TY  - CONF
AU  - Perić, Marko
AU  - Vuković, George
AU  - Knežević, Sanja
AU  - Nikolić, Milan
AU  - Šuljagić, Marija
AU  - Anđelković, Ljubica
AU  - Nenadović, Snežana
AU  - Ivanović, Marija
AU  - Mirković, Miljana
AU  - Pavlović, Vladmir B.
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6022
AB  - Radiation shielding is a crucial precautionary measure in decreasing the dose of exposure medical personnel experience. The physical dimensions of these shields, specifically thickness and shape, are dependent on the type of radiation, energy and specific radioactivity. Currently, the most common radiation shielding equipment is made of lead, tungsten or uranium. Although these heavy metals have favorable shielding properties against ionizing radiation, protective garments such as lead aprons are heavy to wear and can pose significant health risks. Taking this into account, the primary goal of this study is to understand the radiation shielding properties of lead-free polymer geopolymer-polyurethane based composites. The geopolymer was synthesized using an 80%-20% mixture of fly ash and a bio-polyol substrate which was subsequently homogenized using MDI44. As a result, 6 samples of the geopolymer-polyurethane based composites were fabricated of which 5 were 90%-10% compositions between the mixture and varying concentrations of BaSO4 and Bi2O3 respectively. The last sample consisted of the pure fly ash/bio-polyol mixture. XRF and ICP analysis was used to chemically characterize the fly ash. The composite structures were analyzed using XRD, while the microstructural morphology was investigated using SEM techniques. Utilizing an energy-dispersive x-ray spectrometer (EDS), elemental abundance and agglomerating behavior was analyzed for each composite variant. The X-ray attenuation measurements pointed out that the obtained composites have the potential for a design of lead-free protective clothing against X-ray shielding in medical applications.
PB  - Bucharest: SRMNIM
C3  - Abstracts E-Book, 10th Balkan Congress of Nuclear Medicine & 5th Romanian Congress of Nuclear Medicine, 15-18 March, 2023, Bucharest, Romania
T1  - Lead Free Polymer Composites for Radiation Shielding
SP  - 17
SP  - 17
UR  - https://hdl.handle.net/21.15107/rcub_cer_6022
ER  - 

@conference{
author = "Perić, Marko and Vuković, George and Knežević, Sanja and Nikolić, Milan and Šuljagić, Marija and Anđelković, Ljubica and Nenadović, Snežana and Ivanović, Marija and Mirković, Miljana and Pavlović, Vladmir B.",
year = "2023",
abstract = "Radiation shielding is a crucial precautionary measure in decreasing the dose of exposure medical personnel experience. The physical dimensions of these shields, specifically thickness and shape, are dependent on the type of radiation, energy and specific radioactivity. Currently, the most common radiation shielding equipment is made of lead, tungsten or uranium. Although these heavy metals have favorable shielding properties against ionizing radiation, protective garments such as lead aprons are heavy to wear and can pose significant health risks. Taking this into account, the primary goal of this study is to understand the radiation shielding properties of lead-free polymer geopolymer-polyurethane based composites. The geopolymer was synthesized using an 80%-20% mixture of fly ash and a bio-polyol substrate which was subsequently homogenized using MDI44. As a result, 6 samples of the geopolymer-polyurethane based composites were fabricated of which 5 were 90%-10% compositions between the mixture and varying concentrations of BaSO4 and Bi2O3 respectively. The last sample consisted of the pure fly ash/bio-polyol mixture. XRF and ICP analysis was used to chemically characterize the fly ash. The composite structures were analyzed using XRD, while the microstructural morphology was investigated using SEM techniques. Utilizing an energy-dispersive x-ray spectrometer (EDS), elemental abundance and agglomerating behavior was analyzed for each composite variant. The X-ray attenuation measurements pointed out that the obtained composites have the potential for a design of lead-free protective clothing against X-ray shielding in medical applications.",
publisher = "Bucharest: SRMNIM",
journal = "Abstracts E-Book, 10th Balkan Congress of Nuclear Medicine & 5th Romanian Congress of Nuclear Medicine, 15-18 March, 2023, Bucharest, Romania",
title = "Lead Free Polymer Composites for Radiation Shielding",
pages = "17-17",
url = "https://hdl.handle.net/21.15107/rcub_cer_6022"
}

Perić, M., Vuković, G., Knežević, S., Nikolić, M., Šuljagić, M., Anđelković, L., Nenadović, S., Ivanović, M., Mirković, M.,& Pavlović, V. B.. (2023). Lead Free Polymer Composites for Radiation Shielding. in Abstracts E-Book, 10th Balkan Congress of Nuclear Medicine & 5th Romanian Congress of Nuclear Medicine, 15-18 March, 2023, Bucharest, Romania
Bucharest: SRMNIM., 17.
https://hdl.handle.net/21.15107/rcub_cer_6022

Perić M, Vuković G, Knežević S, Nikolić M, Šuljagić M, Anđelković L, Nenadović S, Ivanović M, Mirković M, Pavlović VB. Lead Free Polymer Composites for Radiation Shielding. in Abstracts E-Book, 10th Balkan Congress of Nuclear Medicine & 5th Romanian Congress of Nuclear Medicine, 15-18 March, 2023, Bucharest, Romania. 2023;:17.
https://hdl.handle.net/21.15107/rcub_cer_6022 .

Perić, Marko, Vuković, George, Knežević, Sanja, Nikolić, Milan, Šuljagić, Marija, Anđelković, Ljubica, Nenadović, Snežana, Ivanović, Marija, Mirković, Miljana, Pavlović, Vladmir B., "Lead Free Polymer Composites for Radiation Shielding" in Abstracts E-Book, 10th Balkan Congress of Nuclear Medicine & 5th Romanian Congress of Nuclear Medicine, 15-18 March, 2023, Bucharest, Romania (2023):17,
https://hdl.handle.net/21.15107/rcub_cer_6022 .

TY  - JOUR
AU  - Lakić, Mladen
AU  - Anđelković, Ljubica
AU  - Šuljagić, Marija
AU  - Vulić, Predrag
AU  - Perić, Marko
AU  - Iskrenović, Predrag
AU  - Krstić, Ivan
AU  - Kuraica, Milorad M.
AU  - Nikolić, Aleksandar S.
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2638
AB  - Light-transmitting measurements of white light and a consequentially chosen laser beam of 655 nm propagating
through citrate- and oleate-coated CoFe2O4, FeFe2O4, and MgFe2O4 nanoparticles under the influence of an
external magnetic field were presented. New experimental settings were developed for the optical study of
ferrites’ behavior in ferrofluid with the applied magnetic field strength within the 30–400 mT range. A magnetic
field-induced change of light transmittance occurred and a precipitation of all studied samples was obtained.
Optical investigations of ferrofluid suspensions revealed that, contrary to the linear aggregates of colloidal
CoFe2O4 and FeFe2O4, spheroidal aggregates were formed in the case of MgFe2O4. In all three cases, the surface
modification resulted in decreased dipole–dipole interactions between ferrite cores, and thus, less precipitates
were noticed. All oleate-coated nanoparticles have demonstrated weaker magnetic responses compared to the
citrate-encapsulated samples. The aggregation of nanoparticles potentially increases cytotoxicity. Regarding
non-linear clustering of MgFe2O4 suspensions, it can be concluded that its excretion from the organism may
likely be easier and faster when used in diagnosis and/or therapy. Therefore, more attention should be paid to
the lowly toxic MgFe2O4 regarding its medical application.
PB  - Elsevier
T2  - Optical Materials
T1  - Optical evidence of magnetic field-induced ferrofluid aggregation: Comparison of cobalt ferrite, magnetite, and magnesium ferrite
VL  - 91
SP  - 279
EP  - 285
DO  - 10.1016/j.optmat.2019.03.031
ER  - 

@article{
author = "Lakić, Mladen and Anđelković, Ljubica and Šuljagić, Marija and Vulić, Predrag and Perić, Marko and Iskrenović, Predrag and Krstić, Ivan and Kuraica, Milorad M. and Nikolić, Aleksandar S.",
year = "2019",
abstract = "Light-transmitting measurements of white light and a consequentially chosen laser beam of 655 nm propagating
through citrate- and oleate-coated CoFe2O4, FeFe2O4, and MgFe2O4 nanoparticles under the influence of an
external magnetic field were presented. New experimental settings were developed for the optical study of
ferrites’ behavior in ferrofluid with the applied magnetic field strength within the 30–400 mT range. A magnetic
field-induced change of light transmittance occurred and a precipitation of all studied samples was obtained.
Optical investigations of ferrofluid suspensions revealed that, contrary to the linear aggregates of colloidal
CoFe2O4 and FeFe2O4, spheroidal aggregates were formed in the case of MgFe2O4. In all three cases, the surface
modification resulted in decreased dipole–dipole interactions between ferrite cores, and thus, less precipitates
were noticed. All oleate-coated nanoparticles have demonstrated weaker magnetic responses compared to the
citrate-encapsulated samples. The aggregation of nanoparticles potentially increases cytotoxicity. Regarding
non-linear clustering of MgFe2O4 suspensions, it can be concluded that its excretion from the organism may
likely be easier and faster when used in diagnosis and/or therapy. Therefore, more attention should be paid to
the lowly toxic MgFe2O4 regarding its medical application.",
publisher = "Elsevier",
journal = "Optical Materials",
title = "Optical evidence of magnetic field-induced ferrofluid aggregation: Comparison of cobalt ferrite, magnetite, and magnesium ferrite",
volume = "91",
pages = "279-285",
doi = "10.1016/j.optmat.2019.03.031"
}

Lakić, M., Anđelković, L., Šuljagić, M., Vulić, P., Perić, M., Iskrenović, P., Krstić, I., Kuraica, M. M.,& Nikolić, A. S.. (2019). Optical evidence of magnetic field-induced ferrofluid aggregation: Comparison of cobalt ferrite, magnetite, and magnesium ferrite. in Optical Materials
Elsevier., 91, 279-285.
https://doi.org/10.1016/j.optmat.2019.03.031

Lakić M, Anđelković L, Šuljagić M, Vulić P, Perić M, Iskrenović P, Krstić I, Kuraica MM, Nikolić AS. Optical evidence of magnetic field-induced ferrofluid aggregation: Comparison of cobalt ferrite, magnetite, and magnesium ferrite. in Optical Materials. 2019;91:279-285.
doi:10.1016/j.optmat.2019.03.031 .

Lakić, Mladen, Anđelković, Ljubica, Šuljagić, Marija, Vulić, Predrag, Perić, Marko, Iskrenović, Predrag, Krstić, Ivan, Kuraica, Milorad M., Nikolić, Aleksandar S., "Optical evidence of magnetic field-induced ferrofluid aggregation: Comparison of cobalt ferrite, magnetite, and magnesium ferrite" in Optical Materials, 91 (2019):279-285,
https://doi.org/10.1016/j.optmat.2019.03.031 . .

TY  - JOUR
AU  - Lakić, Mladen
AU  - Anđelković, Ljubica
AU  - Šuljagić, Marija
AU  - Vulić, Predrag
AU  - Perić, Marko
AU  - Iskrenović, Predrag
AU  - Krstić, Ivan
AU  - Kuraica, Milorad M.
AU  - Nikolić, Aleksandar S.
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2638
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2657
AB  - Light-transmitting measurements of white light and a consequentially chosen laser beam of 655 nm propagatingthrough citrate- and oleate-coated CoFe2O4, FeFe2O4, and MgFe2O4 nanoparticles under the influence of anexternal magnetic field were presented. New experimental settings were developed for the optical study offerrites’ behavior in ferrofluid with the applied magnetic field strength within the 30–400 mT range. A magneticfield-induced change of light transmittance occurred and a precipitation of all studied samples was obtained.Optical investigations of ferrofluid suspensions revealed that, contrary to the linear aggregates of colloidalCoFe2O4 and FeFe2O4, spheroidal aggregates were formed in the case of MgFe2O4. In all three cases, the surfacemodification resulted in decreased dipole–dipole interactions between ferrite cores, and thus, less precipitateswere noticed. All oleate-coated nanoparticles have demonstrated weaker magnetic responses compared to thecitrate-encapsulated samples. The aggregation of nanoparticles potentially increases cytotoxicity. Regardingnon-linear clustering of MgFe2O4 suspensions, it can be concluded that its excretion from the organism maylikely be easier and faster when used in diagnosis and/or therapy. Therefore, more attention should be paid tothe lowly toxic MgFe2O4 regarding its medical application.
PB  - Elsevier
T2  - Optical Materials
T1  - Optical evidence of magnetic field-induced ferrofluid aggregation: Comparison of cobalt ferrite, magnetite, and magnesium ferrite
VL  - 91
SP  - 279
EP  - 285
DO  - 10.1016/j.optmat.2019.03.031
ER  - 

@article{
author = "Lakić, Mladen and Anđelković, Ljubica and Šuljagić, Marija and Vulić, Predrag and Perić, Marko and Iskrenović, Predrag and Krstić, Ivan and Kuraica, Milorad M. and Nikolić, Aleksandar S.",
year = "2019",
abstract = "Light-transmitting measurements of white light and a consequentially chosen laser beam of 655 nm propagatingthrough citrate- and oleate-coated CoFe2O4, FeFe2O4, and MgFe2O4 nanoparticles under the influence of anexternal magnetic field were presented. New experimental settings were developed for the optical study offerrites’ behavior in ferrofluid with the applied magnetic field strength within the 30–400 mT range. A magneticfield-induced change of light transmittance occurred and a precipitation of all studied samples was obtained.Optical investigations of ferrofluid suspensions revealed that, contrary to the linear aggregates of colloidalCoFe2O4 and FeFe2O4, spheroidal aggregates were formed in the case of MgFe2O4. In all three cases, the surfacemodification resulted in decreased dipole–dipole interactions between ferrite cores, and thus, less precipitateswere noticed. All oleate-coated nanoparticles have demonstrated weaker magnetic responses compared to thecitrate-encapsulated samples. The aggregation of nanoparticles potentially increases cytotoxicity. Regardingnon-linear clustering of MgFe2O4 suspensions, it can be concluded that its excretion from the organism maylikely be easier and faster when used in diagnosis and/or therapy. Therefore, more attention should be paid tothe lowly toxic MgFe2O4 regarding its medical application.",
publisher = "Elsevier",
journal = "Optical Materials",
title = "Optical evidence of magnetic field-induced ferrofluid aggregation: Comparison of cobalt ferrite, magnetite, and magnesium ferrite",
volume = "91",
pages = "279-285",
doi = "10.1016/j.optmat.2019.03.031"
}

Lakić, M., Anđelković, L., Šuljagić, M., Vulić, P., Perić, M., Iskrenović, P., Krstić, I., Kuraica, M. M.,& Nikolić, A. S.. (2019). Optical evidence of magnetic field-induced ferrofluid aggregation: Comparison of cobalt ferrite, magnetite, and magnesium ferrite. in Optical Materials
Elsevier., 91, 279-285.
https://doi.org/10.1016/j.optmat.2019.03.031

Lakić M, Anđelković L, Šuljagić M, Vulić P, Perić M, Iskrenović P, Krstić I, Kuraica MM, Nikolić AS. Optical evidence of magnetic field-induced ferrofluid aggregation: Comparison of cobalt ferrite, magnetite, and magnesium ferrite. in Optical Materials. 2019;91:279-285.
doi:10.1016/j.optmat.2019.03.031 .

Lakić, Mladen, Anđelković, Ljubica, Šuljagić, Marija, Vulić, Predrag, Perić, Marko, Iskrenović, Predrag, Krstić, Ivan, Kuraica, Milorad M., Nikolić, Aleksandar S., "Optical evidence of magnetic field-induced ferrofluid aggregation: Comparison of cobalt ferrite, magnetite, and magnesium ferrite" in Optical Materials, 91 (2019):279-285,
https://doi.org/10.1016/j.optmat.2019.03.031 . .

TY  - JOUR
AU  - Ðurđić, Slađana
AU  - Stanković, V.
AU  - Perić, Marko
AU  - Ognjanović, Miloš
AU  - Šovrc, Ľubomír
AU  - Mutić, Jelena
AU  - Stanković, Dalibor
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3253
AB  - In present work boron doped diamond (BDD) electrode was applied for studying electrochemical behavior, as well as for quantitative determination of natural alkaloid, tubocurarine (arrow poison/ TUB). Electrochemical behavior was investigated using several organic solvents and aqueous buffers, at different pHs, as supporting electrolytes. After selection of the most appropriate supporting electrolyte and investigation of its electrochemical behavior, analytical procedures for quantitative analysis of TUB were developed in an acetonitrile/methanol (80:20) mixture and in 1 mol L−1 nitric acid, which had linear quantification ranges from 4 × 10−6 to 1 × 10−4 mol L−1 (LOD = 3.07 × 10−6 mol L−1) and 4 × 10−6 to 9 × 10−5 mol L−1 (LOD = 2.45 × 10−6 mol L−1 and 5.28 × 10−7 mol L−1, depending on the selected peak), respectively. The oxidation mechanism of TUB was proposed from the theoretical aspect. Remarkable selectivity and good sensitivity were obtained after the TUB quantification method was optimized, allowing application of the developed method for TUB quantification in biological fluids, with excellent reproducibility, accuracy and precision.
PB  - Electrochemical Society Inc.
T2  - Journal of the Electrochemical Society
T1  - Electrochemistry of the arrow poison, tubocurarine, using boron doped diamond electrode: Experimental and theoretical approaches
VL  - 166
IS  - 14
SP  - G157
EP  - G161
DO  - 10.1149/2.1241914jes
ER  - 

@article{
author = "Ðurđić, Slađana and Stanković, V. and Perić, Marko and Ognjanović, Miloš and Šovrc, Ľubomír and Mutić, Jelena and Stanković, Dalibor",
year = "2019",
abstract = "In present work boron doped diamond (BDD) electrode was applied for studying electrochemical behavior, as well as for quantitative determination of natural alkaloid, tubocurarine (arrow poison/ TUB). Electrochemical behavior was investigated using several organic solvents and aqueous buffers, at different pHs, as supporting electrolytes. After selection of the most appropriate supporting electrolyte and investigation of its electrochemical behavior, analytical procedures for quantitative analysis of TUB were developed in an acetonitrile/methanol (80:20) mixture and in 1 mol L−1 nitric acid, which had linear quantification ranges from 4 × 10−6 to 1 × 10−4 mol L−1 (LOD = 3.07 × 10−6 mol L−1) and 4 × 10−6 to 9 × 10−5 mol L−1 (LOD = 2.45 × 10−6 mol L−1 and 5.28 × 10−7 mol L−1, depending on the selected peak), respectively. The oxidation mechanism of TUB was proposed from the theoretical aspect. Remarkable selectivity and good sensitivity were obtained after the TUB quantification method was optimized, allowing application of the developed method for TUB quantification in biological fluids, with excellent reproducibility, accuracy and precision.",
publisher = "Electrochemical Society Inc.",
journal = "Journal of the Electrochemical Society",
title = "Electrochemistry of the arrow poison, tubocurarine, using boron doped diamond electrode: Experimental and theoretical approaches",
volume = "166",
number = "14",
pages = "G157-G161",
doi = "10.1149/2.1241914jes"
}

Ðurđić, S., Stanković, V., Perić, M., Ognjanović, M., Šovrc, Ľ., Mutić, J.,& Stanković, D.. (2019). Electrochemistry of the arrow poison, tubocurarine, using boron doped diamond electrode: Experimental and theoretical approaches. in Journal of the Electrochemical Society
Electrochemical Society Inc.., 166(14), G157-G161.
https://doi.org/10.1149/2.1241914jes

Ðurđić S, Stanković V, Perić M, Ognjanović M, Šovrc Ľ, Mutić J, Stanković D. Electrochemistry of the arrow poison, tubocurarine, using boron doped diamond electrode: Experimental and theoretical approaches. in Journal of the Electrochemical Society. 2019;166(14):G157-G161.
doi:10.1149/2.1241914jes .

Ðurđić, Slađana, Stanković, V., Perić, Marko, Ognjanović, Miloš, Šovrc, Ľubomír, Mutić, Jelena, Stanković, Dalibor, "Electrochemistry of the arrow poison, tubocurarine, using boron doped diamond electrode: Experimental and theoretical approaches" in Journal of the Electrochemical Society, 166, no. 14 (2019):G157-G161,
https://doi.org/10.1149/2.1241914jes . .

TY  - CONF
AU  - Anđelković, Ljubica
AU  - Lakić, Mladen
AU  - Kuraica, Milorad M.
AU  - Zlatar, Matija
AU  - Perić, Marko
AU  - Nikolić, Aleksandar S.
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5889
AB  - Light transmitting measuerements of white light and laser beam propagating through FeFe2O4, CoFe2O4, and MgFe2O4 nanoparticles coated with citric and oleic acid, under the influence of an external magnetic field in the range of 30-400 mT, were presented. Under the influence of external magnetic field, the change of transmittance occured and a precipitation of all studied samples was obtained. To the best of our knowledge, the field-induced precipitation effect of ferrites was not analysed so far and its significance and the influence on the further laser treatment of the patients previously  exposed to the ferrite-based MRI agents is not well recognized. This should be of great importance, since neglecting of the precipitation would lead ti inapropriate response when patients are treated by diagnostic and therapy methods.
PB  - Skopje: Society of the chemists and technologists of Macedonia
C3  - Book of abstracts, XII Students' Congress of the Society of Chemists and Technologists of Macedonia, October 12-14, 2017, Skopje, Macedonia
T1  - Precipitation effect of ferrofluids under the influence of the external magnetic field
SP  - 19
EP  - 19
UR  - https://hdl.handle.net/21.15107/rcub_cer_5889
ER  - 

@conference{
author = "Anđelković, Ljubica and Lakić, Mladen and Kuraica, Milorad M. and Zlatar, Matija and Perić, Marko and Nikolić, Aleksandar S.",
year = "2017",
abstract = "Light transmitting measuerements of white light and laser beam propagating through FeFe2O4, CoFe2O4, and MgFe2O4 nanoparticles coated with citric and oleic acid, under the influence of an external magnetic field in the range of 30-400 mT, were presented. Under the influence of external magnetic field, the change of transmittance occured and a precipitation of all studied samples was obtained. To the best of our knowledge, the field-induced precipitation effect of ferrites was not analysed so far and its significance and the influence on the further laser treatment of the patients previously  exposed to the ferrite-based MRI agents is not well recognized. This should be of great importance, since neglecting of the precipitation would lead ti inapropriate response when patients are treated by diagnostic and therapy methods.",
publisher = "Skopje: Society of the chemists and technologists of Macedonia",
journal = "Book of abstracts, XII Students' Congress of the Society of Chemists and Technologists of Macedonia, October 12-14, 2017, Skopje, Macedonia",
title = "Precipitation effect of ferrofluids under the influence of the external magnetic field",
pages = "19-19",
url = "https://hdl.handle.net/21.15107/rcub_cer_5889"
}

Anđelković, L., Lakić, M., Kuraica, M. M., Zlatar, M., Perić, M.,& Nikolić, A. S.. (2017). Precipitation effect of ferrofluids under the influence of the external magnetic field. in Book of abstracts, XII Students' Congress of the Society of Chemists and Technologists of Macedonia, October 12-14, 2017, Skopje, Macedonia
Skopje: Society of the chemists and technologists of Macedonia., 19-19.
https://hdl.handle.net/21.15107/rcub_cer_5889

Anđelković L, Lakić M, Kuraica MM, Zlatar M, Perić M, Nikolić AS. Precipitation effect of ferrofluids under the influence of the external magnetic field. in Book of abstracts, XII Students' Congress of the Society of Chemists and Technologists of Macedonia, October 12-14, 2017, Skopje, Macedonia. 2017;:19-19.
https://hdl.handle.net/21.15107/rcub_cer_5889 .

Anđelković, Ljubica, Lakić, Mladen, Kuraica, Milorad M., Zlatar, Matija, Perić, Marko, Nikolić, Aleksandar S., "Precipitation effect of ferrofluids under the influence of the external magnetic field" in Book of abstracts, XII Students' Congress of the Society of Chemists and Technologists of Macedonia, October 12-14, 2017, Skopje, Macedonia (2017):19-19,
https://hdl.handle.net/21.15107/rcub_cer_5889 .

TY  - JOUR
AU  - Vlahović, Filip
AU  - Perić, Marko
AU  - Gruden-Pavlović, Maja
AU  - Zlatar, Matija
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1658
AB  - Herein, we present the systematic, comparative computational study of the d - d transitions in a series of first row transition metal hexaaqua complexes, [M(H2O)(6)](n+) (M2+/3+ = V2+/3+, Cr2+/3+, Mn2+/3+, Fe2+/3+, Co2+/3+, Ni2+) by the means of Time-dependent Density Functional Theory (TD-DFT) and Ligand Field Density Functional Theory (LF-DFT). Influence of various exchange-correlation (XC) approximations have been studied, and results have been compared to the experimental transition energies, as well as, to the previous high-level ab initio calculations. TD-DFT gives satisfactory results in the cases of d(2), d(4), and low-spin d(6) complexes, but fails in the cases when transitions depend only on the ligand field splitting, and for states with strong character of double excitation. LF-DFT, as a non-empirical approach to the ligand field theory, takes into account in a balanced way both dynamic and non-dynamic correlation effects and hence accurately describes the multiplets of transition metal complexes, even in difficult cases such as sextet-quartet splitting in d(5) complexes. Use of the XC functionals designed for the accurate description of the spin-state splitting, e.g., OPBE, OPBE0, or SSB-D, is found to be crucial for proper prediction of the spin-forbidden excitations by LF-DFT. It is shown that LF-DFT is a valuable alternative to both TD-DFT and ab initio methods.
PB  - Amer Inst Physics, Melville
T2  - Journal of Chemical Physics
T1  - Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes
VL  - 142
IS  - 21
SP  - 214111
DO  - 10.1063/1.4922111
ER  - 

@article{
author = "Vlahović, Filip and Perić, Marko and Gruden-Pavlović, Maja and Zlatar, Matija",
year = "2015",
abstract = "Herein, we present the systematic, comparative computational study of the d - d transitions in a series of first row transition metal hexaaqua complexes, [M(H2O)(6)](n+) (M2+/3+ = V2+/3+, Cr2+/3+, Mn2+/3+, Fe2+/3+, Co2+/3+, Ni2+) by the means of Time-dependent Density Functional Theory (TD-DFT) and Ligand Field Density Functional Theory (LF-DFT). Influence of various exchange-correlation (XC) approximations have been studied, and results have been compared to the experimental transition energies, as well as, to the previous high-level ab initio calculations. TD-DFT gives satisfactory results in the cases of d(2), d(4), and low-spin d(6) complexes, but fails in the cases when transitions depend only on the ligand field splitting, and for states with strong character of double excitation. LF-DFT, as a non-empirical approach to the ligand field theory, takes into account in a balanced way both dynamic and non-dynamic correlation effects and hence accurately describes the multiplets of transition metal complexes, even in difficult cases such as sextet-quartet splitting in d(5) complexes. Use of the XC functionals designed for the accurate description of the spin-state splitting, e.g., OPBE, OPBE0, or SSB-D, is found to be crucial for proper prediction of the spin-forbidden excitations by LF-DFT. It is shown that LF-DFT is a valuable alternative to both TD-DFT and ab initio methods.",
publisher = "Amer Inst Physics, Melville",
journal = "Journal of Chemical Physics",
title = "Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes",
volume = "142",
number = "21",
pages = "214111",
doi = "10.1063/1.4922111"
}

Vlahović, F., Perić, M., Gruden-Pavlović, M.,& Zlatar, M.. (2015). Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes. in Journal of Chemical Physics
Amer Inst Physics, Melville., 142(21), 214111.
https://doi.org/10.1063/1.4922111

Vlahović F, Perić M, Gruden-Pavlović M, Zlatar M. Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes. in Journal of Chemical Physics. 2015;142(21):214111.
doi:10.1063/1.4922111 .

Vlahović, Filip, Perić, Marko, Gruden-Pavlović, Maja, Zlatar, Matija, "Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes" in Journal of Chemical Physics, 142, no. 21 (2015):214111,
https://doi.org/10.1063/1.4922111 . .

TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Perić, Marko
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1703
AB  - The aromatic/anti-aromatic behavior of the cyclopentadienyl anion (Cp-), bis(eta(5)-cyclopentadienypiron(II) (Fe(Cp)(2)), as well as of the Jahn-Teller (JT) active cyclopentadienyl radical (Cp-center dot) and bis(eta(5)-cyclopentadienyl)cobalt(II) (Co(Cp)(2)) were investigated using density functional theory (DFT) calculations of the nuclear independent chemical shifts (NICS). According to the NICS values, pentagon ring in Fe(Cp)(2) is more aromatic than that of the isolated Cp. The NICS parameters were scanned along the Intrinsic Distortion Path (IDP) for Cp-center dot and Co(Cp)(2) showing anti-aromaticity, which decreased with increasing deviation from the high symmetry D-5h to the low symmetry (LS) C-2v. Changes in the NICS values along the IDP revealed that Co(Cp)(2) in the LS nuclear arrangement has aromatic character, in contrast to the case of Cp-center dot.
PB  - Serbian Chemical Soc, Belgrade
T2  - Journal of the Serbian Chemical Society
T1  - Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene
VL  - 80
IS  - 7
SP  - 877
EP  - 888
DO  - 10.2298/JSC141107025A
ER  - 

@article{
author = "Anđelković, Ljubica and Perić, Marko and Zlatar, Matija and Gruden-Pavlović, Maja",
year = "2015",
abstract = "The aromatic/anti-aromatic behavior of the cyclopentadienyl anion (Cp-), bis(eta(5)-cyclopentadienypiron(II) (Fe(Cp)(2)), as well as of the Jahn-Teller (JT) active cyclopentadienyl radical (Cp-center dot) and bis(eta(5)-cyclopentadienyl)cobalt(II) (Co(Cp)(2)) were investigated using density functional theory (DFT) calculations of the nuclear independent chemical shifts (NICS). According to the NICS values, pentagon ring in Fe(Cp)(2) is more aromatic than that of the isolated Cp. The NICS parameters were scanned along the Intrinsic Distortion Path (IDP) for Cp-center dot and Co(Cp)(2) showing anti-aromaticity, which decreased with increasing deviation from the high symmetry D-5h to the low symmetry (LS) C-2v. Changes in the NICS values along the IDP revealed that Co(Cp)(2) in the LS nuclear arrangement has aromatic character, in contrast to the case of Cp-center dot.",
publisher = "Serbian Chemical Soc, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene",
volume = "80",
number = "7",
pages = "877-888",
doi = "10.2298/JSC141107025A"
}

Anđelković, L., Perić, M., Zlatar, M.,& Gruden-Pavlović, M.. (2015). Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene. in Journal of the Serbian Chemical Society
Serbian Chemical Soc, Belgrade., 80(7), 877-888.
https://doi.org/10.2298/JSC141107025A

Anđelković L, Perić M, Zlatar M, Gruden-Pavlović M. Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene. in Journal of the Serbian Chemical Society. 2015;80(7):877-888.
doi:10.2298/JSC141107025A .

Anđelković, Ljubica, Perić, Marko, Zlatar, Matija, Gruden-Pavlović, Maja, "Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene" in Journal of the Serbian Chemical Society, 80, no. 7 (2015):877-888,
https://doi.org/10.2298/JSC141107025A . .

TY  - JOUR
AU  - Perić, Marko
AU  - Garcia-Fuente, Amador
AU  - Zlatar, Matija
AU  - Daul, Claude
AU  - Stepanović, Stepan
AU  - Garcia-Fernandez, Pablo
AU  - Gruden-Pavlović, Maja
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1730
AB  - In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl](+), [CrTpCl](+), [CoTpCl], and [NiTpCl] complexes, the magnetic anisotropy arises as a consequence of out-of-state spin-orbit coupling, and covalent changes induced by the substitution of hydrogen atoms on the pyrazolyl rings does not lead to drastic changes in the magnetic anisotropy. On the other hand, much larger magnetic anisotropies were predicted in complexes displaying a degenerate ground state, namely [MnTpCl](+) and [FeTpCl], due to in-state spin-orbit coupling. The anisotropy in these systems was shown to be very sensitive to perturbations, for example, chemical substitution and distortions due to the Jahn-Teller effect. We found that by substituting the hydrogen atoms in [MnTpCl](+) and [FeTpCl] by methyl and tert-butyl groups, certain covalent contributions to the magnetic anisotropy energy (MAE) could be controlled, thereby achieving higher values. Moreover, we showed that the selection of ion has important consequences for the symmetry of the ground spin-orbit term, opening the possibility of achieving zero magnetic tunneling even in non-Kramers ions. We have also shown that substitution may also contribute to a quenching of the Jahn-Teller effect, which could significantly reduce the magnetic anisotropy of the complexes studied.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry-A European Journal
T1  - Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation
VL  - 21
IS  - 9
SP  - 3716
EP  - 3726
DO  - 10.1002/chem.201405480
ER  - 

@article{
author = "Perić, Marko and Garcia-Fuente, Amador and Zlatar, Matija and Daul, Claude and Stepanović, Stepan and Garcia-Fernandez, Pablo and Gruden-Pavlović, Maja",
year = "2015",
abstract = "In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl](+), [CrTpCl](+), [CoTpCl], and [NiTpCl] complexes, the magnetic anisotropy arises as a consequence of out-of-state spin-orbit coupling, and covalent changes induced by the substitution of hydrogen atoms on the pyrazolyl rings does not lead to drastic changes in the magnetic anisotropy. On the other hand, much larger magnetic anisotropies were predicted in complexes displaying a degenerate ground state, namely [MnTpCl](+) and [FeTpCl], due to in-state spin-orbit coupling. The anisotropy in these systems was shown to be very sensitive to perturbations, for example, chemical substitution and distortions due to the Jahn-Teller effect. We found that by substituting the hydrogen atoms in [MnTpCl](+) and [FeTpCl] by methyl and tert-butyl groups, certain covalent contributions to the magnetic anisotropy energy (MAE) could be controlled, thereby achieving higher values. Moreover, we showed that the selection of ion has important consequences for the symmetry of the ground spin-orbit term, opening the possibility of achieving zero magnetic tunneling even in non-Kramers ions. We have also shown that substitution may also contribute to a quenching of the Jahn-Teller effect, which could significantly reduce the magnetic anisotropy of the complexes studied.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry-A European Journal",
title = "Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation",
volume = "21",
number = "9",
pages = "3716-3726",
doi = "10.1002/chem.201405480"
}

Perić, M., Garcia-Fuente, A., Zlatar, M., Daul, C., Stepanović, S., Garcia-Fernandez, P.,& Gruden-Pavlović, M.. (2015). Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation. in Chemistry-A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 21(9), 3716-3726.
https://doi.org/10.1002/chem.201405480

Perić M, Garcia-Fuente A, Zlatar M, Daul C, Stepanović S, Garcia-Fernandez P, Gruden-Pavlović M. Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation. in Chemistry-A European Journal. 2015;21(9):3716-3726.
doi:10.1002/chem.201405480 .

Perić, Marko, Garcia-Fuente, Amador, Zlatar, Matija, Daul, Claude, Stepanović, Stepan, Garcia-Fernandez, Pablo, Gruden-Pavlović, Maja, "Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation" in Chemistry-A European Journal, 21, no. 9 (2015):3716-3726,
https://doi.org/10.1002/chem.201405480 . .

TY  - JOUR
AU  - Perić, Marko
AU  - Garcia-Fuente, Amador
AU  - Zlatar, Matija
AU  - Daul, Claude
AU  - Stepanović, Stepan
AU  - Garcia-Fernandez, Pablo
AU  - Gruden-Pavlović, Maja
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2911
AB  - In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl](+), [CrTpCl](+), [CoTpCl], and [NiTpCl] complexes, the magnetic anisotropy arises as a consequence of out-of-state spin-orbit coupling, and covalent changes induced by the substitution of hydrogen atoms on the pyrazolyl rings does not lead to drastic changes in the magnetic anisotropy. On the other hand, much larger magnetic anisotropies were predicted in complexes displaying a degenerate ground state, namely [MnTpCl](+) and [FeTpCl], due to in-state spin-orbit coupling. The anisotropy in these systems was shown to be very sensitive to perturbations, for example, chemical substitution and distortions due to the Jahn-Teller effect. We found that by substituting the hydrogen atoms in [MnTpCl](+) and [FeTpCl] by methyl and tert-butyl groups, certain covalent contributions to the magnetic anisotropy energy (MAE) could be controlled, thereby achieving higher values. Moreover, we showed that the selection of ion has important consequences for the symmetry of the ground spin-orbit term, opening the possibility of achieving zero magnetic tunneling even in non-Kramers ions. We have also shown that substitution may also contribute to a quenching of the Jahn-Teller effect, which could significantly reduce the magnetic anisotropy of the complexes studied.
PB  - Wiley-VCH Verlag Gmbh, Weinheim
T2  - Chemistry-A European Journal
T1  - Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation
VL  - 21
IS  - 9
SP  - 3716
EP  - 3726
DO  - 10.1002/chem.201405480
ER  - 

@article{
author = "Perić, Marko and Garcia-Fuente, Amador and Zlatar, Matija and Daul, Claude and Stepanović, Stepan and Garcia-Fernandez, Pablo and Gruden-Pavlović, Maja",
year = "2015",
abstract = "In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl](+), [CrTpCl](+), [CoTpCl], and [NiTpCl] complexes, the magnetic anisotropy arises as a consequence of out-of-state spin-orbit coupling, and covalent changes induced by the substitution of hydrogen atoms on the pyrazolyl rings does not lead to drastic changes in the magnetic anisotropy. On the other hand, much larger magnetic anisotropies were predicted in complexes displaying a degenerate ground state, namely [MnTpCl](+) and [FeTpCl], due to in-state spin-orbit coupling. The anisotropy in these systems was shown to be very sensitive to perturbations, for example, chemical substitution and distortions due to the Jahn-Teller effect. We found that by substituting the hydrogen atoms in [MnTpCl](+) and [FeTpCl] by methyl and tert-butyl groups, certain covalent contributions to the magnetic anisotropy energy (MAE) could be controlled, thereby achieving higher values. Moreover, we showed that the selection of ion has important consequences for the symmetry of the ground spin-orbit term, opening the possibility of achieving zero magnetic tunneling even in non-Kramers ions. We have also shown that substitution may also contribute to a quenching of the Jahn-Teller effect, which could significantly reduce the magnetic anisotropy of the complexes studied.",
publisher = "Wiley-VCH Verlag Gmbh, Weinheim",
journal = "Chemistry-A European Journal",
title = "Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation",
volume = "21",
number = "9",
pages = "3716-3726",
doi = "10.1002/chem.201405480"
}

Perić, M., Garcia-Fuente, A., Zlatar, M., Daul, C., Stepanović, S., Garcia-Fernandez, P.,& Gruden-Pavlović, M.. (2015). Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation. in Chemistry-A European Journal
Wiley-VCH Verlag Gmbh, Weinheim., 21(9), 3716-3726.
https://doi.org/10.1002/chem.201405480

Perić M, Garcia-Fuente A, Zlatar M, Daul C, Stepanović S, Garcia-Fernandez P, Gruden-Pavlović M. Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation. in Chemistry-A European Journal. 2015;21(9):3716-3726.
doi:10.1002/chem.201405480 .

Perić, Marko, Garcia-Fuente, Amador, Zlatar, Matija, Daul, Claude, Stepanović, Stepan, Garcia-Fernandez, Pablo, Gruden-Pavlović, Maja, "Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation" in Chemistry-A European Journal, 21, no. 9 (2015):3716-3726,
https://doi.org/10.1002/chem.201405480 . .

TY  - JOUR
AU  - Perić, Marko
AU  - Anđelković, Ljubica
AU  - Zlatar, Matija
AU  - Daul, Claude
AU  - Gruden-Pavlović, Maja
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1427
AB  - Density functional theory (DFT) calculations were performed to investigate aromaticity of tetra atomic metalloid clusters, As-4(2-) and Sb-4(2-). The careful analysis of nuclear independent chemical shifts (NICS) revealed strong sigma antiaromatic and week pi aromatic character of investigated species. This unexpected behavior is explained through the analysis of antagonistic paratropic and diatropic contributions, and with detailed adaptive natural density partitioning (AdNDP) analysis. Furthermore, we investigated aromatic/antiaromatic behavior of Jahn-Teller (JT) active species As-4(-) and Sb-4(-). NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) showing strong antiaromaticity which decreases with increasing deviation from D-4h to D-2h symmetry.
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Polyhedron
T1  - DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters
VL  - 80
SP  - 69
EP  - 80
DO  - 10.1016/j.poly.2014.02.005
ER  - 

@article{
author = "Perić, Marko and Anđelković, Ljubica and Zlatar, Matija and Daul, Claude and Gruden-Pavlović, Maja",
year = "2014",
abstract = "Density functional theory (DFT) calculations were performed to investigate aromaticity of tetra atomic metalloid clusters, As-4(2-) and Sb-4(2-). The careful analysis of nuclear independent chemical shifts (NICS) revealed strong sigma antiaromatic and week pi aromatic character of investigated species. This unexpected behavior is explained through the analysis of antagonistic paratropic and diatropic contributions, and with detailed adaptive natural density partitioning (AdNDP) analysis. Furthermore, we investigated aromatic/antiaromatic behavior of Jahn-Teller (JT) active species As-4(-) and Sb-4(-). NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) showing strong antiaromaticity which decreases with increasing deviation from D-4h to D-2h symmetry.",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Polyhedron",
title = "DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters",
volume = "80",
pages = "69-80",
doi = "10.1016/j.poly.2014.02.005"
}

Perić, M., Anđelković, L., Zlatar, M., Daul, C.,& Gruden-Pavlović, M.. (2014). DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters. in Polyhedron
Oxford : Pergamon-Elsevier Science Ltd., 80, 69-80.
https://doi.org/10.1016/j.poly.2014.02.005

Perić M, Anđelković L, Zlatar M, Daul C, Gruden-Pavlović M. DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters. in Polyhedron. 2014;80:69-80.
doi:10.1016/j.poly.2014.02.005 .

Perić, Marko, Anđelković, Ljubica, Zlatar, Matija, Daul, Claude, Gruden-Pavlović, Maja, "DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters" in Polyhedron, 80 (2014):69-80,
https://doi.org/10.1016/j.poly.2014.02.005 . .

TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Perić, Marko
AU  - Zlatar, Matija
AU  - Garcia-Fernandez, Pablo
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1501
AB  - Magnetic molecules that present a slow decay of their magnetization (molecular magnets) are very interesting both from a fundamental and applied points of view. While many approaches focus strongly on finding systems with strong magnetic anisotropy giving rise to large spin-reversal barriers, less is known on the behavior of magnetic tunnelling, which is also a fundamental component of molecular magnet behavior. In this work, we propose a model to describe both the spin-reversal barrier and magnetic tunnelling in Ni(II) trigonal bipyramidal complexes, which could be easily extended to other transitionmetal systems. Based on this model, we show the criteria that lead to the optimal complexes to find molecular magnet behavior. We test our proposal with multi-reference configuration-interaction (MRCI) and ligand-field-density-functional-theory (LF-DFT) first-principles calculations applied over several families of mononuclear Ni(II) complexes. As a salient result, we find that the complex [NiCl3(Hdabco)(2)](+) (dabco is 1,4-diazabicyclo[2.2.2]-octane) displays both a very large magnetic anisotropy energy, 524 cm(-1), and a small tunnelling splitting, 0.2 cm(-1), when compared to other systems containing the same metal. We expect molecular magnet behaviour to be observed when small magnetic fields are employed to disrupt tunnelling. These values are reached due to the choice of ligands that favor a complete destruction of the Jahn-Teller distortions through spin-orbit coupling and an unquenched orbital momentum.
PB  - Royal Soc Chemistry, Cambridge
T2  - Chemical Science
T1  - Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior
VL  - 5
IS  - 4
SP  - 1453
EP  - 1462
DO  - 10.1039/c3sc52984c
ER  - 

@article{
author = "Gruden-Pavlović, Maja and Perić, Marko and Zlatar, Matija and Garcia-Fernandez, Pablo",
year = "2014",
abstract = "Magnetic molecules that present a slow decay of their magnetization (molecular magnets) are very interesting both from a fundamental and applied points of view. While many approaches focus strongly on finding systems with strong magnetic anisotropy giving rise to large spin-reversal barriers, less is known on the behavior of magnetic tunnelling, which is also a fundamental component of molecular magnet behavior. In this work, we propose a model to describe both the spin-reversal barrier and magnetic tunnelling in Ni(II) trigonal bipyramidal complexes, which could be easily extended to other transitionmetal systems. Based on this model, we show the criteria that lead to the optimal complexes to find molecular magnet behavior. We test our proposal with multi-reference configuration-interaction (MRCI) and ligand-field-density-functional-theory (LF-DFT) first-principles calculations applied over several families of mononuclear Ni(II) complexes. As a salient result, we find that the complex [NiCl3(Hdabco)(2)](+) (dabco is 1,4-diazabicyclo[2.2.2]-octane) displays both a very large magnetic anisotropy energy, 524 cm(-1), and a small tunnelling splitting, 0.2 cm(-1), when compared to other systems containing the same metal. We expect molecular magnet behaviour to be observed when small magnetic fields are employed to disrupt tunnelling. These values are reached due to the choice of ligands that favor a complete destruction of the Jahn-Teller distortions through spin-orbit coupling and an unquenched orbital momentum.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Chemical Science",
title = "Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior",
volume = "5",
number = "4",
pages = "1453-1462",
doi = "10.1039/c3sc52984c"
}

Gruden-Pavlović, M., Perić, M., Zlatar, M.,& Garcia-Fernandez, P.. (2014). Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior. in Chemical Science
Royal Soc Chemistry, Cambridge., 5(4), 1453-1462.
https://doi.org/10.1039/c3sc52984c

Gruden-Pavlović M, Perić M, Zlatar M, Garcia-Fernandez P. Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior. in Chemical Science. 2014;5(4):1453-1462.
doi:10.1039/c3sc52984c .

Gruden-Pavlović, Maja, Perić, Marko, Zlatar, Matija, Garcia-Fernandez, Pablo, "Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior" in Chemical Science, 5, no. 4 (2014):1453-1462,
https://doi.org/10.1039/c3sc52984c . .

TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Stepanović, Stepan
AU  - Perić, Marko
AU  - Güell, Mireia
AU  - Swart, Marcel
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1558
AB  - Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn-Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
VL  - 16
IS  - 28
SP  - 14514
EP  - 14522
DO  - 10.1039/c3cp55488k
ER  - 

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

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

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

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

TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Perić, Marko
AU  - Zlatar, Matija
AU  - Garcia-Fernandez, Pablo
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2912
AB  - Magnetic molecules that present a slow decay of their magnetization (molecular magnets) are very interesting both from a fundamental and applied points of view. While many approaches focus strongly on finding systems with strong magnetic anisotropy giving rise to large spin-reversal barriers, less is known on the behavior of magnetic tunnelling, which is also a fundamental component of molecular magnet behavior. In this work, we propose a model to describe both the spin-reversal barrier and magnetic tunnelling in Ni(II) trigonal bipyramidal complexes, which could be easily extended to other transitionmetal systems. Based on this model, we show the criteria that lead to the optimal complexes to find molecular magnet behavior. We test our proposal with multi-reference configuration-interaction (MRCI) and ligand-field-density-functional-theory (LF-DFT) first-principles calculations applied over several families of mononuclear Ni(II) complexes. As a salient result, we find that the complex [NiCl3(Hdabco)(2)](+) (dabco is 1,4-diazabicyclo[2.2.2]-octane) displays both a very large magnetic anisotropy energy, 524 cm(-1), and a small tunnelling splitting, 0.2 cm(-1), when compared to other systems containing the same metal. We expect molecular magnet behaviour to be observed when small magnetic fields are employed to disrupt tunnelling. These values are reached due to the choice of ligands that favor a complete destruction of the Jahn-Teller distortions through spin-orbit coupling and an unquenched orbital momentum.
PB  - Royal Soc Chemistry, Cambridge
T2  - Chemical Science
T1  - Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior
VL  - 5
IS  - 4
SP  - 1453
EP  - 1462
DO  - 10.1039/c3sc52984c
ER  - 

@article{
author = "Gruden-Pavlović, Maja and Perić, Marko and Zlatar, Matija and Garcia-Fernandez, Pablo",
year = "2014",
abstract = "Magnetic molecules that present a slow decay of their magnetization (molecular magnets) are very interesting both from a fundamental and applied points of view. While many approaches focus strongly on finding systems with strong magnetic anisotropy giving rise to large spin-reversal barriers, less is known on the behavior of magnetic tunnelling, which is also a fundamental component of molecular magnet behavior. In this work, we propose a model to describe both the spin-reversal barrier and magnetic tunnelling in Ni(II) trigonal bipyramidal complexes, which could be easily extended to other transitionmetal systems. Based on this model, we show the criteria that lead to the optimal complexes to find molecular magnet behavior. We test our proposal with multi-reference configuration-interaction (MRCI) and ligand-field-density-functional-theory (LF-DFT) first-principles calculations applied over several families of mononuclear Ni(II) complexes. As a salient result, we find that the complex [NiCl3(Hdabco)(2)](+) (dabco is 1,4-diazabicyclo[2.2.2]-octane) displays both a very large magnetic anisotropy energy, 524 cm(-1), and a small tunnelling splitting, 0.2 cm(-1), when compared to other systems containing the same metal. We expect molecular magnet behaviour to be observed when small magnetic fields are employed to disrupt tunnelling. These values are reached due to the choice of ligands that favor a complete destruction of the Jahn-Teller distortions through spin-orbit coupling and an unquenched orbital momentum.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Chemical Science",
title = "Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior",
volume = "5",
number = "4",
pages = "1453-1462",
doi = "10.1039/c3sc52984c"
}

Gruden-Pavlović, M., Perić, M., Zlatar, M.,& Garcia-Fernandez, P.. (2014). Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior. in Chemical Science
Royal Soc Chemistry, Cambridge., 5(4), 1453-1462.
https://doi.org/10.1039/c3sc52984c

Gruden-Pavlović M, Perić M, Zlatar M, Garcia-Fernandez P. Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior. in Chemical Science. 2014;5(4):1453-1462.
doi:10.1039/c3sc52984c .

Gruden-Pavlović, Maja, Perić, Marko, Zlatar, Matija, Garcia-Fernandez, Pablo, "Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior" in Chemical Science, 5, no. 4 (2014):1453-1462,
https://doi.org/10.1039/c3sc52984c . .

TY  - JOUR
AU  - Perić, Marko
AU  - Anđelković, Ljubica
AU  - Zlatar, Matija
AU  - Nikolić, Aleksandar S.
AU  - Daul, Claude
AU  - Gruden-Pavlović, Maja
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1326
AB  - Density functional theory was applied to compute the nucleus-independent chemical shifts of fullerene (C-60), the fullerene ion C-60 (10+), and the Jahn-Teller active fullerene anion C-60 (-) and cation C-60 (+). Positioning a He-3 nucleus inside the cage of each of these fullerene species facilitates investigations of the substantial differences among them, He-3 NMR chemical shifts can provide important data on the aromatic behavior of these molecular cages. Thus, we also calculated the NMR chemical shift of a He-3 atom positioned at the center of each fullerene species investigated (C-60, C-60 (10+), C-60 (-), and C-60 (+)). The data obtained revealed significant differences in the aromatic behavior of the C-60 (moderately aromatic) and C-60 (10+) (highly aromatic) species. The values of the nucleus-independent chemical shift parameters were also scanned along the intrinsic distortion path for the C-60 (-) and C-60 (+) species. In both cases, antiaromatic character decreases with increasing deviation from high-symmetry structures to low-symmetry global minimum points, resulting in the antiaromatic C-60 (-) and weakly aromatic C-60 (+).
PB  - Springer Wien, Wien
T2  - Monatshefte Fur Chemie
T1  - Spherical aromaticity of Jahn-Teller active fullerene ions
VL  - 144
IS  - 6
SP  - 817
EP  - 823
DO  - 10.1007/s00706-013-0943-5
ER  - 

@article{
author = "Perić, Marko and Anđelković, Ljubica and Zlatar, Matija and Nikolić, Aleksandar S. and Daul, Claude and Gruden-Pavlović, Maja",
year = "2013",
abstract = "Density functional theory was applied to compute the nucleus-independent chemical shifts of fullerene (C-60), the fullerene ion C-60 (10+), and the Jahn-Teller active fullerene anion C-60 (-) and cation C-60 (+). Positioning a He-3 nucleus inside the cage of each of these fullerene species facilitates investigations of the substantial differences among them, He-3 NMR chemical shifts can provide important data on the aromatic behavior of these molecular cages. Thus, we also calculated the NMR chemical shift of a He-3 atom positioned at the center of each fullerene species investigated (C-60, C-60 (10+), C-60 (-), and C-60 (+)). The data obtained revealed significant differences in the aromatic behavior of the C-60 (moderately aromatic) and C-60 (10+) (highly aromatic) species. The values of the nucleus-independent chemical shift parameters were also scanned along the intrinsic distortion path for the C-60 (-) and C-60 (+) species. In both cases, antiaromatic character decreases with increasing deviation from high-symmetry structures to low-symmetry global minimum points, resulting in the antiaromatic C-60 (-) and weakly aromatic C-60 (+).",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "Spherical aromaticity of Jahn-Teller active fullerene ions",
volume = "144",
number = "6",
pages = "817-823",
doi = "10.1007/s00706-013-0943-5"
}

Perić, M., Anđelković, L., Zlatar, M., Nikolić, A. S., Daul, C.,& Gruden-Pavlović, M.. (2013). Spherical aromaticity of Jahn-Teller active fullerene ions. in Monatshefte Fur Chemie
Springer Wien, Wien., 144(6), 817-823.
https://doi.org/10.1007/s00706-013-0943-5

Perić M, Anđelković L, Zlatar M, Nikolić AS, Daul C, Gruden-Pavlović M. Spherical aromaticity of Jahn-Teller active fullerene ions. in Monatshefte Fur Chemie. 2013;144(6):817-823.
doi:10.1007/s00706-013-0943-5 .

Perić, Marko, Anđelković, Ljubica, Zlatar, Matija, Nikolić, Aleksandar S., Daul, Claude, Gruden-Pavlović, Maja, "Spherical aromaticity of Jahn-Teller active fullerene ions" in Monatshefte Fur Chemie, 144, no. 6 (2013):817-823,
https://doi.org/10.1007/s00706-013-0943-5 . .

TY  - JOUR
AU  - Perić, Marko
AU  - Zlatar, Matija
AU  - Grubišić, Sonja
AU  - Gruden-Pavlović, Maja
PY  - 2012
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1040
AB  - Density functional theory (DFT), broken symmetry (BS) approach, was applied in order to determine the mechanism of couplings through the non-covalent interactions for the series of coordination compounds bridged by strong hydrogen bonds, namely [Mn(F)(4)HF2](2-), [Ni(HF2)(pyz)(2)](-), [Cu(HF2)(pyz)(2)](-), [Cu2F(HF)(HF2)(pyz)(4)](2-), [CuF2(H2O)(2)(pyz)] (where pyz = pyrazine), [Cu-2(php)(2)(H2O)(2)](2+) (php = 6-(pyridine-2-ylhydrazonomethyl)phenol), [Cu(L-1)(H2O)](+) (HL1 = 1-(2-hydroxyethylaminomethyl)-3-hydroxyethyl-1,3-diazacyclohexane), multi copper active centers from Escherichia coli multi-copper oxidase and peptidylglycine alpha-hydroxylating monooxygenase, and [CuBr4](2-). In most investigated structures, main function of hydrogen bonds is to achieve reasonable distances between the interacting units, which are necessary for the favorable superexchange interactions. Antiferromagnetic couplings in Cu(II) complexes decrease with increasing distance between two monomer units. This work can help in rational design of new materials with this kind of bridging ligands.
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Polyhedron
T1  - Magnetic couplings mediated through the non-covalent interactions
VL  - 42
IS  - 1
SP  - 89
EP  - 94
DO  - 10.1016/j.poly.2012.04.040
ER  - 

@article{
author = "Perić, Marko and Zlatar, Matija and Grubišić, Sonja and Gruden-Pavlović, Maja",
year = "2012",
abstract = "Density functional theory (DFT), broken symmetry (BS) approach, was applied in order to determine the mechanism of couplings through the non-covalent interactions for the series of coordination compounds bridged by strong hydrogen bonds, namely [Mn(F)(4)HF2](2-), [Ni(HF2)(pyz)(2)](-), [Cu(HF2)(pyz)(2)](-), [Cu2F(HF)(HF2)(pyz)(4)](2-), [CuF2(H2O)(2)(pyz)] (where pyz = pyrazine), [Cu-2(php)(2)(H2O)(2)](2+) (php = 6-(pyridine-2-ylhydrazonomethyl)phenol), [Cu(L-1)(H2O)](+) (HL1 = 1-(2-hydroxyethylaminomethyl)-3-hydroxyethyl-1,3-diazacyclohexane), multi copper active centers from Escherichia coli multi-copper oxidase and peptidylglycine alpha-hydroxylating monooxygenase, and [CuBr4](2-). In most investigated structures, main function of hydrogen bonds is to achieve reasonable distances between the interacting units, which are necessary for the favorable superexchange interactions. Antiferromagnetic couplings in Cu(II) complexes decrease with increasing distance between two monomer units. This work can help in rational design of new materials with this kind of bridging ligands.",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Polyhedron",
title = "Magnetic couplings mediated through the non-covalent interactions",
volume = "42",
number = "1",
pages = "89-94",
doi = "10.1016/j.poly.2012.04.040"
}

Perić, M., Zlatar, M., Grubišić, S.,& Gruden-Pavlović, M.. (2012). Magnetic couplings mediated through the non-covalent interactions. in Polyhedron
Oxford : Pergamon-Elsevier Science Ltd., 42(1), 89-94.
https://doi.org/10.1016/j.poly.2012.04.040

Perić M, Zlatar M, Grubišić S, Gruden-Pavlović M. Magnetic couplings mediated through the non-covalent interactions. in Polyhedron. 2012;42(1):89-94.
doi:10.1016/j.poly.2012.04.040 .

Perić, Marko, Zlatar, Matija, Grubišić, Sonja, Gruden-Pavlović, Maja, "Magnetic couplings mediated through the non-covalent interactions" in Polyhedron, 42, no. 1 (2012):89-94,
https://doi.org/10.1016/j.poly.2012.04.040 . .

TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Perić, Marko
AU  - Zlatar, Matija
AU  - Grubišić, Sonja
AU  - Gruden-Pavlović, Maja
PY  - 2012
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/996
AB  - The aromatic/antiaromatic behavior of the Jahn-Teller UT) active benzene cation and anion has been investigated using Density Functional Theory (DFT) calculations of Nuclear Independent Chemical Shifts (NICS) and magnetic susceptibility. NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) for the benzene cation showing antiaromaticity which decreases with increasing deviation from D-6h to D-2h symmetry. Changes in NICS values along the IDP from D-6h to C-2v in the benzene anion revealed non-aromatic character.
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Tetrahedron Letters
T1  - Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity?
VL  - 53
IS  - 7
SP  - 794
EP  - 799
DO  - 10.1016/j.tetlet.2011.12.008
ER  - 

@article{
author = "Anđelković, Ljubica and Perić, Marko and Zlatar, Matija and Grubišić, Sonja and Gruden-Pavlović, Maja",
year = "2012",
abstract = "The aromatic/antiaromatic behavior of the Jahn-Teller UT) active benzene cation and anion has been investigated using Density Functional Theory (DFT) calculations of Nuclear Independent Chemical Shifts (NICS) and magnetic susceptibility. NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) for the benzene cation showing antiaromaticity which decreases with increasing deviation from D-6h to D-2h symmetry. Changes in NICS values along the IDP from D-6h to C-2v in the benzene anion revealed non-aromatic character.",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Tetrahedron Letters",
title = "Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity?",
volume = "53",
number = "7",
pages = "794-799",
doi = "10.1016/j.tetlet.2011.12.008"
}

Anđelković, L., Perić, M., Zlatar, M., Grubišić, S.,& Gruden-Pavlović, M.. (2012). Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity?. in Tetrahedron Letters
Oxford : Pergamon-Elsevier Science Ltd., 53(7), 794-799.
https://doi.org/10.1016/j.tetlet.2011.12.008

Anđelković L, Perić M, Zlatar M, Grubišić S, Gruden-Pavlović M. Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity?. in Tetrahedron Letters. 2012;53(7):794-799.
doi:10.1016/j.tetlet.2011.12.008 .

Anđelković, Ljubica, Perić, Marko, Zlatar, Matija, Grubišić, Sonja, Gruden-Pavlović, Maja, "Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity?" in Tetrahedron Letters, 53, no. 7 (2012):794-799,
https://doi.org/10.1016/j.tetlet.2011.12.008 . .

TY  - JOUR
AU  - Perić, Marko
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Grubišić, Sonja
PY  - 2012
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1031
AB  - Magnetic couplings in oxalate-bridged binuclear complexes, namely five isomers of [(VO)(2)(ox)(SCN)(6)](4-), trans-(equatorial, equatorial), cis-(equatorial, equatorial), trans-(axial, axial), cis-(axial, axial), and (axial, equatorial), as well as [Cr-2(ox)(SCN)(8)](4-), [Fe-2(ox)(SCN)(8)](4-), [CrFe(ox)(SCN)(8)](4-), [Fe-2(ox)(5)](4-), [Cr-2(ox)(5)](4-), [Ni-2(ox)(5)](6-), and [Cu-2(ox)(C12H8N2)(2)](2+), were calculated with the broken symmetry approach. Predominant antiferromagnetic coupling is found in almost all investigated complexes, except in [CrFe(ox)(SCN)(8)](4-). The best agreement with experimental values for the exchange coupling constants were obtained at the B3LYP level of theory, whereas the non-hybrid functionals gave the best trend for the investigated vanadium complexes. The linear relationship between coupling constant and (epsilon (2) - epsilon (1))(2) as well as linear dependence of J and the square of overlap integral of magnetic orbitals was estimated.
PB  - Springer Wien, Wien
T2  - Monatshefte Fur Chemie
T1  - Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes
VL  - 143
IS  - 4
SP  - 569
EP  - 577
DO  - 10.1007/s00706-011-0705-1
ER  - 

@article{
author = "Perić, Marko and Zlatar, Matija and Gruden-Pavlović, Maja and Grubišić, Sonja",
year = "2012",
abstract = "Magnetic couplings in oxalate-bridged binuclear complexes, namely five isomers of [(VO)(2)(ox)(SCN)(6)](4-), trans-(equatorial, equatorial), cis-(equatorial, equatorial), trans-(axial, axial), cis-(axial, axial), and (axial, equatorial), as well as [Cr-2(ox)(SCN)(8)](4-), [Fe-2(ox)(SCN)(8)](4-), [CrFe(ox)(SCN)(8)](4-), [Fe-2(ox)(5)](4-), [Cr-2(ox)(5)](4-), [Ni-2(ox)(5)](6-), and [Cu-2(ox)(C12H8N2)(2)](2+), were calculated with the broken symmetry approach. Predominant antiferromagnetic coupling is found in almost all investigated complexes, except in [CrFe(ox)(SCN)(8)](4-). The best agreement with experimental values for the exchange coupling constants were obtained at the B3LYP level of theory, whereas the non-hybrid functionals gave the best trend for the investigated vanadium complexes. The linear relationship between coupling constant and (epsilon (2) - epsilon (1))(2) as well as linear dependence of J and the square of overlap integral of magnetic orbitals was estimated.",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes",
volume = "143",
number = "4",
pages = "569-577",
doi = "10.1007/s00706-011-0705-1"
}

Perić, M., Zlatar, M., Gruden-Pavlović, M.,& Grubišić, S.. (2012). Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes. in Monatshefte Fur Chemie
Springer Wien, Wien., 143(4), 569-577.
https://doi.org/10.1007/s00706-011-0705-1

Perić M, Zlatar M, Gruden-Pavlović M, Grubišić S. Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes. in Monatshefte Fur Chemie. 2012;143(4):569-577.
doi:10.1007/s00706-011-0705-1 .

Perić, Marko, Zlatar, Matija, Gruden-Pavlović, Maja, Grubišić, Sonja, "Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes" in Monatshefte Fur Chemie, 143, no. 4 (2012):569-577,
https://doi.org/10.1007/s00706-011-0705-1 . .

TY  - JOUR
AU  - Perić, Marko
AU  - Niketić, Svetozar R.
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Grubišić, Sonja
PY  - 2011
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/918
AB  - Magnetic properties of the complexes [Mn(3-Clpcyd)(H(2)O)-(phen)(2)](+), [{Mn(3-Fpcyd)(MeOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Fpcyd)(EtOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Clpcyd)(MeOH)(phen)}(2)(mu-3-Clpcyd)(2)], and [{Mn(4-Clpcyd)(EtOH)(phen)}(2)(mu-4-Clpcyd)(2)] (where Xpcyd = halogeno-phenylcyanamido; phen = 1,10-phenanthroline) have been explored by means of density functional theory (DFT). Exchange coupling constants were calculated from the energy differences between the high-spin and broken-symmetry states. Very good agreement between theoretical and experimental data was achieved. The g-tensor calculations were performed employing the coupled perturbed Kohn-Sham equations. Molecular mechanics calculations have been performed to elucidate structural features in the five complexes. Finally, the reliability of the molecular mechanics results was confirmed by comparing the magnetic couplings calculated on optimized structures with experimental data.
PB  - Springer Wien, Wien
T2  - Monatshefte Fur Chemie
T1  - DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand
VL  - 142
IS  - 6
SP  - 585
EP  - 592
DO  - 10.1007/s00706-011-0502-x
ER  - 

@article{
author = "Perić, Marko and Niketić, Svetozar R. and Zlatar, Matija and Gruden-Pavlović, Maja and Grubišić, Sonja",
year = "2011",
abstract = "Magnetic properties of the complexes [Mn(3-Clpcyd)(H(2)O)-(phen)(2)](+), [{Mn(3-Fpcyd)(MeOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Fpcyd)(EtOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Clpcyd)(MeOH)(phen)}(2)(mu-3-Clpcyd)(2)], and [{Mn(4-Clpcyd)(EtOH)(phen)}(2)(mu-4-Clpcyd)(2)] (where Xpcyd = halogeno-phenylcyanamido; phen = 1,10-phenanthroline) have been explored by means of density functional theory (DFT). Exchange coupling constants were calculated from the energy differences between the high-spin and broken-symmetry states. Very good agreement between theoretical and experimental data was achieved. The g-tensor calculations were performed employing the coupled perturbed Kohn-Sham equations. Molecular mechanics calculations have been performed to elucidate structural features in the five complexes. Finally, the reliability of the molecular mechanics results was confirmed by comparing the magnetic couplings calculated on optimized structures with experimental data.",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand",
volume = "142",
number = "6",
pages = "585-592",
doi = "10.1007/s00706-011-0502-x"
}

Perić, M., Niketić, S. R., Zlatar, M., Gruden-Pavlović, M.,& Grubišić, S.. (2011). DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand. in Monatshefte Fur Chemie
Springer Wien, Wien., 142(6), 585-592.
https://doi.org/10.1007/s00706-011-0502-x

Perić M, Niketić SR, Zlatar M, Gruden-Pavlović M, Grubišić S. DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand. in Monatshefte Fur Chemie. 2011;142(6):585-592.
doi:10.1007/s00706-011-0502-x .

Perić, Marko, Niketić, Svetozar R., Zlatar, Matija, Gruden-Pavlović, Maja, Grubišić, Sonja, "DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand" in Monatshefte Fur Chemie, 142, no. 6 (2011):585-592,
https://doi.org/10.1007/s00706-011-0502-x . .

TY  - JOUR
AU  - Grubišić, Sonja
AU  - Gruden-Pavlović, Maja
AU  - Radanović, Dušanka
AU  - Perić, Marko
AU  - Niketić, Svetozar R.
PY  - 2009
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/487
AB  - The mononuclear chromium(III) complex containing quadridentate ligand ethylenediamine-N,N'-diacetate (edda) and the corresponding dinuclear complex bridged by pyrazole-3,5-dicarboxylate (pzdc) are investigated by molecular mechanics calculations. Conformational analysis has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes and supplemented with new parameters for dinuclear system. These calculations indicated that many properties of [Cr-2(edda)(2)(mu-pzdc)](-) system can be explained by steric effects. Density functional theory (DFT) was applied to describe the magnetic couplings in [Cr-2(edda)(2)(mu-pzdc)](-).
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties
VL  - 919
IS  - 1-3
SP  - 54
EP  - 58
DO  - 10.1016/j.molstruc.2008.08.010
ER  - 

@article{
author = "Grubišić, Sonja and Gruden-Pavlović, Maja and Radanović, Dušanka and Perić, Marko and Niketić, Svetozar R.",
year = "2009",
abstract = "The mononuclear chromium(III) complex containing quadridentate ligand ethylenediamine-N,N'-diacetate (edda) and the corresponding dinuclear complex bridged by pyrazole-3,5-dicarboxylate (pzdc) are investigated by molecular mechanics calculations. Conformational analysis has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes and supplemented with new parameters for dinuclear system. These calculations indicated that many properties of [Cr-2(edda)(2)(mu-pzdc)](-) system can be explained by steric effects. Density functional theory (DFT) was applied to describe the magnetic couplings in [Cr-2(edda)(2)(mu-pzdc)](-).",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties",
volume = "919",
number = "1-3",
pages = "54-58",
doi = "10.1016/j.molstruc.2008.08.010"
}

Grubišić, S., Gruden-Pavlović, M., Radanović, D., Perić, M.,& Niketić, S. R.. (2009). Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties. in Journal of Molecular Structure
Elsevier., 919(1-3), 54-58.
https://doi.org/10.1016/j.molstruc.2008.08.010

Grubišić S, Gruden-Pavlović M, Radanović D, Perić M, Niketić SR. Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties. in Journal of Molecular Structure. 2009;919(1-3):54-58.
doi:10.1016/j.molstruc.2008.08.010 .

Grubišić, Sonja, Gruden-Pavlović, Maja, Radanović, Dušanka, Perić, Marko, Niketić, Svetozar R., "Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties" in Journal of Molecular Structure, 919, no. 1-3 (2009):54-58,
https://doi.org/10.1016/j.molstruc.2008.08.010 . .