemical Society (ACS), 2019)

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 . .
1
5
5
5

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

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

(American Chemical Society (ACS), 2019)

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
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"
}
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)..
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;..
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).

Supplementary data for article: Milenković, M. R.; Papastavrou, A. T.; Radanović, D. D.; Pevec, A.; Jagličić, Z.; Zlatar, M.; Gruden, M.; Vougioukalakis, G. C.; Turel, I.; Anđelković, K. K.; et al. Highly-Efficient N-Arylation of Imidazole Catalyzed by Cu(II) Complexes with Quaternary Ammonium-Functionalized 2-Acetylpyridine Acylhydrazone. Polyhedron 2019, 165, 22–30. https://doi.org/10.1016/j.poly.2019.03.001

Milenković, Milica R.; Papastavrou, Agyro T.; Radanović, Dušanka D.; Pevec, Andrej; Jagličić, Zvonko; Zlatar, Matija; Gruden-Pavlović, Maja; Vougioukalakis, Georgios C.; Turel, Iztok; Anđelković, Katarina K.; Čobeljić, Božidar

(Elsevier, 2019)

TY  - DATA
AU  - Milenković, Milica R.
AU  - Papastavrou, Agyro T.
AU  - Radanović, Dušanka D.
AU  - Pevec, Andrej
AU  - Jagličić, Zvonko
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Vougioukalakis, Georgios C.
AU  - Turel, Iztok
AU  - Anđelković, Katarina K.
AU  - Čobeljić, Božidar
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3006
PB  - Elsevier
T2  - Polyhedron
T1  - Supplementary data for article: Milenković, M. R.; Papastavrou, A. T.; Radanović, D. D.; Pevec, A.; Jagličić, Z.; Zlatar, M.; Gruden, M.; Vougioukalakis, G. C.; Turel, I.; Anđelković, K. K.; et al. Highly-Efficient N-Arylation of Imidazole Catalyzed by Cu(II) Complexes with Quaternary Ammonium-Functionalized 2-Acetylpyridine Acylhydrazone. Polyhedron 2019, 165, 22–30. https://doi.org/10.1016/j.poly.2019.03.001
ER  - 
@misc{
author = "Milenković, Milica R. and Papastavrou, Agyro T. and Radanović, Dušanka D. and Pevec, Andrej and Jagličić, Zvonko and Zlatar, Matija and Gruden-Pavlović, Maja and Vougioukalakis, Georgios C. and Turel, Iztok and Anđelković, Katarina K. and Čobeljić, Božidar",
year = "2019",
publisher = "Elsevier",
journal = "Polyhedron",
title = "Supplementary data for article: Milenković, M. R.; Papastavrou, A. T.; Radanović, D. D.; Pevec, A.; Jagličić, Z.; Zlatar, M.; Gruden, M.; Vougioukalakis, G. C.; Turel, I.; Anđelković, K. K.; et al. Highly-Efficient N-Arylation of Imidazole Catalyzed by Cu(II) Complexes with Quaternary Ammonium-Functionalized 2-Acetylpyridine Acylhydrazone. Polyhedron 2019, 165, 22–30. https://doi.org/10.1016/j.poly.2019.03.001"
}
Milenković, M. R., Papastavrou, A. T., Radanović, D. D., Pevec, A., Jagličić, Z., Zlatar, M., Gruden-Pavlović, M., Vougioukalakis, G. C., Turel, I., Anđelković, K. K.,& Čobeljić, B.. (2019). Supplementary data for article: Milenković, M. R.; Papastavrou, A. T.; Radanović, D. D.; Pevec, A.; Jagličić, Z.; Zlatar, M.; Gruden, M.; Vougioukalakis, G. C.; Turel, I.; Anđelković, K. K.; et al. Highly-Efficient N-Arylation of Imidazole Catalyzed by Cu(II) Complexes with Quaternary Ammonium-Functionalized 2-Acetylpyridine Acylhydrazone. Polyhedron 2019, 165, 22–30. https://doi.org/10.1016/j.poly.2019.03.001. in Polyhedron
Elsevier..
Milenković MR, Papastavrou AT, Radanović DD, Pevec A, Jagličić Z, Zlatar M, Gruden-Pavlović M, Vougioukalakis GC, Turel I, Anđelković KK, Čobeljić B. Supplementary data for article: Milenković, M. R.; Papastavrou, A. T.; Radanović, D. D.; Pevec, A.; Jagličić, Z.; Zlatar, M.; Gruden, M.; Vougioukalakis, G. C.; Turel, I.; Anđelković, K. K.; et al. Highly-Efficient N-Arylation of Imidazole Catalyzed by Cu(II) Complexes with Quaternary Ammonium-Functionalized 2-Acetylpyridine Acylhydrazone. Polyhedron 2019, 165, 22–30. https://doi.org/10.1016/j.poly.2019.03.001. in Polyhedron. 2019;..
Milenković, Milica R., Papastavrou, Agyro T., Radanović, Dušanka D., Pevec, Andrej, Jagličić, Zvonko, Zlatar, Matija, Gruden-Pavlović, Maja, Vougioukalakis, Georgios C., Turel, Iztok, Anđelković, Katarina K., Čobeljić, Božidar, "Supplementary data for article: Milenković, M. R.; Papastavrou, A. T.; Radanović, D. D.; Pevec, A.; Jagličić, Z.; Zlatar, M.; Gruden, M.; Vougioukalakis, G. C.; Turel, I.; Anđelković, K. K.; et al. Highly-Efficient N-Arylation of Imidazole Catalyzed by Cu(II) Complexes with Quaternary Ammonium-Functionalized 2-Acetylpyridine Acylhydrazone. Polyhedron 2019, 165, 22–30. https://doi.org/10.1016/j.poly.2019.03.001" in Polyhedron (2019).

Supplementary data for the article: Perić, M.; Kyne, S. H.; Gruden, M.; Rodić, M.; Jeremić, D.; Stanković, D. M.; Brčeski, I. Synthesis, Structural and DFT Analysis of a Binuclear Nickel(II) Complex with the 1,4-Bis[2-[2-(Diphenylphosphino)Benzylidene]]Phthalazinylhydrazone Ligand. Monatshefte fur Chemie 2019, 150 (7), 1241–1248. https://doi.org/10.1007/s00706-019-02405-7

Perić, Marko; Kyne, Sara H.; Gruden-Pavlović, Maja; Rodić, Marko; Jeremić, Dejan; Stanković, Dalibor; Brčeski, Ilija

(Springer-Verlag GmbH Austria, 2019)

TY  - DATA
AU  - Perić, Marko
AU  - Kyne, Sara H.
AU  - Gruden-Pavlović, Maja
AU  - Rodić, Marko
AU  - Jeremić, Dejan
AU  - Stanković, Dalibor
AU  - Brčeski, Ilija
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3317
PB  - Springer-Verlag GmbH Austria
T2  - Monatshefte fur Chemie
T1  - Supplementary data for the article: Perić, M.; Kyne, S. H.; Gruden, M.; Rodić, M.; Jeremić, D.; Stanković, D. M.; Brčeski, I. Synthesis, Structural and DFT Analysis of a Binuclear Nickel(II) Complex with the 1,4-Bis[2-[2-(Diphenylphosphino)Benzylidene]]Phthalazinylhydrazone Ligand. Monatshefte fur Chemie 2019, 150 (7), 1241–1248. https://doi.org/10.1007/s00706-019-02405-7
ER  - 
@misc{
author = "Perić, Marko and Kyne, Sara H. and Gruden-Pavlović, Maja and Rodić, Marko and Jeremić, Dejan and Stanković, Dalibor and Brčeski, Ilija",
year = "2019",
publisher = "Springer-Verlag GmbH Austria",
journal = "Monatshefte fur Chemie",
title = "Supplementary data for the article: Perić, M.; Kyne, S. H.; Gruden, M.; Rodić, M.; Jeremić, D.; Stanković, D. M.; Brčeski, I. Synthesis, Structural and DFT Analysis of a Binuclear Nickel(II) Complex with the 1,4-Bis[2-[2-(Diphenylphosphino)Benzylidene]]Phthalazinylhydrazone Ligand. Monatshefte fur Chemie 2019, 150 (7), 1241–1248. https://doi.org/10.1007/s00706-019-02405-7"
}
Perić, M., Kyne, S. H., Gruden-Pavlović, M., Rodić, M., Jeremić, D., Stanković, D.,& Brčeski, I.. (2019). Supplementary data for the article: Perić, M.; Kyne, S. H.; Gruden, M.; Rodić, M.; Jeremić, D.; Stanković, D. M.; Brčeski, I. Synthesis, Structural and DFT Analysis of a Binuclear Nickel(II) Complex with the 1,4-Bis[2-[2-(Diphenylphosphino)Benzylidene]]Phthalazinylhydrazone Ligand. Monatshefte fur Chemie 2019, 150 (7), 1241–1248. https://doi.org/10.1007/s00706-019-02405-7. in Monatshefte fur Chemie
Springer-Verlag GmbH Austria..
Perić M, Kyne SH, Gruden-Pavlović M, Rodić M, Jeremić D, Stanković D, Brčeski I. Supplementary data for the article: Perić, M.; Kyne, S. H.; Gruden, M.; Rodić, M.; Jeremić, D.; Stanković, D. M.; Brčeski, I. Synthesis, Structural and DFT Analysis of a Binuclear Nickel(II) Complex with the 1,4-Bis[2-[2-(Diphenylphosphino)Benzylidene]]Phthalazinylhydrazone Ligand. Monatshefte fur Chemie 2019, 150 (7), 1241–1248. https://doi.org/10.1007/s00706-019-02405-7. in Monatshefte fur Chemie. 2019;..
Perić, Marko, Kyne, Sara H., Gruden-Pavlović, Maja, Rodić, Marko, Jeremić, Dejan, Stanković, Dalibor, Brčeski, Ilija, "Supplementary data for the article: Perić, M.; Kyne, S. H.; Gruden, M.; Rodić, M.; Jeremić, D.; Stanković, D. M.; Brčeski, I. Synthesis, Structural and DFT Analysis of a Binuclear Nickel(II) Complex with the 1,4-Bis[2-[2-(Diphenylphosphino)Benzylidene]]Phthalazinylhydrazone Ligand. Monatshefte fur Chemie 2019, 150 (7), 1241–1248. https://doi.org/10.1007/s00706-019-02405-7" in Monatshefte fur Chemie (2019).

Synthesis, structural and DFT analysis of a binuclear nickel(II) complex with the 1,4-bis[2-[2-(diphenylphosphino)benzylidene]]phthalazinylhydrazone ligand

Perić, Marko; Kyne, Sara H.; Gruden, Maja; Rodić, Marko; Jeremić, Dejan; Stanković, Dalibor; Brčeski, Ilija

(Springer-Verlag GmbH Austria, 2019)

TY  - JOUR
AU  - Perić, Marko
AU  - Kyne, Sara H.
AU  - Gruden, Maja
AU  - Rodić, Marko
AU  - Jeremić, Dejan
AU  - Stanković, Dalibor
AU  - Brčeski, Ilija
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3316
AB  - In this work we present the synthesis, and experimental and theoretical analysis of a binuclear nickel(II) complex coordinated to a new phthalazine dihydrazone-based ligand. Single-crystal X-ray diffraction analysis of the metal complex shows that the coordination geometry around each nickel(II) atom is distorted octahedral. DFT calculations predict that the magnetic exchange coupling constant of the binuclear nickel(II) complex is predominantly anti-ferromagnetic.
PB  - Springer-Verlag GmbH Austria
T2  - Monatshefte fur Chemie
T1  - Synthesis, structural and DFT analysis of a binuclear nickel(II) complex with the 1,4-bis[2-[2-(diphenylphosphino)benzylidene]]phthalazinylhydrazone ligand
VL  - 150
IS  - 7
SP  - 1241
EP  - 1248
DO  - 10.1007/s00706-019-02405-7
ER  - 
@article{
author = "Perić, Marko and Kyne, Sara H. and Gruden, Maja and Rodić, Marko and Jeremić, Dejan and Stanković, Dalibor and Brčeski, Ilija",
year = "2019",
abstract = "In this work we present the synthesis, and experimental and theoretical analysis of a binuclear nickel(II) complex coordinated to a new phthalazine dihydrazone-based ligand. Single-crystal X-ray diffraction analysis of the metal complex shows that the coordination geometry around each nickel(II) atom is distorted octahedral. DFT calculations predict that the magnetic exchange coupling constant of the binuclear nickel(II) complex is predominantly anti-ferromagnetic.",
publisher = "Springer-Verlag GmbH Austria",
journal = "Monatshefte fur Chemie",
title = "Synthesis, structural and DFT analysis of a binuclear nickel(II) complex with the 1,4-bis[2-[2-(diphenylphosphino)benzylidene]]phthalazinylhydrazone ligand",
volume = "150",
number = "7",
pages = "1241-1248",
doi = "10.1007/s00706-019-02405-7"
}
Perić, M., Kyne, S. H., Gruden, M., Rodić, M., Jeremić, D., Stanković, D.,& Brčeski, I.. (2019). Synthesis, structural and DFT analysis of a binuclear nickel(II) complex with the 1,4-bis[2-[2-(diphenylphosphino)benzylidene]]phthalazinylhydrazone ligand. in Monatshefte fur Chemie
Springer-Verlag GmbH Austria., 150(7), 1241-1248.
https://doi.org/10.1007/s00706-019-02405-7
Perić M, Kyne SH, Gruden M, Rodić M, Jeremić D, Stanković D, Brčeski I. Synthesis, structural and DFT analysis of a binuclear nickel(II) complex with the 1,4-bis[2-[2-(diphenylphosphino)benzylidene]]phthalazinylhydrazone ligand. in Monatshefte fur Chemie. 2019;150(7):1241-1248.
doi:10.1007/s00706-019-02405-7 .
Perić, Marko, Kyne, Sara H., Gruden, Maja, Rodić, Marko, Jeremić, Dejan, Stanković, Dalibor, Brčeski, Ilija, "Synthesis, structural and DFT analysis of a binuclear nickel(II) complex with the 1,4-bis[2-[2-(diphenylphosphino)benzylidene]]phthalazinylhydrazone ligand" in Monatshefte fur Chemie, 150, no. 7 (2019):1241-1248,
https://doi.org/10.1007/s00706-019-02405-7 . .
1
1

Highly-efficient N-arylation of imidazole catalyzed by Cu(II) complexes with quaternary ammonium-functionalized 2-acetylpyridine acylhydrazone

Milenković, Milica R.; Papastavrou, Agyro T.; Radanović, Dušanka D.; Pevec, Andrej; Jagličić, Zvonko; Zlatar, Matija; Gruden-Pavlović, Maja; Vougioukalakis, Georgios C.; Turel, Iztok; Anđelković, Katarina K.; Čobeljić, Božidar

(Elsevier, 2019)

TY  - JOUR
AU  - Milenković, Milica R.
AU  - Papastavrou, Agyro T.
AU  - Radanović, Dušanka D.
AU  - Pevec, Andrej
AU  - Jagličić, Zvonko
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Vougioukalakis, Georgios C.
AU  - Turel, Iztok
AU  - Anđelković, Katarina K.
AU  - Čobeljić, Božidar
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2865
AB  - The reaction of (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-aminium-chloride (HLCl) with copper(II) perchlorate led to mononuclear [CuLCl]ClO 4 complex (1). The same reaction with excess of sodium azide gives dinuclear azido double end-on bridged Cu(II) complex [Cu 2 L 2 (μ- 1,1 -N 3 ) 2 ](ClO 4 ) 2 (2). In both complexes hydrazone ligand is NNO coordinated in monodeprotonated formally neutral zwitter-ionic form. Complexes were characterized by elemental analysis, IR spectroscopy and single-crystal X-ray crystallography. Variable‐temperature magnetic susceptibility measurements for dinuclear Cu(II) complex showed intra-dimer ferromagnetic coupling between Cu(II) ions (J = 7.4 cm −1 ). DFT-BS calculations provided explanation for magnetic properties of dinuclear Cu(II) complex. Both complexes were shown to highly efficiently catalyze the N-arylation of imidazole and benzimidazole with electron-poor or electron-rich aryl iodides, under user-friendly and sustainable conditions.
PB  - Elsevier
T2  - Polyhedron
T1  - Highly-efficient N-arylation of imidazole catalyzed by Cu(II) complexes with quaternary ammonium-functionalized 2-acetylpyridine acylhydrazone
VL  - 165
SP  - 22
EP  - 30
DO  - 10.1016/j.poly.2019.03.001
ER  - 
@article{
author = "Milenković, Milica R. and Papastavrou, Agyro T. and Radanović, Dušanka D. and Pevec, Andrej and Jagličić, Zvonko and Zlatar, Matija and Gruden-Pavlović, Maja and Vougioukalakis, Georgios C. and Turel, Iztok and Anđelković, Katarina K. and Čobeljić, Božidar",
year = "2019",
abstract = "The reaction of (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-aminium-chloride (HLCl) with copper(II) perchlorate led to mononuclear [CuLCl]ClO 4 complex (1). The same reaction with excess of sodium azide gives dinuclear azido double end-on bridged Cu(II) complex [Cu 2 L 2 (μ- 1,1 -N 3 ) 2 ](ClO 4 ) 2 (2). In both complexes hydrazone ligand is NNO coordinated in monodeprotonated formally neutral zwitter-ionic form. Complexes were characterized by elemental analysis, IR spectroscopy and single-crystal X-ray crystallography. Variable‐temperature magnetic susceptibility measurements for dinuclear Cu(II) complex showed intra-dimer ferromagnetic coupling between Cu(II) ions (J = 7.4 cm −1 ). DFT-BS calculations provided explanation for magnetic properties of dinuclear Cu(II) complex. Both complexes were shown to highly efficiently catalyze the N-arylation of imidazole and benzimidazole with electron-poor or electron-rich aryl iodides, under user-friendly and sustainable conditions.",
publisher = "Elsevier",
journal = "Polyhedron",
title = "Highly-efficient N-arylation of imidazole catalyzed by Cu(II) complexes with quaternary ammonium-functionalized 2-acetylpyridine acylhydrazone",
volume = "165",
pages = "22-30",
doi = "10.1016/j.poly.2019.03.001"
}
Milenković, M. R., Papastavrou, A. T., Radanović, D. D., Pevec, A., Jagličić, Z., Zlatar, M., Gruden-Pavlović, M., Vougioukalakis, G. C., Turel, I., Anđelković, K. K.,& Čobeljić, B.. (2019). Highly-efficient N-arylation of imidazole catalyzed by Cu(II) complexes with quaternary ammonium-functionalized 2-acetylpyridine acylhydrazone. in Polyhedron
Elsevier., 165, 22-30.
https://doi.org/10.1016/j.poly.2019.03.001
Milenković MR, Papastavrou AT, Radanović DD, Pevec A, Jagličić Z, Zlatar M, Gruden-Pavlović M, Vougioukalakis GC, Turel I, Anđelković KK, Čobeljić B. Highly-efficient N-arylation of imidazole catalyzed by Cu(II) complexes with quaternary ammonium-functionalized 2-acetylpyridine acylhydrazone. in Polyhedron. 2019;165:22-30.
doi:10.1016/j.poly.2019.03.001 .
Milenković, Milica R., Papastavrou, Agyro T., Radanović, Dušanka D., Pevec, Andrej, Jagličić, Zvonko, Zlatar, Matija, Gruden-Pavlović, Maja, Vougioukalakis, Georgios C., Turel, Iztok, Anđelković, Katarina K., Čobeljić, Božidar, "Highly-efficient N-arylation of imidazole catalyzed by Cu(II) complexes with quaternary ammonium-functionalized 2-acetylpyridine acylhydrazone" in Polyhedron, 165 (2019):22-30,
https://doi.org/10.1016/j.poly.2019.03.001 . .
1
10
11
11

The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States

Stepanović, Stepan; Zlatar, Matija; Swart, Marcel; Gruden, Maja

(American Chemical Society, 2019)

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 . .
4
2
2
2

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

Stepanović, Stepan; Zlatar, Matija; Swart, Marcel; Gruden, Maja

(American Chemical Society, 2019)

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
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"
}
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..
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;..
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).

The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States

Stepanović, Stepan; Zlatar, Matija; Swart, Marcel; Gruden, Maja

(American Chemical Society, 2019)

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 . .
4
2
2
2

Calculation of the Jahn-Teller parameters with DFT

Zlatar, Matija; Gruden, Maja

(Serbian Chemical Society, 2019)

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 . .
1
2
2