Anđelković, Ljubica

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Authority KeyName Variants
orcid::0000-0001-5971-5383
  • Anđelković, Ljubica (27)
Projects
Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology Swiss National Science Foundation
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)
DIUE of the Generalitat de Catalunya (Xarxa de Referencia en Quimica Teorica i Computacional) [2009SGR528] FEDER fund (European Fund for Regional Development) [UNGI08-4E-003]
ICREA Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200175 (Institute of Technical Sciences of SASA, Belgrade)
MICINN (Ministry of Science and Innovation, Spain) Ministerio de Ciencia e Innovacion (MICINN) [CTQ2011-25086/BQU]
COST-CMTS Action [CM1002] German Academic Exchange Service (DAAD)
Diagnostics and Optimization of Plasma Sources Important for Applications Structure-properties relationships of natural and synthetic molecules and their metal complexes
Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200116 (University of Belgrade, Faculty of Agriculture) Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200162 (University of Belgrade, Faculty of Physics)
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) Simultaneous Bioremediation and Soilification of Degraded Areas to Preserve Natural Resources of Biologically Active Substances, and Development and Production of Biomaterials and Dietetic Products
Zero- to Three-Dimensional Nanostructures for Application in Electronics and Renewable Energy Sources: Synthesis, Characterization and Processing Ministry of Science and Technological Development of the Republic of Serbia
National Institutes of Health (NIH) [R01-GM106443] NSF PREM award DMR 11523617
Project F133 funded by the Serbian Academy of Sciences and Arts Serbian-German bilateral project [451-03-01038/2015-09/7]
Spanish Ministerio de Industria e Innovacion [FIS2012-37549-C05-04]

Author's Bibliography

The influence of the starch coating on the magnetic properties of nanosized cobalt ferrites obtained by different synthetic methods

Šuljagić, Marija; Vulić, Predrag; Jeremić, Dejan; Pavlović, Vladimir B.; Filipović, Suzana; Kilanski, Lukasz; Lewinska, Sabina; Slawska-Waniewska, Anna; Milenković, Milica R.; Nikolić, Aleksandar S.; Anđelković, Ljubica

(Elsevier, 2021)

TY  - JOUR
AU  - Šuljagić, Marija
AU  - Vulić, Predrag
AU  - Jeremić, Dejan
AU  - Pavlović, Vladimir B.
AU  - Filipović, Suzana
AU  - Kilanski, Lukasz
AU  - Lewinska, Sabina
AU  - Slawska-Waniewska, Anna
AU  - Milenković, Milica R.
AU  - Nikolić, Aleksandar S.
AU  - Anđelković, Ljubica
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4271
AB  - To investigate the magnetic behavior of starch-coated cobalt ferrites, well-established synthetic methods, i.e., coprecipitation, mechanochemical, ultrasonically assisted coprecipitation, microemulsion, and microwave-assisted hydrothermal syntheses were chosen for their preparation. The obtained materials had pure single-phase spinel structures. Scanning and transmission electron microscopy analyses revealed that the morphology of the samples is not uniform, and particle aggregation is a dominant process. Fourier transform infrared spectra and thermogravimetric analysis confirmed the presence of starch in all–coated samples. The unusually higher saturation magnetization of starch-coated samples than their as-prepared analogs, obtained by coprecipitation, ultrasonically assisted coprecipitation, and microwave-assisted hydrothermal methods, might be explained by the Ostwald ripening mechanism induced by the coating process. A decrease in magnetization was noticed for the starch-functionalized nanomaterials synthesized by mechanochemical and microemulsion methods, in comparison to their as-prepared analogs, i.e., the size distribution of such nanoparticles is narrow, and the average diameter of the grains is near critical for the Ostwald ripening process.
PB  - Elsevier
T2  - Materials Research Bulletin
T1  - The influence of the starch coating on the magnetic properties of nanosized cobalt ferrites obtained by different synthetic methods
VL  - 134
SP  - 111117
DO  - 10.1016/j.materresbull.2020.111117
ER  - 
@article{
author = "Šuljagić, Marija and Vulić, Predrag and Jeremić, Dejan and Pavlović, Vladimir B. and Filipović, Suzana and Kilanski, Lukasz and Lewinska, Sabina and Slawska-Waniewska, Anna and Milenković, Milica R. and Nikolić, Aleksandar S. and Anđelković, Ljubica",
year = "2021",
abstract = "To investigate the magnetic behavior of starch-coated cobalt ferrites, well-established synthetic methods, i.e., coprecipitation, mechanochemical, ultrasonically assisted coprecipitation, microemulsion, and microwave-assisted hydrothermal syntheses were chosen for their preparation. The obtained materials had pure single-phase spinel structures. Scanning and transmission electron microscopy analyses revealed that the morphology of the samples is not uniform, and particle aggregation is a dominant process. Fourier transform infrared spectra and thermogravimetric analysis confirmed the presence of starch in all–coated samples. The unusually higher saturation magnetization of starch-coated samples than their as-prepared analogs, obtained by coprecipitation, ultrasonically assisted coprecipitation, and microwave-assisted hydrothermal methods, might be explained by the Ostwald ripening mechanism induced by the coating process. A decrease in magnetization was noticed for the starch-functionalized nanomaterials synthesized by mechanochemical and microemulsion methods, in comparison to their as-prepared analogs, i.e., the size distribution of such nanoparticles is narrow, and the average diameter of the grains is near critical for the Ostwald ripening process.",
publisher = "Elsevier",
journal = "Materials Research Bulletin",
title = "The influence of the starch coating on the magnetic properties of nanosized cobalt ferrites obtained by different synthetic methods",
volume = "134",
pages = "111117",
doi = "10.1016/j.materresbull.2020.111117"
}
Šuljagić, M., Vulić, P., Jeremić, D., Pavlović, V. B., Filipović, S., Kilanski, L., Lewinska, S., Slawska-Waniewska, A., Milenković, M. R., Nikolić, A. S.,& Anđelković, L.. (2021). The influence of the starch coating on the magnetic properties of nanosized cobalt ferrites obtained by different synthetic methods. in Materials Research Bulletin
Elsevier., 134, 111117.
https://doi.org/10.1016/j.materresbull.2020.111117
Šuljagić M, Vulić P, Jeremić D, Pavlović VB, Filipović S, Kilanski L, Lewinska S, Slawska-Waniewska A, Milenković MR, Nikolić AS, Anđelković L. The influence of the starch coating on the magnetic properties of nanosized cobalt ferrites obtained by different synthetic methods. in Materials Research Bulletin. 2021;134:111117.
doi:10.1016/j.materresbull.2020.111117 .
Šuljagić, Marija, Vulić, Predrag, Jeremić, Dejan, Pavlović, Vladimir B., Filipović, Suzana, Kilanski, Lukasz, Lewinska, Sabina, Slawska-Waniewska, Anna, Milenković, Milica R., Nikolić, Aleksandar S., Anđelković, Ljubica, "The influence of the starch coating on the magnetic properties of nanosized cobalt ferrites obtained by different synthetic methods" in Materials Research Bulletin, 134 (2021):111117,
https://doi.org/10.1016/j.materresbull.2020.111117 . .
3
2
2

Light-Transmitting Measurements through Starch-Coated Cobalt Ferrite Ferrofluids Exposed to an External Magnetic Field

Šuljagić, Marija; Anđelković, Ljubica; Iskrenović, Predrag; Nikolić, Aleksandar S.; Milenković, Milica R.

(Springer Nature, 2021)

TY  - JOUR
AU  - Šuljagić, Marija
AU  - Anđelković, Ljubica
AU  - Iskrenović, Predrag
AU  - Nikolić, Aleksandar S.
AU  - Milenković, Milica R.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4423
AB  - The light-transmitting measurements at the 655 nm wavelength have been performed through starch-coated cobalt ferrite ferrofluids synthesized by well-established synthetic methods, i.e., coprecipitation, mechanochemical, ultrasonically assisted coprecipitation, microemulsion, and microwave-assisted hydrothermal syntheses, exposed to an external magnetic field of 200–400 mT. The investigated samples can be divided into the two groups. The first is where the samples showed higher rate of agglomeration and sedimentation effects. The group of samples synthesized by microemulsion, microwave-assisted hydrothermal method, and mechanochemical method showed less pronounced rate of chain formation. Such measurements present good method for the preliminary selection of possible magnetic resonance imaging (MRI) contrast agents between differently synthesized ferrite suspensions.
PB  - Springer Nature
T2  - JETP Letters
T2  - JETP LettersJetp Lett.
T1  - Light-Transmitting Measurements through Starch-Coated Cobalt Ferrite Ferrofluids Exposed to an External Magnetic Field
VL  - 113
IS  - 4
SP  - 238
EP  - 241
DO  - 10.1134/S0021364021040056
ER  - 
@article{
author = "Šuljagić, Marija and Anđelković, Ljubica and Iskrenović, Predrag and Nikolić, Aleksandar S. and Milenković, Milica R.",
year = "2021",
abstract = "The light-transmitting measurements at the 655 nm wavelength have been performed through starch-coated cobalt ferrite ferrofluids synthesized by well-established synthetic methods, i.e., coprecipitation, mechanochemical, ultrasonically assisted coprecipitation, microemulsion, and microwave-assisted hydrothermal syntheses, exposed to an external magnetic field of 200–400 mT. The investigated samples can be divided into the two groups. The first is where the samples showed higher rate of agglomeration and sedimentation effects. The group of samples synthesized by microemulsion, microwave-assisted hydrothermal method, and mechanochemical method showed less pronounced rate of chain formation. Such measurements present good method for the preliminary selection of possible magnetic resonance imaging (MRI) contrast agents between differently synthesized ferrite suspensions.",
publisher = "Springer Nature",
journal = "JETP Letters, JETP LettersJetp Lett.",
title = "Light-Transmitting Measurements through Starch-Coated Cobalt Ferrite Ferrofluids Exposed to an External Magnetic Field",
volume = "113",
number = "4",
pages = "238-241",
doi = "10.1134/S0021364021040056"
}
Šuljagić, M., Anđelković, L., Iskrenović, P., Nikolić, A. S.,& Milenković, M. R.. (2021). Light-Transmitting Measurements through Starch-Coated Cobalt Ferrite Ferrofluids Exposed to an External Magnetic Field. in JETP Letters
Springer Nature., 113(4), 238-241.
https://doi.org/10.1134/S0021364021040056
Šuljagić M, Anđelković L, Iskrenović P, Nikolić AS, Milenković MR. Light-Transmitting Measurements through Starch-Coated Cobalt Ferrite Ferrofluids Exposed to an External Magnetic Field. in JETP Letters. 2021;113(4):238-241.
doi:10.1134/S0021364021040056 .
Šuljagić, Marija, Anđelković, Ljubica, Iskrenović, Predrag, Nikolić, Aleksandar S., Milenković, Milica R., "Light-Transmitting Measurements through Starch-Coated Cobalt Ferrite Ferrofluids Exposed to an External Magnetic Field" in JETP Letters, 113, no. 4 (2021):238-241,
https://doi.org/10.1134/S0021364021040056 . .

Multiferroic heterostructure BaTiO3/ε-Fe2O3composite obtained by in situ reaction

Filipović, Suzana; Obradović, Nina; Anđelković, Ljubica; Olćan, Dragan; Petrović, Jovana P.; Mirković, Marija; Pavlović, Vladimir B.; Jeremić, Dejan; Vlahović, Branislav; Đorđević, Antonije

(ETRAN Society, 2021)

TY  - JOUR
AU  - Filipović, Suzana
AU  - Obradović, Nina
AU  - Anđelković, Ljubica
AU  - Olćan, Dragan
AU  - Petrović, Jovana P.
AU  - Mirković, Marija
AU  - Pavlović, Vladimir B.
AU  - Jeremić, Dejan
AU  - Vlahović, Branislav
AU  - Đorđević, Antonije
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4511
AB  - Solid-state reaction between BaTiO3and Fe2O3was used to produce a multiferroic heterostructure composite. Commercial BaTiO3and Fe(NO3)3•9H2O were suspended in ethanol for 30 minutes in an ultrasound bath. The prepared mixture was thermally processed at 300°C for 6 h. Sintering at 1300 °C for 1 h resulted in a mixture of different phases, BaTiO3, BaFe12O19and Ba12Ti28Fe15O84, which were confirmed by x-ray powder diffraction. A dense microstructure with a small volume fraction of closed porosity was indicated by the scanning electron microscopy, while a homogeneous distribution of Fe ions over BaTiO3phase was visible from energy dispersive spectroscopy mapping. Doping of BaTiO3with Fe2O3resulted in formation of magnetic hexaferrite phases, as confirmed by dielectric measurements that showed a broadened maximum of the permittivity measured as a function of temperature. © 2021 Authors. Published by association for ETRAN Society.
PB  - ETRAN Society
T2  - Science of Sintering
T2  - Science of Sintering
T1  - Multiferroic heterostructure BaTiO3/ε-Fe2O3composite obtained by in situ reaction
VL  - 53
IS  - 1
SP  - 1
EP  - 8
DO  - 10.2298/SOS2101001F
ER  - 
@article{
author = "Filipović, Suzana and Obradović, Nina and Anđelković, Ljubica and Olćan, Dragan and Petrović, Jovana P. and Mirković, Marija and Pavlović, Vladimir B. and Jeremić, Dejan and Vlahović, Branislav and Đorđević, Antonije",
year = "2021",
abstract = "Solid-state reaction between BaTiO3and Fe2O3was used to produce a multiferroic heterostructure composite. Commercial BaTiO3and Fe(NO3)3•9H2O were suspended in ethanol for 30 minutes in an ultrasound bath. The prepared mixture was thermally processed at 300°C for 6 h. Sintering at 1300 °C for 1 h resulted in a mixture of different phases, BaTiO3, BaFe12O19and Ba12Ti28Fe15O84, which were confirmed by x-ray powder diffraction. A dense microstructure with a small volume fraction of closed porosity was indicated by the scanning electron microscopy, while a homogeneous distribution of Fe ions over BaTiO3phase was visible from energy dispersive spectroscopy mapping. Doping of BaTiO3with Fe2O3resulted in formation of magnetic hexaferrite phases, as confirmed by dielectric measurements that showed a broadened maximum of the permittivity measured as a function of temperature. © 2021 Authors. Published by association for ETRAN Society.",
publisher = "ETRAN Society",
journal = "Science of Sintering, Science of Sintering",
title = "Multiferroic heterostructure BaTiO3/ε-Fe2O3composite obtained by in situ reaction",
volume = "53",
number = "1",
pages = "1-8",
doi = "10.2298/SOS2101001F"
}
Filipović, S., Obradović, N., Anđelković, L., Olćan, D., Petrović, J. P., Mirković, M., Pavlović, V. B., Jeremić, D., Vlahović, B.,& Đorđević, A.. (2021). Multiferroic heterostructure BaTiO3/ε-Fe2O3composite obtained by in situ reaction. in Science of Sintering
ETRAN Society., 53(1), 1-8.
https://doi.org/10.2298/SOS2101001F
Filipović S, Obradović N, Anđelković L, Olćan D, Petrović JP, Mirković M, Pavlović VB, Jeremić D, Vlahović B, Đorđević A. Multiferroic heterostructure BaTiO3/ε-Fe2O3composite obtained by in situ reaction. in Science of Sintering. 2021;53(1):1-8.
doi:10.2298/SOS2101001F .
Filipović, Suzana, Obradović, Nina, Anđelković, Ljubica, Olćan, Dragan, Petrović, Jovana P., Mirković, Marija, Pavlović, Vladimir B., Jeremić, Dejan, Vlahović, Branislav, Đorđević, Antonije, "Multiferroic heterostructure BaTiO3/ε-Fe2O3composite obtained by in situ reaction" in Science of Sintering, 53, no. 1 (2021):1-8,
https://doi.org/10.2298/SOS2101001F . .

One-pot combustion synthesis of nickel oxide and hematite: From simple coordination compounds to high purity metal oxide nanoparticles

Jeremić, Dejan; Anđelković, Ljubica; Milenković, Milica R.; Šuljagić, Marija; Šumar-Ristović, Maja; Ostojić, Sanja; Nikolić, Aleksandar S.; Vulić, Predrag; Brčeski, Ilija; Pavlović, Vladimir

(2020)

TY  - JOUR
AU  - Jeremić, Dejan
AU  - Anđelković, Ljubica
AU  - Milenković, Milica R.
AU  - Šuljagić, Marija
AU  - Šumar-Ristović, Maja
AU  - Ostojić, Sanja
AU  - Nikolić, Aleksandar S.
AU  - Vulić, Predrag
AU  - Brčeski, Ilija
AU  - Pavlović, Vladimir
PY  - 2020
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4306
AB  - This work is the first report of a very simple and fast one-pot synthesis of nickel oxide (NiO) and hematite (α-Fe2O3) nanoparticles by thermal decomposition of transition metal aqua complexes with camphor sulfonate anions. Obtained nanopowders were characterized by X-ray powder diffraction, Fourier transform IR analysis, scanning electron microscopy, and Energy-dispersive X-ray spectroscopy. X-ray powder diffraction confirmed the formation of high purity NiO and α-Fe2O3 crystal phases. In the case of α-Fe2O3, about five times larger average crystallite size was obtained. Fourier transform IR spectra of synthesized materials showed characteristic peaks for NiO and α-Fe2O3 nanostructures. To visualize the morphology and the chemical composition of the final products Scanning electron microscopy and Energy-dispersive X-ray spectroscopy were performed. The thermogravimetric analysis was done for a better understanding of the general thermal behavior of precursor compounds. This easy-to-perform and fast preparation method opens a broad range of obtained materials’ usage, particularly due to its economic viability
T2  - Science of Sintering
T1  - One-pot combustion synthesis of nickel oxide and hematite: From simple coordination compounds to high purity metal oxide nanoparticles
VL  - 52
IS  - 4
SP  - 481
EP  - 490
DO  - 10.2298/SOS2004481J
ER  - 
@article{
author = "Jeremić, Dejan and Anđelković, Ljubica and Milenković, Milica R. and Šuljagić, Marija and Šumar-Ristović, Maja and Ostojić, Sanja and Nikolić, Aleksandar S. and Vulić, Predrag and Brčeski, Ilija and Pavlović, Vladimir",
year = "2020",
abstract = "This work is the first report of a very simple and fast one-pot synthesis of nickel oxide (NiO) and hematite (α-Fe2O3) nanoparticles by thermal decomposition of transition metal aqua complexes with camphor sulfonate anions. Obtained nanopowders were characterized by X-ray powder diffraction, Fourier transform IR analysis, scanning electron microscopy, and Energy-dispersive X-ray spectroscopy. X-ray powder diffraction confirmed the formation of high purity NiO and α-Fe2O3 crystal phases. In the case of α-Fe2O3, about five times larger average crystallite size was obtained. Fourier transform IR spectra of synthesized materials showed characteristic peaks for NiO and α-Fe2O3 nanostructures. To visualize the morphology and the chemical composition of the final products Scanning electron microscopy and Energy-dispersive X-ray spectroscopy were performed. The thermogravimetric analysis was done for a better understanding of the general thermal behavior of precursor compounds. This easy-to-perform and fast preparation method opens a broad range of obtained materials’ usage, particularly due to its economic viability",
journal = "Science of Sintering",
title = "One-pot combustion synthesis of nickel oxide and hematite: From simple coordination compounds to high purity metal oxide nanoparticles",
volume = "52",
number = "4",
pages = "481-490",
doi = "10.2298/SOS2004481J"
}
Jeremić, D., Anđelković, L., Milenković, M. R., Šuljagić, M., Šumar-Ristović, M., Ostojić, S., Nikolić, A. S., Vulić, P., Brčeski, I.,& Pavlović, V.. (2020). One-pot combustion synthesis of nickel oxide and hematite: From simple coordination compounds to high purity metal oxide nanoparticles. in Science of Sintering, 52(4), 481-490.
https://doi.org/10.2298/SOS2004481J
Jeremić D, Anđelković L, Milenković MR, Šuljagić M, Šumar-Ristović M, Ostojić S, Nikolić AS, Vulić P, Brčeski I, Pavlović V. One-pot combustion synthesis of nickel oxide and hematite: From simple coordination compounds to high purity metal oxide nanoparticles. in Science of Sintering. 2020;52(4):481-490.
doi:10.2298/SOS2004481J .
Jeremić, Dejan, Anđelković, Ljubica, Milenković, Milica R., Šuljagić, Marija, Šumar-Ristović, Maja, Ostojić, Sanja, Nikolić, Aleksandar S., Vulić, Predrag, Brčeski, Ilija, Pavlović, Vladimir, "One-pot combustion synthesis of nickel oxide and hematite: From simple coordination compounds to high purity metal oxide nanoparticles" in Science of Sintering, 52, no. 4 (2020):481-490,
https://doi.org/10.2298/SOS2004481J . .
1
1
1

Structure and properties of nanocrystalline tetragonal BaTiO3 prepared by combustion solid state synthesis

Filipović, S.; Anđelković, Ljubica; Jeremić, Dejan; Vulić, P.; Nikolić, A. S.; Marković, S.; Paunović, V.; Lević, Steva M.; Pavlović, Vladimir B.

(Association for ETRAN Society, 2020)

TY  - JOUR
AU  - Filipović, S.
AU  - Anđelković, Ljubica
AU  - Jeremić, Dejan
AU  - Vulić, P.
AU  - Nikolić, A. S.
AU  - Marković, S.
AU  - Paunović, V.
AU  - Lević, Steva M.
AU  - Pavlović, Vladimir B.
PY  - 2020
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4301
AB  - Barium titanate (BaTiO3) attracts high scientific and technological attention due to good dielectric and electromechanical properties. Although BaTiO3 is one of the most frequently investigated ferroelectric materials, the need for finding new and/or improved synthesis methods of this material still exists. In this paper, a novel, mild synthesis route for producing tetragonal BaTiO3 from barium nitrate and Ti-oxalate precursor is presented. Morphology of the prepared and subsequently sintered BaTiO3 was determined by SEM. Particle size distribution of the as prepared powder was monitored by the laser diffraction. The phase composition, structure and lattice dynamics were investigated by XRD and Raman spectroscopy. Finally, dielectric parameters were determined in the temperature range from 30 to 180ºC, and within a variety of frequencies. Curie temperature was detected at 130ºC.
PB  - Association for ETRAN Society
T2  - Science of Sintering
T1  - Structure and properties of nanocrystalline tetragonal BaTiO3 prepared by combustion solid state synthesis
VL  - 52
IS  - 3
SP  - 257
EP  - 268
DO  - 10.2298/SOS2003257F
ER  - 
@article{
author = "Filipović, S. and Anđelković, Ljubica and Jeremić, Dejan and Vulić, P. and Nikolić, A. S. and Marković, S. and Paunović, V. and Lević, Steva M. and Pavlović, Vladimir B.",
year = "2020",
abstract = "Barium titanate (BaTiO3) attracts high scientific and technological attention due to good dielectric and electromechanical properties. Although BaTiO3 is one of the most frequently investigated ferroelectric materials, the need for finding new and/or improved synthesis methods of this material still exists. In this paper, a novel, mild synthesis route for producing tetragonal BaTiO3 from barium nitrate and Ti-oxalate precursor is presented. Morphology of the prepared and subsequently sintered BaTiO3 was determined by SEM. Particle size distribution of the as prepared powder was monitored by the laser diffraction. The phase composition, structure and lattice dynamics were investigated by XRD and Raman spectroscopy. Finally, dielectric parameters were determined in the temperature range from 30 to 180ºC, and within a variety of frequencies. Curie temperature was detected at 130ºC.",
publisher = "Association for ETRAN Society",
journal = "Science of Sintering",
title = "Structure and properties of nanocrystalline tetragonal BaTiO3 prepared by combustion solid state synthesis",
volume = "52",
number = "3",
pages = "257-268",
doi = "10.2298/SOS2003257F"
}
Filipović, S., Anđelković, L., Jeremić, D., Vulić, P., Nikolić, A. S., Marković, S., Paunović, V., Lević, S. M.,& Pavlović, V. B.. (2020). Structure and properties of nanocrystalline tetragonal BaTiO3 prepared by combustion solid state synthesis. in Science of Sintering
Association for ETRAN Society., 52(3), 257-268.
https://doi.org/10.2298/SOS2003257F
Filipović S, Anđelković L, Jeremić D, Vulić P, Nikolić AS, Marković S, Paunović V, Lević SM, Pavlović VB. Structure and properties of nanocrystalline tetragonal BaTiO3 prepared by combustion solid state synthesis. in Science of Sintering. 2020;52(3):257-268.
doi:10.2298/SOS2003257F .
Filipović, S., Anđelković, Ljubica, Jeremić, Dejan, Vulić, P., Nikolić, A. S., Marković, S., Paunović, V., Lević, Steva M., Pavlović, Vladimir B., "Structure and properties of nanocrystalline tetragonal BaTiO3 prepared by combustion solid state synthesis" in Science of Sintering, 52, no. 3 (2020):257-268,
https://doi.org/10.2298/SOS2003257F . .
1

Synthesis and Antimicrobial Activity of (3-Formyl-4-hydroxybenzyl)triphenylphosphonium Chloride Acylhydrazones

Milenković, Milica R.; Živković-Radovanović, Vukosava; Anđelković, Ljubica

(Springer, 2020)

TY  - JOUR
AU  - Milenković, Milica R.
AU  - Živković-Radovanović, Vukosava
AU  - Anđelković, Ljubica
PY  - 2020
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4259
AB  - In this study, four novel quaternary phosphonium acylhydrazones, derivatives of (3-formyl-4-hydroxybenzyl)triphenylphosphonium chloride, have been synthesized and their structures elucidated from IR and NMR spectra, and elemental analysis. All synthesized compounds have been tested for their antimicrobial activity, and acylhydrazones have demonstrated selective activity against Gram-positive bacteria strains.
PB  - Springer
T2  - Russian Journal of General Chemistry
T1  - Synthesis and Antimicrobial Activity of (3-Formyl-4-hydroxybenzyl)triphenylphosphonium Chloride Acylhydrazones
VL  - 90
IS  - 9
SP  - 1716
EP  - 1720
DO  - 10.1134/S1070363220090194
ER  - 
@article{
author = "Milenković, Milica R. and Živković-Radovanović, Vukosava and Anđelković, Ljubica",
year = "2020",
abstract = "In this study, four novel quaternary phosphonium acylhydrazones, derivatives of (3-formyl-4-hydroxybenzyl)triphenylphosphonium chloride, have been synthesized and their structures elucidated from IR and NMR spectra, and elemental analysis. All synthesized compounds have been tested for their antimicrobial activity, and acylhydrazones have demonstrated selective activity against Gram-positive bacteria strains.",
publisher = "Springer",
journal = "Russian Journal of General Chemistry",
title = "Synthesis and Antimicrobial Activity of (3-Formyl-4-hydroxybenzyl)triphenylphosphonium Chloride Acylhydrazones",
volume = "90",
number = "9",
pages = "1716-1720",
doi = "10.1134/S1070363220090194"
}
Milenković, M. R., Živković-Radovanović, V.,& Anđelković, L.. (2020). Synthesis and Antimicrobial Activity of (3-Formyl-4-hydroxybenzyl)triphenylphosphonium Chloride Acylhydrazones. in Russian Journal of General Chemistry
Springer., 90(9), 1716-1720.
https://doi.org/10.1134/S1070363220090194
Milenković MR, Živković-Radovanović V, Anđelković L. Synthesis and Antimicrobial Activity of (3-Formyl-4-hydroxybenzyl)triphenylphosphonium Chloride Acylhydrazones. in Russian Journal of General Chemistry. 2020;90(9):1716-1720.
doi:10.1134/S1070363220090194 .
Milenković, Milica R., Živković-Radovanović, Vukosava, Anđelković, Ljubica, "Synthesis and Antimicrobial Activity of (3-Formyl-4-hydroxybenzyl)triphenylphosphonium Chloride Acylhydrazones" in Russian Journal of General Chemistry, 90, no. 9 (2020):1716-1720,
https://doi.org/10.1134/S1070363220090194 . .

Optical evidence of magnetic field-induced ferrofluid aggregation: Comparison of cobalt ferrite, magnetite, and magnesium ferrite

Lakić, Mladen; Anđelković, Ljubica; Šuljagić, Marija; Vulić, Predrag J.; Perić, Marko; Iskrenović, Predrag; Krstić, Ivan; Kuraica, Milorad M.; Nikolić, Aleksandar S.

(Elsevier, 2019)

TY  - JOUR
AU  - Lakić, Mladen
AU  - Anđelković, Ljubica
AU  - Šuljagić, Marija
AU  - Vulić, Predrag J.
AU  - Perić, Marko
AU  - Iskrenović, Predrag
AU  - Krstić, Ivan
AU  - Kuraica, Milorad M.
AU  - Nikolić, Aleksandar S.
PY  - 2019
AB  - Light-transmitting measurements of white light and a consequentially chosen laser beam of 655 nm propagating through citrate- and oleate-coated CoFe 2 O 4 , FeFe 2 O 4 and MgFe 2 O 4 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 CoFe 2 O 4 and FeFe 2 O 4 , spheroidal aggregates were formed in the case of MgFe 2 O 4 . 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 MgFe 2 O 4 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 MgFe 2 O 4 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 J. 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 CoFe 2 O 4 , FeFe 2 O 4 and MgFe 2 O 4 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 CoFe 2 O 4 and FeFe 2 O 4 , spheroidal aggregates were formed in the case of MgFe 2 O 4 . 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 MgFe 2 O 4 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 MgFe 2 O 4 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. J., 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 PJ, 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 J., 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 . .
6
6
6

Mechanochemically synthesized cobalt-ferrite and starch-coated cobalt-ferrite nanoparticles as efficient adsorbents for hexavalent chromium removal

Šuljagić, Marija; Jeremić, Dejan; Milenković, Milica R.; Nikolić, Aleksandar S.; Anđelković, Ljubica

(Belgrade : Institute of Technical Sciences of SASA, 2019)

TY  - CONF
AU  - Šuljagić, Marija
AU  - Jeremić, Dejan
AU  - Milenković, Milica R.
AU  - Nikolić, Aleksandar S.
AU  - Anđelković, Ljubica
PY  - 2019
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/3786
AB  - Cobalt-ferrite (CoFe2O4) and starch-coated CoFe2O4 nanoparticles were prepared by the
mechanochemical method and carefully chosen as adsorbents for Cr(VI) removal from
wastewater. The kinetic study, adsorption isotherms and influence of pH, contact time and
interfering ions were investigated to have deeper insight into adsorbent quality. UV/Vis
spectroscopy confirmed that the dominant adsorption mechanism is the electrostatic
attraction at lower pH values. The study showed there was no significant change in
adsorption efficiency for starch-coated nanoparticles. However, starch as a natural and
biocompatible compound can enhance nanoparticles water dispersibility. The advantage of
such materials is that saturation time does not exceed 20 minutes. Therefore, the as-prepared
and starch-coated CoFe2O4 presents very efficient material for application in the field of
water remediation.
PB  - Belgrade : Institute of Technical Sciences of SASA
C3  - Program and the Book of abstracts / Eighteenth Young Researchers' Conference Materials Sciences and Engineering, December 4-6, 2019, Belgrade, Serbia
T1  - Mechanochemically synthesized cobalt-ferrite and starch-coated cobalt-ferrite nanoparticles as efficient adsorbents for hexavalent chromium removal
SP  - 70
EP  - 70
ER  - 
@conference{
author = "Šuljagić, Marija and Jeremić, Dejan and Milenković, Milica R. and Nikolić, Aleksandar S. and Anđelković, Ljubica",
year = "2019",
abstract = "Cobalt-ferrite (CoFe2O4) and starch-coated CoFe2O4 nanoparticles were prepared by the
mechanochemical method and carefully chosen as adsorbents for Cr(VI) removal from
wastewater. The kinetic study, adsorption isotherms and influence of pH, contact time and
interfering ions were investigated to have deeper insight into adsorbent quality. UV/Vis
spectroscopy confirmed that the dominant adsorption mechanism is the electrostatic
attraction at lower pH values. The study showed there was no significant change in
adsorption efficiency for starch-coated nanoparticles. However, starch as a natural and
biocompatible compound can enhance nanoparticles water dispersibility. The advantage of
such materials is that saturation time does not exceed 20 minutes. Therefore, the as-prepared
and starch-coated CoFe2O4 presents very efficient material for application in the field of
water remediation.",
publisher = "Belgrade : Institute of Technical Sciences of SASA",
journal = "Program and the Book of abstracts / Eighteenth Young Researchers' Conference Materials Sciences and Engineering, December 4-6, 2019, Belgrade, Serbia",
title = "Mechanochemically synthesized cobalt-ferrite and starch-coated cobalt-ferrite nanoparticles as efficient adsorbents for hexavalent chromium removal",
pages = "70-70"
}
Šuljagić, M., Jeremić, D., Milenković, M. R., Nikolić, A. S.,& Anđelković, L.. (2019). Mechanochemically synthesized cobalt-ferrite and starch-coated cobalt-ferrite nanoparticles as efficient adsorbents for hexavalent chromium removal. in Program and the Book of abstracts / Eighteenth Young Researchers' Conference Materials Sciences and Engineering, December 4-6, 2019, Belgrade, Serbia
Belgrade : Institute of Technical Sciences of SASA., 70-70.
Šuljagić M, Jeremić D, Milenković MR, Nikolić AS, Anđelković L. Mechanochemically synthesized cobalt-ferrite and starch-coated cobalt-ferrite nanoparticles as efficient adsorbents for hexavalent chromium removal. in Program and the Book of abstracts / Eighteenth Young Researchers' Conference Materials Sciences and Engineering, December 4-6, 2019, Belgrade, Serbia. 2019;:70-70..
Šuljagić, Marija, Jeremić, Dejan, Milenković, Milica R., Nikolić, Aleksandar S., Anđelković, Ljubica, "Mechanochemically synthesized cobalt-ferrite and starch-coated cobalt-ferrite nanoparticles as efficient adsorbents for hexavalent chromium removal" in Program and the Book of abstracts / Eighteenth Young Researchers' Conference Materials Sciences and Engineering, December 4-6, 2019, Belgrade, Serbia (2019):70-70.

A study of the structural and morphological properties of Ni-ferrite, Zn-ferrite and Ni-Zn-ferrites functionalized with starch

Anđelković, Ljubica; Šuljagić, Marija; Lakić, Mladen; Jeremić, Dejan; Vulić, Predrag J.; Nikolić, Aleksandar S.

(Elsevier Sci Ltd, Oxford, 2018)

TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Šuljagić, Marija
AU  - Lakić, Mladen
AU  - Jeremić, Dejan
AU  - Vulić, Predrag J.
AU  - Nikolić, Aleksandar S.
PY  - 2018
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/2171
AB  - Zinc-ferrite, nickel-ferrite and mixed nickel-zinc ferrites were successfully synthesized via the thermal decomposition method from acetylacetonate complexes. To control the particle size and enhance dispersibility in an aqueous medium, starch, a natural and biocompatible compound, was used for the first time for coating such magnetic powders. X-ray powder diffraction (XRPD) was performed to study the structural properties of all samples. The presence of a single-phase spinel structure as well as the cation distribution in both sites of all investigated magnetic powders was confirmed. The values of unit cell parameters obtained from the results of the Rietveld analysis decreased, while the average crystallite size increased with increasing Ni2+ content. The average microstrain parameters unambiguously showed a change in the spinel structure with cation distribution. Scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS) and Fourier transform infrared spectroscopy (FTIR) analyses were also utilized to characterize the synthesized materials, corroborating the XRPD data. The obtained results indicated that functionalization by starch was successfully achieved.
PB  - Elsevier Sci Ltd, Oxford
T2  - Ceramics International
T1  - A study of the structural and morphological properties of Ni-ferrite, Zn-ferrite and Ni-Zn-ferrites functionalized with starch
VL  - 44
IS  - 12
SP  - 14163
EP  - 14168
DO  - 10.1016/j.ceramint.2018.05.018
UR  - Kon_3502
ER  - 
@article{
author = "Anđelković, Ljubica and Šuljagić, Marija and Lakić, Mladen and Jeremić, Dejan and Vulić, Predrag J. and Nikolić, Aleksandar S.",
year = "2018",
abstract = "Zinc-ferrite, nickel-ferrite and mixed nickel-zinc ferrites were successfully synthesized via the thermal decomposition method from acetylacetonate complexes. To control the particle size and enhance dispersibility in an aqueous medium, starch, a natural and biocompatible compound, was used for the first time for coating such magnetic powders. X-ray powder diffraction (XRPD) was performed to study the structural properties of all samples. The presence of a single-phase spinel structure as well as the cation distribution in both sites of all investigated magnetic powders was confirmed. The values of unit cell parameters obtained from the results of the Rietveld analysis decreased, while the average crystallite size increased with increasing Ni2+ content. The average microstrain parameters unambiguously showed a change in the spinel structure with cation distribution. Scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS) and Fourier transform infrared spectroscopy (FTIR) analyses were also utilized to characterize the synthesized materials, corroborating the XRPD data. The obtained results indicated that functionalization by starch was successfully achieved.",
publisher = "Elsevier Sci Ltd, Oxford",
journal = "Ceramics International",
title = "A study of the structural and morphological properties of Ni-ferrite, Zn-ferrite and Ni-Zn-ferrites functionalized with starch",
volume = "44",
number = "12",
pages = "14163-14168",
doi = "10.1016/j.ceramint.2018.05.018",
url = "Kon_3502"
}
Anđelković, L., Šuljagić, M., Lakić, M., Jeremić, D., Vulić, P. J.,& Nikolić, A. S.. (2018). A study of the structural and morphological properties of Ni-ferrite, Zn-ferrite and Ni-Zn-ferrites functionalized with starch. in Ceramics International
Elsevier Sci Ltd, Oxford., 44(12), 14163-14168.
https://doi.org/10.1016/j.ceramint.2018.05.018
Kon_3502
Anđelković L, Šuljagić M, Lakić M, Jeremić D, Vulić PJ, Nikolić AS. A study of the structural and morphological properties of Ni-ferrite, Zn-ferrite and Ni-Zn-ferrites functionalized with starch. in Ceramics International. 2018;44(12):14163-14168.
doi:10.1016/j.ceramint.2018.05.018
Kon_3502 .
Anđelković, Ljubica, Šuljagić, Marija, Lakić, Mladen, Jeremić, Dejan, Vulić, Predrag J., Nikolić, Aleksandar S., "A study of the structural and morphological properties of Ni-ferrite, Zn-ferrite and Ni-Zn-ferrites functionalized with starch" in Ceramics International, 44, no. 12 (2018):14163-14168,
https://doi.org/10.1016/j.ceramint.2018.05.018 .,
Kon_3502 .
34
33
34

A study of the structural and morphological properties of Ni-ferrite, Zn-ferrite and Ni-Zn-ferrites functionalized with starch

Anđelković, Ljubica; Šuljagić, Marija; Lakić, Mladen; Jeremić, Dejan; Vulić, Predrag J.; Nikolić, Aleksandar S.

(Elsevier Sci Ltd, Oxford, 2018)

TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Šuljagić, Marija
AU  - Lakić, Mladen
AU  - Jeremić, Dejan
AU  - Vulić, Predrag J.
AU  - Nikolić, Aleksandar S.
PY  - 2018
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/3149
AB  - Zinc-ferrite, nickel-ferrite and mixed nickel-zinc ferrites were successfully synthesized via the thermal decomposition method from acetylacetonate complexes. To control the particle size and enhance dispersibility in an aqueous medium, starch, a natural and biocompatible compound, was used for the first time for coating such magnetic powders. X-ray powder diffraction (XRPD) was performed to study the structural properties of all samples. The presence of a single-phase spinel structure as well as the cation distribution in both sites of all investigated magnetic powders was confirmed. The values of unit cell parameters obtained from the results of the Rietveld analysis decreased, while the average crystallite size increased with increasing Ni2+ content. The average microstrain parameters unambiguously showed a change in the spinel structure with cation distribution. Scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS) and Fourier transform infrared spectroscopy (FTIR) analyses were also utilized to characterize the synthesized materials, corroborating the XRPD data. The obtained results indicated that functionalization by starch was successfully achieved.
PB  - Elsevier Sci Ltd, Oxford
T2  - Ceramics International
T1  - A study of the structural and morphological properties of Ni-ferrite, Zn-ferrite and Ni-Zn-ferrites functionalized with starch
VL  - 44
IS  - 12
SP  - 14163
EP  - 14168
DO  - 10.1016/j.ceramint.2018.05.018
UR  - Kon_3502
ER  - 
@article{
author = "Anđelković, Ljubica and Šuljagić, Marija and Lakić, Mladen and Jeremić, Dejan and Vulić, Predrag J. and Nikolić, Aleksandar S.",
year = "2018",
abstract = "Zinc-ferrite, nickel-ferrite and mixed nickel-zinc ferrites were successfully synthesized via the thermal decomposition method from acetylacetonate complexes. To control the particle size and enhance dispersibility in an aqueous medium, starch, a natural and biocompatible compound, was used for the first time for coating such magnetic powders. X-ray powder diffraction (XRPD) was performed to study the structural properties of all samples. The presence of a single-phase spinel structure as well as the cation distribution in both sites of all investigated magnetic powders was confirmed. The values of unit cell parameters obtained from the results of the Rietveld analysis decreased, while the average crystallite size increased with increasing Ni2+ content. The average microstrain parameters unambiguously showed a change in the spinel structure with cation distribution. Scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS) and Fourier transform infrared spectroscopy (FTIR) analyses were also utilized to characterize the synthesized materials, corroborating the XRPD data. The obtained results indicated that functionalization by starch was successfully achieved.",
publisher = "Elsevier Sci Ltd, Oxford",
journal = "Ceramics International",
title = "A study of the structural and morphological properties of Ni-ferrite, Zn-ferrite and Ni-Zn-ferrites functionalized with starch",
volume = "44",
number = "12",
pages = "14163-14168",
doi = "10.1016/j.ceramint.2018.05.018",
url = "Kon_3502"
}
Anđelković, L., Šuljagić, M., Lakić, M., Jeremić, D., Vulić, P. J.,& Nikolić, A. S.. (2018). A study of the structural and morphological properties of Ni-ferrite, Zn-ferrite and Ni-Zn-ferrites functionalized with starch. in Ceramics International
Elsevier Sci Ltd, Oxford., 44(12), 14163-14168.
https://doi.org/10.1016/j.ceramint.2018.05.018
Kon_3502
Anđelković L, Šuljagić M, Lakić M, Jeremić D, Vulić PJ, Nikolić AS. A study of the structural and morphological properties of Ni-ferrite, Zn-ferrite and Ni-Zn-ferrites functionalized with starch. in Ceramics International. 2018;44(12):14163-14168.
doi:10.1016/j.ceramint.2018.05.018
Kon_3502 .
Anđelković, Ljubica, Šuljagić, Marija, Lakić, Mladen, Jeremić, Dejan, Vulić, Predrag J., Nikolić, Aleksandar S., "A study of the structural and morphological properties of Ni-ferrite, Zn-ferrite and Ni-Zn-ferrites functionalized with starch" in Ceramics International, 44, no. 12 (2018):14163-14168,
https://doi.org/10.1016/j.ceramint.2018.05.018 .,
Kon_3502 .
34
33
34

Novel silver(I) compounds with 1-adamantanamine

Jeremić, Dejan; Đorđević, Milena; Miletić, Srđan B.; Anđelković, Ljubica; Sladić, Dušan; Brčeski, Ilija

(Serbian Chemical Soc, Belgrade, 2018)

TY  - JOUR
AU  - Jeremić, Dejan
AU  - Đorđević, Milena
AU  - Miletić, Srđan B.
AU  - Anđelković, Ljubica
AU  - Sladić, Dušan
AU  - Brčeski, Ilija
PY  - 2018
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/2178
AB  - In this work, three novel silver(I) complexes with an almost completely rigid and bulky monodentate ligand, 1-adamantanamine, were synthesized. The aliphatic amine, 1-adamantanamine, is the sole electron donor ligand in these complexes. In addition to spectroscopic characterization, the basic biological activities of the new compounds were investigated and their minimum inhibitory concentrations were determined. The antifungal and antibacterial activities indicate that these compounds could potentially be applied as new therapeutics.
PB  - Serbian Chemical Soc, Belgrade
T2  - Journal of the Serbian Chemical Society
T1  - Novel silver(I) compounds with 1-adamantanamine
VL  - 83
IS  - 6
SP  - 699
EP  - 705
DO  - 10.2298/JSC171114041J
UR  - Kon_3509
ER  - 
@article{
author = "Jeremić, Dejan and Đorđević, Milena and Miletić, Srđan B. and Anđelković, Ljubica and Sladić, Dušan and Brčeski, Ilija",
year = "2018",
abstract = "In this work, three novel silver(I) complexes with an almost completely rigid and bulky monodentate ligand, 1-adamantanamine, were synthesized. The aliphatic amine, 1-adamantanamine, is the sole electron donor ligand in these complexes. In addition to spectroscopic characterization, the basic biological activities of the new compounds were investigated and their minimum inhibitory concentrations were determined. The antifungal and antibacterial activities indicate that these compounds could potentially be applied as new therapeutics.",
publisher = "Serbian Chemical Soc, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "Novel silver(I) compounds with 1-adamantanamine",
volume = "83",
number = "6",
pages = "699-705",
doi = "10.2298/JSC171114041J",
url = "Kon_3509"
}
Jeremić, D., Đorđević, M., Miletić, S. B., Anđelković, L., Sladić, D.,& Brčeski, I.. (2018). Novel silver(I) compounds with 1-adamantanamine. in Journal of the Serbian Chemical Society
Serbian Chemical Soc, Belgrade., 83(6), 699-705.
https://doi.org/10.2298/JSC171114041J
Kon_3509
Jeremić D, Đorđević M, Miletić SB, Anđelković L, Sladić D, Brčeski I. Novel silver(I) compounds with 1-adamantanamine. in Journal of the Serbian Chemical Society. 2018;83(6):699-705.
doi:10.2298/JSC171114041J
Kon_3509 .
Jeremić, Dejan, Đorđević, Milena, Miletić, Srđan B., Anđelković, Ljubica, Sladić, Dušan, Brčeski, Ilija, "Novel silver(I) compounds with 1-adamantanamine" in Journal of the Serbian Chemical Society, 83, no. 6 (2018):699-705,
https://doi.org/10.2298/JSC171114041J .,
Kon_3509 .
3
3
4

Supplementary material for the article: Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866

Gruden-Pavlović, Maja; Anđelković, Ljubica; Jissy, Akkarapattiakal Kuriappan; Stepanović, Stepan; Zlatar, Matija; Cui, Qiang; Elstner, Marcus

(Wiley, Hoboken, 2017)

TY  - DATA
AU  - Gruden-Pavlović, Maja
AU  - Anđelković, Ljubica
AU  - Jissy, Akkarapattiakal Kuriappan
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Cui, Qiang
AU  - Elstner, Marcus
PY  - 2017
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/3210
PB  - Wiley, Hoboken
T2  - Journal of Computational Chemistry
T1  - Supplementary material for the article:  Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866
ER  - 
@misc{
author = "Gruden-Pavlović, Maja and Anđelković, Ljubica and Jissy, Akkarapattiakal Kuriappan and Stepanović, Stepan and Zlatar, Matija and Cui, Qiang and Elstner, Marcus",
year = "2017",
publisher = "Wiley, Hoboken",
journal = "Journal of Computational Chemistry",
title = "Supplementary material for the article:  Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866"
}
Gruden-Pavlović, M., Anđelković, L., Jissy, A. K., Stepanović, S., Zlatar, M., Cui, Q.,& Elstner, M.. (2017). Supplementary material for the article:  Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866. in Journal of Computational Chemistry
Wiley, Hoboken..
Gruden-Pavlović M, Anđelković L, Jissy AK, Stepanović S, Zlatar M, Cui Q, Elstner M. Supplementary material for the article:  Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866. in Journal of Computational Chemistry. 2017;..
Gruden-Pavlović, Maja, Anđelković, Ljubica, Jissy, Akkarapattiakal Kuriappan, Stepanović, Stepan, Zlatar, Matija, Cui, Qiang, Elstner, Marcus, "Supplementary material for the article:  Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866" in Journal of Computational Chemistry (2017).

Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines

Anđelković, Ljubica; Stepanović, Stepan; Vlahović, Filip; Zlatar, Matija; Gruden-Pavlović, Maja

(Royal Soc Chemistry, Cambridge, 2016)

TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Stepanović, Stepan
AU  - Vlahović, Filip
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
PY  - 2016
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/2344
AB  - A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium phthalocyanine ion (MgPc-) and the phthalocyanine trianion (Pc3-), also prone to the JT effect, is presented. Our results clarify the origin and provide the microscopic insight into the symmetry breaking process. The JT distortion is highly influenced by the coordination of phthalocyanine to the Mn-II ion, and occurs over the whole system, while the MgPc- complex ion possesses mainly ligand-based instability.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines
VL  - 18
IS  - 42
SP  - 29122
EP  - 29130
DO  - 10.1039/c6cp03859j
UR  - Kon_3160
ER  - 
@article{
author = "Anđelković, Ljubica and Stepanović, Stepan and Vlahović, Filip and Zlatar, Matija and Gruden-Pavlović, Maja",
year = "2016",
abstract = "A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium phthalocyanine ion (MgPc-) and the phthalocyanine trianion (Pc3-), also prone to the JT effect, is presented. Our results clarify the origin and provide the microscopic insight into the symmetry breaking process. The JT distortion is highly influenced by the coordination of phthalocyanine to the Mn-II ion, and occurs over the whole system, while the MgPc- complex ion possesses mainly ligand-based instability.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines",
volume = "18",
number = "42",
pages = "29122-29130",
doi = "10.1039/c6cp03859j",
url = "Kon_3160"
}
Anđelković, L., Stepanović, S., Vlahović, F., Zlatar, M.,& Gruden-Pavlović, M.. (2016). Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 18(42), 29122-29130.
https://doi.org/10.1039/c6cp03859j
Kon_3160
Anđelković L, Stepanović S, Vlahović F, Zlatar M, Gruden-Pavlović M. Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines. in Physical Chemistry Chemical Physics. 2016;18(42):29122-29130.
doi:10.1039/c6cp03859j
Kon_3160 .
Anđelković, Ljubica, Stepanović, Stepan, Vlahović, Filip, Zlatar, Matija, Gruden-Pavlović, Maja, "Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines" in Physical Chemistry Chemical Physics, 18, no. 42 (2016):29122-29130,
https://doi.org/10.1039/c6cp03859j .,
Kon_3160 .
1
11
11
11

Supplementary data for the article: Andjelković, L.; Stepanović, S.; Vlahović, F.; Zlatar, M.; Gruden, M. Resolving the Origin of the Multimode Jahn-Teller Effect in Metallophthalocyanines. Physical Chemistry Chemical Physics 2016, 18 (42), 29122–29130. https://doi.org/10.1039/c6cp03859j

Anđelković, Ljubica; Stepanović, Stepan; Vlahović, Filip; Zlatar, Matija; Gruden-Pavlović, Maja

(Royal Soc Chemistry, Cambridge, 2016)

TY  - DATA
AU  - Anđelković, Ljubica
AU  - Stepanović, Stepan
AU  - Vlahović, Filip
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
PY  - 2016
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/3607
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Supplementary data for the article: Andjelković, L.; Stepanović, S.; Vlahović, F.; Zlatar, M.; Gruden, M. Resolving the Origin of the Multimode Jahn-Teller Effect in Metallophthalocyanines. Physical Chemistry Chemical Physics 2016, 18 (42), 29122–29130. https://doi.org/10.1039/c6cp03859j
ER  - 
@misc{
author = "Anđelković, Ljubica and Stepanović, Stepan and Vlahović, Filip and Zlatar, Matija and Gruden-Pavlović, Maja",
year = "2016",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Supplementary data for the article: Andjelković, L.; Stepanović, S.; Vlahović, F.; Zlatar, M.; Gruden, M. Resolving the Origin of the Multimode Jahn-Teller Effect in Metallophthalocyanines. Physical Chemistry Chemical Physics 2016, 18 (42), 29122–29130. https://doi.org/10.1039/c6cp03859j"
}
Anđelković, L., Stepanović, S., Vlahović, F., Zlatar, M.,& Gruden-Pavlović, M.. (2016). Supplementary data for the article: Andjelković, L.; Stepanović, S.; Vlahović, F.; Zlatar, M.; Gruden, M. Resolving the Origin of the Multimode Jahn-Teller Effect in Metallophthalocyanines. Physical Chemistry Chemical Physics 2016, 18 (42), 29122–29130. https://doi.org/10.1039/c6cp03859j. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge..
Anđelković L, Stepanović S, Vlahović F, Zlatar M, Gruden-Pavlović M. Supplementary data for the article: Andjelković, L.; Stepanović, S.; Vlahović, F.; Zlatar, M.; Gruden, M. Resolving the Origin of the Multimode Jahn-Teller Effect in Metallophthalocyanines. Physical Chemistry Chemical Physics 2016, 18 (42), 29122–29130. https://doi.org/10.1039/c6cp03859j. in Physical Chemistry Chemical Physics. 2016;..
Anđelković, Ljubica, Stepanović, Stepan, Vlahović, Filip, Zlatar, Matija, Gruden-Pavlović, Maja, "Supplementary data for the article: Andjelković, L.; Stepanović, S.; Vlahović, F.; Zlatar, M.; Gruden, M. Resolving the Origin of the Multimode Jahn-Teller Effect in Metallophthalocyanines. Physical Chemistry Chemical Physics 2016, 18 (42), 29122–29130. https://doi.org/10.1039/c6cp03859j" in Physical Chemistry Chemical Physics (2016).

Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene

Anđelković, Ljubica; Perić, Marko; Zlatar, Matija; Gruden-Pavlović, Maja

(Serbian Chemical Soc, Belgrade, 2015)

TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Perić, Marko
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
PY  - 2015
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/1750
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
UR  - Kon_2896
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",
url = "Kon_2896"
}
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
Kon_2896
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
Kon_2896 .
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 .,
Kon_2896 .
1
1
1
2

Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes

Anđelković, Ljubica; Gruden-Pavlović, Maja; Zlatar, Matija

(Elsevier Science Bv, Amsterdam, 2015)

TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Gruden-Pavlović, Maja
AU  - Zlatar, Matija
PY  - 2015
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/1972
AB  - Analysis of the multimode Jahn-Teller (JT) distortion in anions and cations of corannulene and coronene is presented, combining multideterminantal-DFT (MD-DFT) and Intrinsic Distortion Path (IDP) methods. The JT distortion is derived from the sum of contributions of all possible JT active normal modes. The C-C stretching modes play the most important role in the stabilization of the systems, in all investigated species, pushing the nuclei toward the minima on the potential energy surface. The further inspection of the IDP revealed that the relaxation of the geometry arrives in the final part of the path and is encountered by the softest vibrational modes. The same trend was observed in cyclopentadienyl radical, benzene anion, benzene cation and fullerene ions. This gives microscopic origin into the mechanism of the distortion and provides general behavior of the JT effect in these similar molecules. Moreover, MD-DFT and IDP, as fast and fully non-empirical approaches, can be considered as a reliable tool for better understanding of the JT effect. (C) 2015 Elsevier B.V. All rights reserved.
PB  - Elsevier Science Bv, Amsterdam
T2  - Chemical Physics
T1  - Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes
VL  - 460
SP  - 64
EP  - 74
DO  - 10.1016/j.chemphys.2015.05.007
UR  - Kon_2927
ER  - 
@article{
author = "Anđelković, Ljubica and Gruden-Pavlović, Maja and Zlatar, Matija",
year = "2015",
abstract = "Analysis of the multimode Jahn-Teller (JT) distortion in anions and cations of corannulene and coronene is presented, combining multideterminantal-DFT (MD-DFT) and Intrinsic Distortion Path (IDP) methods. The JT distortion is derived from the sum of contributions of all possible JT active normal modes. The C-C stretching modes play the most important role in the stabilization of the systems, in all investigated species, pushing the nuclei toward the minima on the potential energy surface. The further inspection of the IDP revealed that the relaxation of the geometry arrives in the final part of the path and is encountered by the softest vibrational modes. The same trend was observed in cyclopentadienyl radical, benzene anion, benzene cation and fullerene ions. This gives microscopic origin into the mechanism of the distortion and provides general behavior of the JT effect in these similar molecules. Moreover, MD-DFT and IDP, as fast and fully non-empirical approaches, can be considered as a reliable tool for better understanding of the JT effect. (C) 2015 Elsevier B.V. All rights reserved.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Chemical Physics",
title = "Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes",
volume = "460",
pages = "64-74",
doi = "10.1016/j.chemphys.2015.05.007",
url = "Kon_2927"
}
Anđelković, L., Gruden-Pavlović, M.,& Zlatar, M.. (2015). Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes. in Chemical Physics
Elsevier Science Bv, Amsterdam., 460, 64-74.
https://doi.org/10.1016/j.chemphys.2015.05.007
Kon_2927
Anđelković L, Gruden-Pavlović M, Zlatar M. Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes. in Chemical Physics. 2015;460:64-74.
doi:10.1016/j.chemphys.2015.05.007
Kon_2927 .
Anđelković, Ljubica, Gruden-Pavlović, Maja, Zlatar, Matija, "Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes" in Chemical Physics, 460 (2015):64-74,
https://doi.org/10.1016/j.chemphys.2015.05.007 .,
Kon_2927 .
3
6
5
5

Theoretical investigation of the Jahn-Teller effect and the influence of the Jahn-Teller distorton on the properties of chemical systems

Anđelković, Ljubica

(Универзитет у Београду, Хемијски факултет, 2015)

TY  - THES
AU  - Anđelković, Ljubica
PY  - 2015
UR  - http://eteze.bg.ac.rs/application/showtheses?thesesId=3160
UR  - https://fedorabg.bg.ac.rs/fedora/get/o:11487/bdef:Content/download
UR  - http://vbs.rs/scripts/cobiss?command=DISPLAY&base=70036&RID=47670031
UR  - http://nardus.mpn.gov.rs/123456789/5890
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/2675
AB  - Quantum mechanical description of the changes in electronic structure due to distortions in molecular shape and vice versa is given in the form of the vibronic coupling theory. Probably, the most famous concept based on this theory is the Jahn−Teller (JT) effect. The JT theorem states that a molecule with a degenerate electronic state spontaneously distorts along a non-totally symmetric vibrational coordinates. This removes the degeneracy and lowers the energy. In fact, the vibronic coupling, correlation between electronic states and vibrational motion of nuclei, describes all spontaneous symmetry breaking distortions, attributed to the JT, Renner-Teller and pseudo JT effects. The consequences of the JT effect are far-reaching. JT effect affects the high magneto-resistance in manganites, superconductivity in fullerides, aromaticity, molecular stereochemistry, reactivity, magnetic properties of molecules, as well as many other properties. It should be emphasized that the JT effect has inspired very significant scientific discoveries, e.g. the concept of high-temperature superconductivity. The significance of the JT effect is increasingly recognized, hence, quantifying the distortion and getting insight into the mechanism lies at the heart of modern investigations. In this thesis, the JT effect and its consequences on the structure and properties of organic and inorganic molecules, aromaticity, excitonic coupling and excitation energy transfer are studied.The JT effect was analyzed and the JT parameters were determined for the JT active cyclobutadienyl radical cation (C4H4+•), cyclopentadienyl radical (C5H5•), benzene cation (C6H6+), benzene anion (C6H6-), tropyl radical (C7H7•), anions and cations of corannulene and coronene (C20H10- , C20H10+, C24H12- and C24H12+), small metal and metalloid clusters (Na3, Ag3, As4− , Sb4−), hexaflurocuprat(II) ion ([CuF6]4-), manganese chelate complex ([Mn(acac)3]) and the organometallic compound cobaltocene (CoCp2) by the means of...
AB  - Kvantno-mehanički opis promena u elektronskoj strukturi kao posledica distorzije molekula i obrnuto dat je u formi teorije vibronske sprege. Jahn-Teller-ov (JT) efekat je verovatno najpoznatiji koncept zasnovan na ovoj teoriji. Po JT teoremi svi nelinearni molekuli sa degenerisanim elektronskim stanjem spontano se distorguju duž vibracija koje nisu totalno simetrične, pri čemu dolazi do uklanjanja degeneracije uz sniženje energije.U stvari, vibronska sprega, korelacija između elektronskih stanja i pomeraja jezgara, opisuje sve spontane distorzije molekulskih sistema i odnosi se na JT efekat, Renner-Teller-ov efekat i pseudo JT efekat. Posledice JT efekta su dalekosežne. JT efekat utiče na visoku magneto-otpornost manganita, superprovodljivost fulerida, aromatičnost, stereohemiju molekula, reaktivnost, magnetne osobine molekula, kao i mnoge druge osobine. Treba istaći da je JT efekat inspirisao veoma značajna naučna otkrića, na primer, koncept visoko-temperaturne superprovodljivosti. Značaj JT efekta se sve više prepoznaje, stoga, kvantifikovanje distorzije i dobijanje uvida u njen mehanizam se nalazi u centru modernih istraživanja. U okviru ove teze, analiziran je JT efekat i njegove posledice na strukturu i osobine organskih i neorganskih molekula, aromatičnost, ekscitonsku spregu i prenos energije ekscitacije.JT efekat je analiziran i izračunati su JT parametri za ciklobutadienil radikal katjon (C4H4+•), ciklopentadienil radikal (C5H5•), benzen katjon (C6H6+), benzen anjon (C6H6-), tropil radikal (C7H7•), anjone i katjone koranulena i koronena (C20H10- , C20H10+, C24H12- and C24H12+), male metalne i metaloidne klastere (Na3, Ag3, As4− , Sb4−), heksafluorokuprat(II) jon ([CuF6]4-), helatni kompleks mangana ([Mn(acac)3]) i organometalno jedinjenje kobaltocen (CoCp2) primenom multideterminantne teorije funkcionala gustine (eng. Density Functional Theory, DFT). Validacija multideterminantnog DFT metoda je izvedena uz sistematsko ispitivanje uticaja različitih...
PB  - Универзитет у Београду, Хемијски факултет
T2  - Универзитет у Београду
T1  - Theoretical investigation of the Jahn-Teller effect and the influence of the Jahn-Teller distorton on the properties of chemical systems
T1  - Teorijsko proučavanje Jahn-Teller-ovog efekta i njegovog uticaja na osobine hemijskih sistema
ER  - 
@phdthesis{
author = "Anđelković, Ljubica",
year = "2015",
abstract = "Quantum mechanical description of the changes in electronic structure due to distortions in molecular shape and vice versa is given in the form of the vibronic coupling theory. Probably, the most famous concept based on this theory is the Jahn−Teller (JT) effect. The JT theorem states that a molecule with a degenerate electronic state spontaneously distorts along a non-totally symmetric vibrational coordinates. This removes the degeneracy and lowers the energy. In fact, the vibronic coupling, correlation between electronic states and vibrational motion of nuclei, describes all spontaneous symmetry breaking distortions, attributed to the JT, Renner-Teller and pseudo JT effects. The consequences of the JT effect are far-reaching. JT effect affects the high magneto-resistance in manganites, superconductivity in fullerides, aromaticity, molecular stereochemistry, reactivity, magnetic properties of molecules, as well as many other properties. It should be emphasized that the JT effect has inspired very significant scientific discoveries, e.g. the concept of high-temperature superconductivity. The significance of the JT effect is increasingly recognized, hence, quantifying the distortion and getting insight into the mechanism lies at the heart of modern investigations. In this thesis, the JT effect and its consequences on the structure and properties of organic and inorganic molecules, aromaticity, excitonic coupling and excitation energy transfer are studied.The JT effect was analyzed and the JT parameters were determined for the JT active cyclobutadienyl radical cation (C4H4+•), cyclopentadienyl radical (C5H5•), benzene cation (C6H6+), benzene anion (C6H6-), tropyl radical (C7H7•), anions and cations of corannulene and coronene (C20H10- , C20H10+, C24H12- and C24H12+), small metal and metalloid clusters (Na3, Ag3, As4− , Sb4−), hexaflurocuprat(II) ion ([CuF6]4-), manganese chelate complex ([Mn(acac)3]) and the organometallic compound cobaltocene (CoCp2) by the means of..., Kvantno-mehanički opis promena u elektronskoj strukturi kao posledica distorzije molekula i obrnuto dat je u formi teorije vibronske sprege. Jahn-Teller-ov (JT) efekat je verovatno najpoznatiji koncept zasnovan na ovoj teoriji. Po JT teoremi svi nelinearni molekuli sa degenerisanim elektronskim stanjem spontano se distorguju duž vibracija koje nisu totalno simetrične, pri čemu dolazi do uklanjanja degeneracije uz sniženje energije.U stvari, vibronska sprega, korelacija između elektronskih stanja i pomeraja jezgara, opisuje sve spontane distorzije molekulskih sistema i odnosi se na JT efekat, Renner-Teller-ov efekat i pseudo JT efekat. Posledice JT efekta su dalekosežne. JT efekat utiče na visoku magneto-otpornost manganita, superprovodljivost fulerida, aromatičnost, stereohemiju molekula, reaktivnost, magnetne osobine molekula, kao i mnoge druge osobine. Treba istaći da je JT efekat inspirisao veoma značajna naučna otkrića, na primer, koncept visoko-temperaturne superprovodljivosti. Značaj JT efekta se sve više prepoznaje, stoga, kvantifikovanje distorzije i dobijanje uvida u njen mehanizam se nalazi u centru modernih istraživanja. U okviru ove teze, analiziran je JT efekat i njegove posledice na strukturu i osobine organskih i neorganskih molekula, aromatičnost, ekscitonsku spregu i prenos energije ekscitacije.JT efekat je analiziran i izračunati su JT parametri za ciklobutadienil radikal katjon (C4H4+•), ciklopentadienil radikal (C5H5•), benzen katjon (C6H6+), benzen anjon (C6H6-), tropil radikal (C7H7•), anjone i katjone koranulena i koronena (C20H10- , C20H10+, C24H12- and C24H12+), male metalne i metaloidne klastere (Na3, Ag3, As4− , Sb4−), heksafluorokuprat(II) jon ([CuF6]4-), helatni kompleks mangana ([Mn(acac)3]) i organometalno jedinjenje kobaltocen (CoCp2) primenom multideterminantne teorije funkcionala gustine (eng. Density Functional Theory, DFT). Validacija multideterminantnog DFT metoda je izvedena uz sistematsko ispitivanje uticaja različitih...",
publisher = "Универзитет у Београду, Хемијски факултет",
journal = "Универзитет у Београду",
title = "Theoretical investigation of the Jahn-Teller effect and the influence of the Jahn-Teller distorton on the properties of chemical systems, Teorijsko proučavanje Jahn-Teller-ovog efekta i njegovog uticaja na osobine hemijskih sistema"
}
Anđelković, L.. (2015). Theoretical investigation of the Jahn-Teller effect and the influence of the Jahn-Teller distorton on the properties of chemical systems. in Универзитет у Београду
Универзитет у Београду, Хемијски факултет..
Anđelković L. Theoretical investigation of the Jahn-Teller effect and the influence of the Jahn-Teller distorton on the properties of chemical systems. in Универзитет у Београду. 2015;..
Anđelković, Ljubica, "Theoretical investigation of the Jahn-Teller effect and the influence of the Jahn-Teller distorton on the properties of chemical systems" in Универзитет у Београду (2015).

DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters

Perić, Marko; Anđelković, Ljubica; Zlatar, Matija; Daul, Claude; Gruden-Pavlović, Maja

(Pergamon-Elsevier Science Ltd, Oxford, 2014)

TY  - JOUR
AU  - Perić, Marko
AU  - Anđelković, Ljubica
AU  - Zlatar, Matija
AU  - Daul, Claude
AU  - Gruden-Pavlović, Maja
PY  - 2014
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/1839
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. (C) 2014 Elsevier Ltd. All rights reserved.
PB  - Pergamon-Elsevier Science Ltd, Oxford
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
UR  - Kon_2722
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. (C) 2014 Elsevier Ltd. All rights reserved.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
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",
url = "Kon_2722"
}
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
Pergamon-Elsevier Science Ltd, Oxford., 80, 69-80.
https://doi.org/10.1016/j.poly.2014.02.005
Kon_2722
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
Kon_2722 .
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 .,
Kon_2722 .
6
6
5

Supplementary data for article: Stepanović, S.; Anđelković, L.; Zlatar, M.; Anđelković, K. K.; Gruden-Pavlović, M.; Swart, M. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(Semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. Inorganic Chemistry 2013, 52 (23), 13415–13423. https://doi.org/10.1021/ic401752n

Stepanović, Stepan; Anđelković, Ljubica; Zlatar, Matija; Anđelković, Katarina K.; Gruden-Pavlović, Maja; Swart, Marcel

(Amer Chemical Soc, Washington, 2013)

TY  - DATA
AU  - Stepanović, Stepan
AU  - Anđelković, Ljubica
AU  - Zlatar, Matija
AU  - Anđelković, Katarina K.
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2013
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/3516
PB  - Amer Chemical Soc, Washington
T2  - Inorganic Chemistry
T1  - Supplementary data for article: Stepanović, S.; Anđelković, L.; Zlatar, M.; Anđelković, K. K.; Gruden-Pavlović, M.; Swart, M. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(Semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. Inorganic Chemistry 2013, 52 (23), 13415–13423. https://doi.org/10.1021/ic401752n
ER  - 
@misc{
author = "Stepanović, Stepan and Anđelković, Ljubica and Zlatar, Matija and Anđelković, Katarina K. and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2013",
publisher = "Amer Chemical Soc, Washington",
journal = "Inorganic Chemistry",
title = "Supplementary data for article: Stepanović, S.; Anđelković, L.; Zlatar, M.; Anđelković, K. K.; Gruden-Pavlović, M.; Swart, M. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(Semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. Inorganic Chemistry 2013, 52 (23), 13415–13423. https://doi.org/10.1021/ic401752n"
}
Stepanović, S., Anđelković, L., Zlatar, M., Anđelković, K. K., Gruden-Pavlović, M.,& Swart, M.. (2013). Supplementary data for article: Stepanović, S.; Anđelković, L.; Zlatar, M.; Anđelković, K. K.; Gruden-Pavlović, M.; Swart, M. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(Semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. Inorganic Chemistry 2013, 52 (23), 13415–13423. https://doi.org/10.1021/ic401752n. in Inorganic Chemistry
Amer Chemical Soc, Washington..
Stepanović S, Anđelković L, Zlatar M, Anđelković KK, Gruden-Pavlović M, Swart M. Supplementary data for article: Stepanović, S.; Anđelković, L.; Zlatar, M.; Anđelković, K. K.; Gruden-Pavlović, M.; Swart, M. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(Semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. Inorganic Chemistry 2013, 52 (23), 13415–13423. https://doi.org/10.1021/ic401752n. in Inorganic Chemistry. 2013;..
Stepanović, Stepan, Anđelković, Ljubica, Zlatar, Matija, Anđelković, Katarina K., Gruden-Pavlović, Maja, Swart, Marcel, "Supplementary data for article: Stepanović, S.; Anđelković, L.; Zlatar, M.; Anđelković, K. K.; Gruden-Pavlović, M.; Swart, M. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(Semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. Inorganic Chemistry 2013, 52 (23), 13415–13423. https://doi.org/10.1021/ic401752n" in Inorganic Chemistry (2013).

Spherical aromaticity of Jahn-Teller active fullerene ions

Perić, Marko; Anđelković, Ljubica; Zlatar, Matija; Nikolić, Aleksandar S.; Daul, Claude; Gruden-Pavlović, Maja

(Springer Wien, Wien, 2013)

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  - http://cherry.chem.bg.ac.rs/handle/123456789/1588
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
UR  - Kon_2419
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",
url = "Kon_2419"
}
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
Kon_2419
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
Kon_2419 .
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 .,
Kon_2419 .
2
3
3

A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory

Garcia-Fernandez, Pablo; Anđelković, Ljubica; Zlatar, Matija; Gruden-Pavlović, Maja; Dreuw, Andreas

(Amer Inst Physics, Melville, 2013)

TY  - JOUR
AU  - Garcia-Fernandez, Pablo
AU  - Anđelković, Ljubica
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Dreuw, Andreas
PY  - 2013
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/1437
AB  - The interplay of excitonic and vibronic coupling in coupled chromophores determines the efficiency of exciton localization vs delocalization, or in other words, coherent excitation energy transfer vs exciton hopping. For the investigation of exciton localization in large coupled dimers, a model Hamiltonian approach is derived, the ingredients of which can all be obtained from monomer ab initio calculations alone avoiding costly ab initio computation of the full dimer. The accuracy and applicability of this model are exemplified for the benzene dimer by rigorous comparison to ab initio results.
PB  - Amer Inst Physics, Melville
T2  - Journal of Chemical Physics
T1  - A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory
VL  - 139
IS  - 17
DO  - 10.1063/1.4827398
UR  - Kon_2557
ER  - 
@article{
author = "Garcia-Fernandez, Pablo and Anđelković, Ljubica and Zlatar, Matija and Gruden-Pavlović, Maja and Dreuw, Andreas",
year = "2013",
abstract = "The interplay of excitonic and vibronic coupling in coupled chromophores determines the efficiency of exciton localization vs delocalization, or in other words, coherent excitation energy transfer vs exciton hopping. For the investigation of exciton localization in large coupled dimers, a model Hamiltonian approach is derived, the ingredients of which can all be obtained from monomer ab initio calculations alone avoiding costly ab initio computation of the full dimer. The accuracy and applicability of this model are exemplified for the benzene dimer by rigorous comparison to ab initio results.",
publisher = "Amer Inst Physics, Melville",
journal = "Journal of Chemical Physics",
title = "A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory",
volume = "139",
number = "17",
doi = "10.1063/1.4827398",
url = "Kon_2557"
}
Garcia-Fernandez, P., Anđelković, L., Zlatar, M., Gruden-Pavlović, M.,& Dreuw, A.. (2013). A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory. in Journal of Chemical Physics
Amer Inst Physics, Melville., 139(17).
https://doi.org/10.1063/1.4827398
Kon_2557
Garcia-Fernandez P, Anđelković L, Zlatar M, Gruden-Pavlović M, Dreuw A. A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory. in Journal of Chemical Physics. 2013;139(17).
doi:10.1063/1.4827398
Kon_2557 .
Garcia-Fernandez, Pablo, Anđelković, Ljubica, Zlatar, Matija, Gruden-Pavlović, Maja, Dreuw, Andreas, "A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory" in Journal of Chemical Physics, 139, no. 17 (2013),
https://doi.org/10.1063/1.4827398 .,
Kon_2557 .
2
3
3
3

Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study

Stepanović, Stepan; Anđelković, Ljubica; Zlatar, Matija; Anđelković, Katarina K.; Gruden-Pavlović, Maja; Swart, Marcel

(Amer Chemical Soc, Washington, 2013)

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Anđelković, Ljubica
AU  - Zlatar, Matija
AU  - Anđelković, Katarina K.
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2013
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/1448
AB  - We report here a systematic computational study on the effect of the spin state and ligand charge on coordination preferences for a number of 3d-block metal complexes with the 2,6-diacetylpyridinebis(semioxamazide) ligand and its mono- and dianionic analogues. Our calculations show excellent agreement for the geometries compared with the available X-ray structures and clarify some intriguing experimental observations. The absence of a nickel complex in seven-coordination is confirmed here, which is easily explained by inspection of the molecular orbitals that involve the central metal ion. Moreover, we find here that changes in the spin state lead to completely different coordination modes, in contrast to the usual situation that different spin states mainly result in changes in the metal ligand bond lengths. Both effects result from different occupations of a combination of pi- and sigma-antibonding and nonbonding orbitals.
PB  - Amer Chemical Soc, Washington
T2  - Inorganic Chemistry
T1  - Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study
VL  - 52
IS  - 23
SP  - 13415
EP  - 13423
DO  - 10.1021/ic401752n
UR  - Kon_2568
ER  - 
@article{
author = "Stepanović, Stepan and Anđelković, Ljubica and Zlatar, Matija and Anđelković, Katarina K. and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2013",
abstract = "We report here a systematic computational study on the effect of the spin state and ligand charge on coordination preferences for a number of 3d-block metal complexes with the 2,6-diacetylpyridinebis(semioxamazide) ligand and its mono- and dianionic analogues. Our calculations show excellent agreement for the geometries compared with the available X-ray structures and clarify some intriguing experimental observations. The absence of a nickel complex in seven-coordination is confirmed here, which is easily explained by inspection of the molecular orbitals that involve the central metal ion. Moreover, we find here that changes in the spin state lead to completely different coordination modes, in contrast to the usual situation that different spin states mainly result in changes in the metal ligand bond lengths. Both effects result from different occupations of a combination of pi- and sigma-antibonding and nonbonding orbitals.",
publisher = "Amer Chemical Soc, Washington",
journal = "Inorganic Chemistry",
title = "Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study",
volume = "52",
number = "23",
pages = "13415-13423",
doi = "10.1021/ic401752n",
url = "Kon_2568"
}
Stepanović, S., Anđelković, L., Zlatar, M., Anđelković, K. K., Gruden-Pavlović, M.,& Swart, M.. (2013). Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. in Inorganic Chemistry
Amer Chemical Soc, Washington., 52(23), 13415-13423.
https://doi.org/10.1021/ic401752n
Kon_2568
Stepanović S, Anđelković L, Zlatar M, Anđelković KK, Gruden-Pavlović M, Swart M. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. in Inorganic Chemistry. 2013;52(23):13415-13423.
doi:10.1021/ic401752n
Kon_2568 .
Stepanović, Stepan, Anđelković, Ljubica, Zlatar, Matija, Anđelković, Katarina K., Gruden-Pavlović, Maja, Swart, Marcel, "Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study" in Inorganic Chemistry, 52, no. 23 (2013):13415-13423,
https://doi.org/10.1021/ic401752n .,
Kon_2568 .
5
13
13
13

The choice of the exchange-correlation functional for the determination of the jahnteller parameters by the density functional theory

Anđelković, Ljubica; Gruden-Pavlović, Maja; Daul, Claude; Zlatar, Matija

(Wiley-Blackwell, Hoboken, 2013)

TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Gruden-Pavlović, Maja
AU  - Daul, Claude
AU  - Zlatar, Matija
PY  - 2013
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/1600
AB  - The JahnTeller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 47), bis(cyclopentadienyl)cobalt(II) (cobaltocene), a sodium cluster (Na3), a silver cluster (Ag3), the hexaflurocuprate(II) ion ([CuF6]4), and tris(acetylacetonato)manganese(III) ([Mn(acac)3]) have been evaluated by the means of the multideterminantal density functional theory using the most common approximations, to clarify which type of exchange-correlation functional should be used in analysis of the JT effect. The results are compared with available experimental and theoretical data. The choice of the functional strongly depends on the chemical system at hand, but to obtain fast and qualitatively reliable results, the local density approximation may be taken as satisfactory, regardless of the diversity of the systems prone to a JT distortion.
PB  - Wiley-Blackwell, Hoboken
T2  - International Journal of Quantum Chemistry
T1  - The choice of the exchange-correlation functional for the determination of the jahnteller parameters by the density functional theory
VL  - 113
IS  - 6
SP  - 859
EP  - 864
DO  - 10.1002/qua.24245
UR  - Kon_2431
ER  - 
@article{
author = "Anđelković, Ljubica and Gruden-Pavlović, Maja and Daul, Claude and Zlatar, Matija",
year = "2013",
abstract = "The JahnTeller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 47), bis(cyclopentadienyl)cobalt(II) (cobaltocene), a sodium cluster (Na3), a silver cluster (Ag3), the hexaflurocuprate(II) ion ([CuF6]4), and tris(acetylacetonato)manganese(III) ([Mn(acac)3]) have been evaluated by the means of the multideterminantal density functional theory using the most common approximations, to clarify which type of exchange-correlation functional should be used in analysis of the JT effect. The results are compared with available experimental and theoretical data. The choice of the functional strongly depends on the chemical system at hand, but to obtain fast and qualitatively reliable results, the local density approximation may be taken as satisfactory, regardless of the diversity of the systems prone to a JT distortion.",
publisher = "Wiley-Blackwell, Hoboken",
journal = "International Journal of Quantum Chemistry",
title = "The choice of the exchange-correlation functional for the determination of the jahnteller parameters by the density functional theory",
volume = "113",
number = "6",
pages = "859-864",
doi = "10.1002/qua.24245",
url = "Kon_2431"
}
Anđelković, L., Gruden-Pavlović, M., Daul, C.,& Zlatar, M.. (2013). The choice of the exchange-correlation functional for the determination of the jahnteller parameters by the density functional theory. in International Journal of Quantum Chemistry
Wiley-Blackwell, Hoboken., 113(6), 859-864.
https://doi.org/10.1002/qua.24245
Kon_2431
Anđelković L, Gruden-Pavlović M, Daul C, Zlatar M. The choice of the exchange-correlation functional for the determination of the jahnteller parameters by the density functional theory. in International Journal of Quantum Chemistry. 2013;113(6):859-864.
doi:10.1002/qua.24245
Kon_2431 .
Anđelković, Ljubica, Gruden-Pavlović, Maja, Daul, Claude, Zlatar, Matija, "The choice of the exchange-correlation functional for the determination of the jahnteller parameters by the density functional theory" in International Journal of Quantum Chemistry, 113, no. 6 (2013):859-864,
https://doi.org/10.1002/qua.24245 .,
Kon_2431 .
11
12
12

Supplementary data for article: Anđelković, L.; Gruden-Pavlović, M.; Daul, C.; Zlatar, M. The Choice of the Exchange-Correlation Functional for the Determination of the Jahnteller Parameters by the Density Functional Theory. International Journal of Quantum Chemistry 2013, 113 (6), 859–864. https://doi.org/10.1002/qua.24245

Anđelković, Ljubica; Gruden-Pavlović, Maja; Daul, Claude; Zlatar, Matija

(Wiley-Blackwell, Hoboken, 2013)

TY  - DATA
AU  - Anđelković, Ljubica
AU  - Gruden-Pavlović, Maja
AU  - Daul, Claude
AU  - Zlatar, Matija
PY  - 2013
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/3551
PB  - Wiley-Blackwell, Hoboken
T2  - International Journal of Quantum Chemistry
T1  - Supplementary data for article: Anđelković, L.; Gruden-Pavlović, M.; Daul, C.; Zlatar, M. The Choice of the Exchange-Correlation Functional for the Determination of the Jahnteller Parameters by the Density Functional Theory. International Journal of Quantum Chemistry 2013, 113 (6), 859–864. https://doi.org/10.1002/qua.24245
ER  - 
@misc{
author = "Anđelković, Ljubica and Gruden-Pavlović, Maja and Daul, Claude and Zlatar, Matija",
year = "2013",
publisher = "Wiley-Blackwell, Hoboken",
journal = "International Journal of Quantum Chemistry",
title = "Supplementary data for article: Anđelković, L.; Gruden-Pavlović, M.; Daul, C.; Zlatar, M. The Choice of the Exchange-Correlation Functional for the Determination of the Jahnteller Parameters by the Density Functional Theory. International Journal of Quantum Chemistry 2013, 113 (6), 859–864. https://doi.org/10.1002/qua.24245"
}
Anđelković, L., Gruden-Pavlović, M., Daul, C.,& Zlatar, M.. (2013). Supplementary data for article: Anđelković, L.; Gruden-Pavlović, M.; Daul, C.; Zlatar, M. The Choice of the Exchange-Correlation Functional for the Determination of the Jahnteller Parameters by the Density Functional Theory. International Journal of Quantum Chemistry 2013, 113 (6), 859–864. https://doi.org/10.1002/qua.24245. in International Journal of Quantum Chemistry
Wiley-Blackwell, Hoboken..
Anđelković L, Gruden-Pavlović M, Daul C, Zlatar M. Supplementary data for article: Anđelković, L.; Gruden-Pavlović, M.; Daul, C.; Zlatar, M. The Choice of the Exchange-Correlation Functional for the Determination of the Jahnteller Parameters by the Density Functional Theory. International Journal of Quantum Chemistry 2013, 113 (6), 859–864. https://doi.org/10.1002/qua.24245. in International Journal of Quantum Chemistry. 2013;..
Anđelković, Ljubica, Gruden-Pavlović, Maja, Daul, Claude, Zlatar, Matija, "Supplementary data for article: Anđelković, L.; Gruden-Pavlović, M.; Daul, C.; Zlatar, M. The Choice of the Exchange-Correlation Functional for the Determination of the Jahnteller Parameters by the Density Functional Theory. International Journal of Quantum Chemistry 2013, 113 (6), 859–864. https://doi.org/10.1002/qua.24245" in International Journal of Quantum Chemistry (2013).

Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity?

Anđelković, Ljubica; Perić, Marko; Zlatar, Matija; Grubišić, Sonja; Gruden-Pavlović, Maja

(Pergamon-Elsevier Science Ltd, Oxford, 2012)

TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Perić, Marko
AU  - Zlatar, Matija
AU  - Grubišić, Sonja
AU  - Gruden-Pavlović, Maja
PY  - 2012
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/1253
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. (C) 2011 Elsevier Ltd. All rights reserved.
PB  - Pergamon-Elsevier Science Ltd, Oxford
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
UR  - Kon_2275
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. (C) 2011 Elsevier Ltd. All rights reserved.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
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",
url = "Kon_2275"
}
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
Pergamon-Elsevier Science Ltd, Oxford., 53(7), 794-799.
https://doi.org/10.1016/j.tetlet.2011.12.008
Kon_2275
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
Kon_2275 .
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 .,
Kon_2275 .
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