Perić, Marko

Link to this page

Authority KeyName Variants
orcid::0000-0001-8094-8464
  • Perić, Marko (25)
Projects
Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology Swiss National Science Foundation
Diagnostics and Optimization of Plasma Sources Important for Applications COST Action [CM1305, CM1006]
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 Structure-properties relationships of natural and synthetic molecules and their metal complexes
Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200017 (University of Belgrade, Institute of Nuclear Sciences 'Vinča', Belgrade-Vinča) Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200168 (University of Belgrade, Faculty of Chemistry)
Magnetic and radionuclide labeled nanostructured materials for medical applications Magbiovin project (FP7-ERAChairs-Pilot Call-2013, Grant agreement: 621375)
MICINN (Ministry of Science and Innovation, Spain) Ministerio de Ciencia e Innovacion (MICINN) [CTQ2011-25086/BQU]
Ramon y Cajal programme [RYC-2013-12515] Spanish Ministerio of Economia y Competitividad [FIS2012-37549-C05-4]
Swiss State Secretariat for Research and Innovation COST CMST Action [CM1002]
Hemijske i biohemijske konsekvence metal-ligand interakcija, II. deo Ministarstvo prosvete, nauke i tehnološkog razvoja Republike Srbije (451-03-68/2020-14)
Serbian-Spanish collaboration project [PRI-AIBSE-2011-1230, 451-03-02635/2011-14/5] Spanish Ministerio de Industria e Innovacion [FIS2009-07083]
The VINCENT Center of Excellence.

Author's Bibliography

Transmittance Measurements in Non-alternating Magnetic Field as Reliable Method for Determining of Heating Properties of Phosphate and Phosphonate Coated Fe3O4 Magnetic Nanoparticles

Radović, Magdalena; Mirković, Marija; Nikolić, Aleksandar S.; Kuraica, Milorad; Iskrenović, Predrag; Milanović, Zorana; Vranješ-Đurić, Sanja; Perić, Marko

(Springer, 2021)

TY  - JOUR
AU  - Radović, Magdalena
AU  - Mirković, Marija
AU  - Nikolić, Aleksandar S.
AU  - Kuraica, Milorad
AU  - Iskrenović, Predrag
AU  - Milanović, Zorana
AU  - Vranješ-Đurić, Sanja
AU  - Perić, Marko
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4569
AB  - Different phosphates and phosphonates have shown excellent coating ability toward magnetic nanoparticles, improving their stability and biocompatibility which enables their biomedical application. The magnetic hyperthermia efficiency of phosphates (IDP and IHP) and phosphonates (MDP and HEDP) coated Fe3O4 magnetic nanoparticles (MNPs) were evaluated in an alternating magnetic field. For a deeper understanding of hyperthermia, the behavior of investigated MNPs in the non-alternating magnetic field was monitored by measuring the transparency of the sample. To investigate their theranostic potential coated Fe3O4-MNPs were radiolabeled with radionuclide 177Lu. Phosphate coated MNPs were radiolabeled in high radiolabeling yield (> 99%) while phosphonate coated MNPs reached maximum radiolabeling yield of 78%. Regardless lower radiolabeling yield both radiolabeled phosphonate MNPs may be further purified reaching radiochemical purity of more than 95%. In vitro stabile radiolabeled nanoparticles in saline and HSA were obtained. The high heating ability of phosphates and phosphonates coated MNPs as sine qua non for efficient in vivo hyperthermia treatment and satisfactory radiolabeling yield justifies their further research in order to develop new theranostic agents. © 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.
PB  - Springer
T2  - Journal of Inorganic and Organometallic Polymers and Materials
T1  - Transmittance Measurements in Non-alternating Magnetic Field as Reliable Method for Determining of Heating Properties of Phosphate and Phosphonate Coated Fe3O4 Magnetic Nanoparticles
VL  - 31
SP  - 4426
EP  - 4433
DO  - 10.1007/s10904-021-02059-1
ER  - 
@article{
author = "Radović, Magdalena and Mirković, Marija and Nikolić, Aleksandar S. and Kuraica, Milorad and Iskrenović, Predrag and Milanović, Zorana and Vranješ-Đurić, Sanja and Perić, Marko",
year = "2021",
abstract = "Different phosphates and phosphonates have shown excellent coating ability toward magnetic nanoparticles, improving their stability and biocompatibility which enables their biomedical application. The magnetic hyperthermia efficiency of phosphates (IDP and IHP) and phosphonates (MDP and HEDP) coated Fe3O4 magnetic nanoparticles (MNPs) were evaluated in an alternating magnetic field. For a deeper understanding of hyperthermia, the behavior of investigated MNPs in the non-alternating magnetic field was monitored by measuring the transparency of the sample. To investigate their theranostic potential coated Fe3O4-MNPs were radiolabeled with radionuclide 177Lu. Phosphate coated MNPs were radiolabeled in high radiolabeling yield (> 99%) while phosphonate coated MNPs reached maximum radiolabeling yield of 78%. Regardless lower radiolabeling yield both radiolabeled phosphonate MNPs may be further purified reaching radiochemical purity of more than 95%. In vitro stabile radiolabeled nanoparticles in saline and HSA were obtained. The high heating ability of phosphates and phosphonates coated MNPs as sine qua non for efficient in vivo hyperthermia treatment and satisfactory radiolabeling yield justifies their further research in order to develop new theranostic agents. © 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.",
publisher = "Springer",
journal = "Journal of Inorganic and Organometallic Polymers and Materials",
title = "Transmittance Measurements in Non-alternating Magnetic Field as Reliable Method for Determining of Heating Properties of Phosphate and Phosphonate Coated Fe3O4 Magnetic Nanoparticles",
volume = "31",
pages = "4426-4433",
doi = "10.1007/s10904-021-02059-1"
}
Radović, M., Mirković, M., Nikolić, A. S., Kuraica, M., Iskrenović, P., Milanović, Z., Vranješ-Đurić, S.,& Perić, M.. (2021). Transmittance Measurements in Non-alternating Magnetic Field as Reliable Method for Determining of Heating Properties of Phosphate and Phosphonate Coated Fe3O4 Magnetic Nanoparticles. in Journal of Inorganic and Organometallic Polymers and Materials
Springer., 31, 4426-4433.
https://doi.org/10.1007/s10904-021-02059-1
Radović M, Mirković M, Nikolić AS, Kuraica M, Iskrenović P, Milanović Z, Vranješ-Đurić S, Perić M. Transmittance Measurements in Non-alternating Magnetic Field as Reliable Method for Determining of Heating Properties of Phosphate and Phosphonate Coated Fe3O4 Magnetic Nanoparticles. in Journal of Inorganic and Organometallic Polymers and Materials. 2021;31:4426-4433.
doi:10.1007/s10904-021-02059-1 .
Radović, Magdalena, Mirković, Marija, Nikolić, Aleksandar S., Kuraica, Milorad, Iskrenović, Predrag, Milanović, Zorana, Vranješ-Đurić, Sanja, Perić, Marko, "Transmittance Measurements in Non-alternating Magnetic Field as Reliable Method for Determining of Heating Properties of Phosphate and Phosphonate Coated Fe3O4 Magnetic Nanoparticles" in Journal of Inorganic and Organometallic Polymers and Materials, 31 (2021):4426-4433,
https://doi.org/10.1007/s10904-021-02059-1 . .

Supplementary data for the article: Radović, M.; Mirković, M.; Nikolić, A. S.; Kuraica, M.; Iskrenović, P.; Milanović, Z.; Vranješ-Đurić, S.; Perić, M. Transmittance Measurements in Non-Alternating Magnetic Field as Reliable Method for Determining of Heating Properties of Phosphate and Phosphonate Coated Fe3O4 Magnetic Nanoparticles. Journal of Inorganic and Organometallic Polymers and Materials 2021. https://doi.org/10.1007/s10904-021-02059-1.

Radović, Magdalena; Mirković, Marija; Nikolić, Aleksandar S.; Kuraica, Milorad; Iskrenović, Predrag; Milanović, Zorana; Vranješ-Đurić, Sanja; Perić, Marko

(Springer, 2021)

TY  - DATA
AU  - Radović, Magdalena
AU  - Mirković, Marija
AU  - Nikolić, Aleksandar S.
AU  - Kuraica, Milorad
AU  - Iskrenović, Predrag
AU  - Milanović, Zorana
AU  - Vranješ-Đurić, Sanja
AU  - Perić, Marko
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4570
PB  - Springer
T2  - Journal of Inorganic and Organometallic Polymers and Materials
T1  - Supplementary data for the article: Radović, M.; Mirković, M.; Nikolić, A. S.; Kuraica, M.; Iskrenović, P.; Milanović, Z.; Vranješ-Đurić, S.; Perić, M. Transmittance Measurements in Non-Alternating Magnetic Field as Reliable Method for Determining of Heating Properties of Phosphate and Phosphonate Coated Fe3O4 Magnetic Nanoparticles. Journal of Inorganic and Organometallic Polymers and Materials 2021. https://doi.org/10.1007/s10904-021-02059-1.
ER  - 
@misc{
author = "Radović, Magdalena and Mirković, Marija and Nikolić, Aleksandar S. and Kuraica, Milorad and Iskrenović, Predrag and Milanović, Zorana and Vranješ-Đurić, Sanja and Perić, Marko",
year = "2021",
publisher = "Springer",
journal = "Journal of Inorganic and Organometallic Polymers and Materials",
title = "Supplementary data for the article: Radović, M.; Mirković, M.; Nikolić, A. S.; Kuraica, M.; Iskrenović, P.; Milanović, Z.; Vranješ-Đurić, S.; Perić, M. Transmittance Measurements in Non-Alternating Magnetic Field as Reliable Method for Determining of Heating Properties of Phosphate and Phosphonate Coated Fe3O4 Magnetic Nanoparticles. Journal of Inorganic and Organometallic Polymers and Materials 2021. https://doi.org/10.1007/s10904-021-02059-1."
}
Radović, M., Mirković, M., Nikolić, A. S., Kuraica, M., Iskrenović, P., Milanović, Z., Vranješ-Đurić, S.,& Perić, M.. (2021). Supplementary data for the article: Radović, M.; Mirković, M.; Nikolić, A. S.; Kuraica, M.; Iskrenović, P.; Milanović, Z.; Vranješ-Đurić, S.; Perić, M. Transmittance Measurements in Non-Alternating Magnetic Field as Reliable Method for Determining of Heating Properties of Phosphate and Phosphonate Coated Fe3O4 Magnetic Nanoparticles. Journal of Inorganic and Organometallic Polymers and Materials 2021. https://doi.org/10.1007/s10904-021-02059-1.. in Journal of Inorganic and Organometallic Polymers and Materials
Springer..
Radović M, Mirković M, Nikolić AS, Kuraica M, Iskrenović P, Milanović Z, Vranješ-Đurić S, Perić M. Supplementary data for the article: Radović, M.; Mirković, M.; Nikolić, A. S.; Kuraica, M.; Iskrenović, P.; Milanović, Z.; Vranješ-Đurić, S.; Perić, M. Transmittance Measurements in Non-Alternating Magnetic Field as Reliable Method for Determining of Heating Properties of Phosphate and Phosphonate Coated Fe3O4 Magnetic Nanoparticles. Journal of Inorganic and Organometallic Polymers and Materials 2021. https://doi.org/10.1007/s10904-021-02059-1.. in Journal of Inorganic and Organometallic Polymers and Materials. 2021;..
Radović, Magdalena, Mirković, Marija, Nikolić, Aleksandar S., Kuraica, Milorad, Iskrenović, Predrag, Milanović, Zorana, Vranješ-Đurić, Sanja, Perić, Marko, "Supplementary data for the article: Radović, M.; Mirković, M.; Nikolić, A. S.; Kuraica, M.; Iskrenović, P.; Milanović, Z.; Vranješ-Đurić, S.; Perić, M. Transmittance Measurements in Non-Alternating Magnetic Field as Reliable Method for Determining of Heating Properties of Phosphate and Phosphonate Coated Fe3O4 Magnetic Nanoparticles. Journal of Inorganic and Organometallic Polymers and Materials 2021. https://doi.org/10.1007/s10904-021-02059-1." in Journal of Inorganic and Organometallic Polymers and Materials (2021).

The analysis of 2,3-dicarboxypropane-1,1-diphosphonic acid-coated magnetite nanoparticles under an external magnetic field and their radiolabeling for possible theranostic applications

Perić, Marko; Radović, Magdalena; Mirković, Marija D; Nikolić, Aleksandar S.; Iskrenović, Predrag; Janković, Drina; Vranješ-Đurić, Sanja

(The Royal Society of Chemistry, 2019)

TY  - JOUR
AU  - Perić, Marko
AU  - Radović, Magdalena
AU  - Mirković, Marija D
AU  - Nikolić, Aleksandar S.
AU  - Iskrenović, Predrag
AU  - Janković, Drina
AU  - Vranješ-Đurić, Sanja
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2910
AB  - The advances in nanotechnology are directed towards the development of new theranostic agents based on magnetic nanoparticles that can be used for both cancer detection and treatment. In this study, 2,3-dicarboxypropane-1,1-diphosphonic acid-coated magnetite nanoparticles (Fe 3 O 4 -DPD MNPs) were evaluated for their theranostic application using different methods. The magnetic hyperthermia efficiency of the Fe 3 O 4 -DPD MNPs was investigated in saline solution with ionic strengths between 0.05 and 1.0 mol dm −3 . For a better understanding of hyperthermia, the behavior of Fe 3 O 4 -DPD MNPs under a non-alternating magnetic field was studied, and the transparency of the sample was measured. Furthermore, the radiotracer method using the radionuclides 99m Tc and 90 Y was applied as a reliable and powerful method for evaluating the in vivo behavior of a nanoprobe; a high radiolabeling yield (>93%), in vitro and in vivo stability of the radiolabeled nanoparticles and high heating effect were observed, thus paving the way for the possible theranostic applications of Fe 3 O 4 -DPD MNPs.
PB  - The Royal Society of Chemistry
T2  - New Journal of Chemistry
T1  - The analysis of 2,3-dicarboxypropane-1,1-diphosphonic acid-coated magnetite nanoparticles under an external magnetic field and their radiolabeling for possible theranostic applications
VL  - 43
IS  - 15
SP  - 5932
EP  - 5939
DO  - 10.1039/c8nj06478d
ER  - 
@article{
author = "Perić, Marko and Radović, Magdalena and Mirković, Marija D and Nikolić, Aleksandar S. and Iskrenović, Predrag and Janković, Drina and Vranješ-Đurić, Sanja",
year = "2019",
abstract = "The advances in nanotechnology are directed towards the development of new theranostic agents based on magnetic nanoparticles that can be used for both cancer detection and treatment. In this study, 2,3-dicarboxypropane-1,1-diphosphonic acid-coated magnetite nanoparticles (Fe 3 O 4 -DPD MNPs) were evaluated for their theranostic application using different methods. The magnetic hyperthermia efficiency of the Fe 3 O 4 -DPD MNPs was investigated in saline solution with ionic strengths between 0.05 and 1.0 mol dm −3 . For a better understanding of hyperthermia, the behavior of Fe 3 O 4 -DPD MNPs under a non-alternating magnetic field was studied, and the transparency of the sample was measured. Furthermore, the radiotracer method using the radionuclides 99m Tc and 90 Y was applied as a reliable and powerful method for evaluating the in vivo behavior of a nanoprobe; a high radiolabeling yield (>93%), in vitro and in vivo stability of the radiolabeled nanoparticles and high heating effect were observed, thus paving the way for the possible theranostic applications of Fe 3 O 4 -DPD MNPs.",
publisher = "The Royal Society of Chemistry",
journal = "New Journal of Chemistry",
title = "The analysis of 2,3-dicarboxypropane-1,1-diphosphonic acid-coated magnetite nanoparticles under an external magnetic field and their radiolabeling for possible theranostic applications",
volume = "43",
number = "15",
pages = "5932-5939",
doi = "10.1039/c8nj06478d"
}
Perić, M., Radović, M., Mirković, M. D., Nikolić, A. S., Iskrenović, P., Janković, D.,& Vranješ-Đurić, S.. (2019). The analysis of 2,3-dicarboxypropane-1,1-diphosphonic acid-coated magnetite nanoparticles under an external magnetic field and their radiolabeling for possible theranostic applications. in New Journal of Chemistry
The Royal Society of Chemistry., 43(15), 5932-5939.
https://doi.org/10.1039/c8nj06478d
Perić M, Radović M, Mirković MD, Nikolić AS, Iskrenović P, Janković D, Vranješ-Đurić S. The analysis of 2,3-dicarboxypropane-1,1-diphosphonic acid-coated magnetite nanoparticles under an external magnetic field and their radiolabeling for possible theranostic applications. in New Journal of Chemistry. 2019;43(15):5932-5939.
doi:10.1039/c8nj06478d .
Perić, Marko, Radović, Magdalena, Mirković, Marija D, Nikolić, Aleksandar S., Iskrenović, Predrag, Janković, Drina, Vranješ-Đurić, Sanja, "The analysis of 2,3-dicarboxypropane-1,1-diphosphonic acid-coated magnetite nanoparticles under an external magnetic field and their radiolabeling for possible theranostic applications" in New Journal of Chemistry, 43, no. 15 (2019):5932-5939,
https://doi.org/10.1039/c8nj06478d . .
2
1
1

The analysis of 2,3-dicarboxypropane-1,1-diphosphonic acid-coated magnetite nanoparticles under an external magnetic field and their radiolabeling for possible theranostic applications

Perić, Marko; Radović, Magdalena; Mirković, Marija D.; Nikolić, Aleksandar S.; Iskrenović, Predrag; Janković, Drina; Vranješ-Đurić, Sanja

(The Royal Society of Chemistry, 2019)

TY  - JOUR
AU  - Perić, Marko
AU  - Radović, Magdalena
AU  - Mirković, Marija D.
AU  - Nikolić, Aleksandar S.
AU  - Iskrenović, Predrag
AU  - Janković, Drina
AU  - Vranješ-Đurić, Sanja
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2911
AB  - The advances in nanotechnology are directed towards the development of new theranostic agents based on magnetic nanoparticles that can be used for both cancer detection and treatment. In this study, 2,3-dicarboxypropane-1,1-diphosphonic acid-coated magnetite nanoparticles (Fe 3 O 4 -DPD MNPs) were evaluated for their theranostic application using different methods. The magnetic hyperthermia efficiency of the Fe 3 O 4 -DPD MNPs was investigated in saline solution with ionic strengths between 0.05 and 1.0 mol dm −3 . For a better understanding of hyperthermia, the behavior of Fe 3 O 4 -DPD MNPs under a non-alternating magnetic field was studied, and the transparency of the sample was measured. Furthermore, the radiotracer method using the radionuclides 99m Tc and 90 Y was applied as a reliable and powerful method for evaluating the in vivo behavior of a nanoprobe; a high radiolabeling yield (>93%), in vitro and in vivo stability of the radiolabeled nanoparticles and high heating effect were observed, thus paving the way for the possible theranostic applications of Fe 3 O 4 -DPD MNPs.
PB  - The Royal Society of Chemistry
T2  - New Journal of Chemistry
T1  - The analysis of 2,3-dicarboxypropane-1,1-diphosphonic acid-coated magnetite nanoparticles under an external magnetic field and their radiolabeling for possible theranostic applications
VL  - 43
IS  - 15
SP  - 5932
EP  - 5939
DO  - 10.1039/c8nj06478d
ER  - 
@article{
author = "Perić, Marko and Radović, Magdalena and Mirković, Marija D. and Nikolić, Aleksandar S. and Iskrenović, Predrag and Janković, Drina and Vranješ-Đurić, Sanja",
year = "2019",
abstract = "The advances in nanotechnology are directed towards the development of new theranostic agents based on magnetic nanoparticles that can be used for both cancer detection and treatment. In this study, 2,3-dicarboxypropane-1,1-diphosphonic acid-coated magnetite nanoparticles (Fe 3 O 4 -DPD MNPs) were evaluated for their theranostic application using different methods. The magnetic hyperthermia efficiency of the Fe 3 O 4 -DPD MNPs was investigated in saline solution with ionic strengths between 0.05 and 1.0 mol dm −3 . For a better understanding of hyperthermia, the behavior of Fe 3 O 4 -DPD MNPs under a non-alternating magnetic field was studied, and the transparency of the sample was measured. Furthermore, the radiotracer method using the radionuclides 99m Tc and 90 Y was applied as a reliable and powerful method for evaluating the in vivo behavior of a nanoprobe; a high radiolabeling yield (>93%), in vitro and in vivo stability of the radiolabeled nanoparticles and high heating effect were observed, thus paving the way for the possible theranostic applications of Fe 3 O 4 -DPD MNPs.",
publisher = "The Royal Society of Chemistry",
journal = "New Journal of Chemistry",
title = "The analysis of 2,3-dicarboxypropane-1,1-diphosphonic acid-coated magnetite nanoparticles under an external magnetic field and their radiolabeling for possible theranostic applications",
volume = "43",
number = "15",
pages = "5932-5939",
doi = "10.1039/c8nj06478d"
}
Perić, M., Radović, M., Mirković, M. D., Nikolić, A. S., Iskrenović, P., Janković, D.,& Vranješ-Đurić, S.. (2019). The analysis of 2,3-dicarboxypropane-1,1-diphosphonic acid-coated magnetite nanoparticles under an external magnetic field and their radiolabeling for possible theranostic applications. in New Journal of Chemistry
The Royal Society of Chemistry., 43(15), 5932-5939.
https://doi.org/10.1039/c8nj06478d
Perić M, Radović M, Mirković MD, Nikolić AS, Iskrenović P, Janković D, Vranješ-Đurić S. The analysis of 2,3-dicarboxypropane-1,1-diphosphonic acid-coated magnetite nanoparticles under an external magnetic field and their radiolabeling for possible theranostic applications. in New Journal of Chemistry. 2019;43(15):5932-5939.
doi:10.1039/c8nj06478d .
Perić, Marko, Radović, Magdalena, Mirković, Marija D., Nikolić, Aleksandar S., Iskrenović, Predrag, Janković, Drina, Vranješ-Đurić, Sanja, "The analysis of 2,3-dicarboxypropane-1,1-diphosphonic acid-coated magnetite nanoparticles under an external magnetic field and their radiolabeling for possible theranostic applications" in New Journal of Chemistry, 43, no. 15 (2019):5932-5939,
https://doi.org/10.1039/c8nj06478d . .
2
1
1

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

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

(Springer-Verlag GmbH Austria, 2019)

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

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

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

(Springer-Verlag GmbH Austria, 2019)

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

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

External magnetic field influence on magnetite and cobalt-ferrite nano-particles in ferrofluid

Kuraica, Milorad M.; Iskrenović, Predrag; Perić, Marko; Krstić, Ivan; Nikolić, Aleksandar S.

(Springer International Publishing Ag, Cham, 2018)

TY  - JOUR
AU  - Kuraica, Milorad M.
AU  - Iskrenović, Predrag
AU  - Perić, Marko
AU  - Krstić, Ivan
AU  - Nikolić, Aleksandar S.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2146
AB  - Using simple optical measurements, the selective spectral behavior of suspended nano-particles of magnetite (Fe3O4) and cobalt-ferrite (CoFe2O4) coated with starch, was observed through switching on/off of external magnetic field. The field strength was varied in the interval 30-300 mT. In these transient regimes, the unexpected and unusually large changes of transmitted light occur. An explanation is suggested, within the model based on ordering of magnetic moments of nano-particles along the lines of magnetic field into magnetic chains and organization of magnetic chains into spatial structure-a quasi-lattice. This fact indicates the possibility of more efficient local heating of nano-particles in the fast changing magnetic field; for instance when taking magnetic nano-particles for therapeutic purposes.
PB  - Springer International Publishing Ag, Cham
T2  - Chemical Papers = Chemicke Zvesti
T1  - External magnetic field influence on magnetite and cobalt-ferrite nano-particles in ferrofluid
VL  - 72
IS  - 6
SP  - 1535
EP  - 1542
DO  - 10.1007/s11696-017-0380-8
UR  - Kon_3477
ER  - 
@article{
author = "Kuraica, Milorad M. and Iskrenović, Predrag and Perić, Marko and Krstić, Ivan and Nikolić, Aleksandar S.",
year = "2018",
abstract = "Using simple optical measurements, the selective spectral behavior of suspended nano-particles of magnetite (Fe3O4) and cobalt-ferrite (CoFe2O4) coated with starch, was observed through switching on/off of external magnetic field. The field strength was varied in the interval 30-300 mT. In these transient regimes, the unexpected and unusually large changes of transmitted light occur. An explanation is suggested, within the model based on ordering of magnetic moments of nano-particles along the lines of magnetic field into magnetic chains and organization of magnetic chains into spatial structure-a quasi-lattice. This fact indicates the possibility of more efficient local heating of nano-particles in the fast changing magnetic field; for instance when taking magnetic nano-particles for therapeutic purposes.",
publisher = "Springer International Publishing Ag, Cham",
journal = "Chemical Papers = Chemicke Zvesti",
title = "External magnetic field influence on magnetite and cobalt-ferrite nano-particles in ferrofluid",
volume = "72",
number = "6",
pages = "1535-1542",
doi = "10.1007/s11696-017-0380-8",
url = "Kon_3477"
}
Kuraica, M. M., Iskrenović, P., Perić, M., Krstić, I.,& Nikolić, A. S.. (2018). External magnetic field influence on magnetite and cobalt-ferrite nano-particles in ferrofluid. in Chemical Papers = Chemicke Zvesti
Springer International Publishing Ag, Cham., 72(6), 1535-1542.
https://doi.org/10.1007/s11696-017-0380-8
Kon_3477
Kuraica MM, Iskrenović P, Perić M, Krstić I, Nikolić AS. External magnetic field influence on magnetite and cobalt-ferrite nano-particles in ferrofluid. in Chemical Papers = Chemicke Zvesti. 2018;72(6):1535-1542.
doi:10.1007/s11696-017-0380-8
Kon_3477 .
Kuraica, Milorad M., Iskrenović, Predrag, Perić, Marko, Krstić, Ivan, Nikolić, Aleksandar S., "External magnetic field influence on magnetite and cobalt-ferrite nano-particles in ferrofluid" in Chemical Papers = Chemicke Zvesti, 72, no. 6 (2018):1535-1542,
https://doi.org/10.1007/s11696-017-0380-8 .,
Kon_3477 .
6
6
6

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  - https://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

Supplementary data for article: Vlahović, F.; Perić, M.; Gruden-Pavlović, M.; Zlatar, M. Assessment of TD-DFT and LF-DFT for Study of d - D Transitions in First Row Transition Metal Hexaaqua Complexes. Journal of Chemical Physics 2015, 142 (21). https://doi.org/10.1063/1.4922111

Vlahović, Filip; Perić, Marko; Gruden-Pavlović, Maja; Zlatar, Matija

(Amer Inst Physics, Melville, 2015)

TY  - DATA
AU  - Vlahović, Filip
AU  - Perić, Marko
AU  - Gruden-Pavlović, Maja
AU  - Zlatar, Matija
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3341
PB  - Amer Inst Physics, Melville
T2  - Journal of Chemical Physics
T1  - Supplementary data for article: Vlahović, F.; Perić, M.; Gruden-Pavlović, M.; Zlatar, M. Assessment of TD-DFT and LF-DFT for Study of d - D Transitions in First Row Transition Metal Hexaaqua Complexes. Journal of Chemical Physics 2015, 142 (21). https://doi.org/10.1063/1.4922111
ER  - 
@misc{
author = "Vlahović, Filip and Perić, Marko and Gruden-Pavlović, Maja and Zlatar, Matija",
year = "2015",
publisher = "Amer Inst Physics, Melville",
journal = "Journal of Chemical Physics",
title = "Supplementary data for article: Vlahović, F.; Perić, M.; Gruden-Pavlović, M.; Zlatar, M. Assessment of TD-DFT and LF-DFT for Study of d - D Transitions in First Row Transition Metal Hexaaqua Complexes. Journal of Chemical Physics 2015, 142 (21). https://doi.org/10.1063/1.4922111"
}
Vlahović, F., Perić, M., Gruden-Pavlović, M.,& Zlatar, M.. (2015). Supplementary data for article: Vlahović, F.; Perić, M.; Gruden-Pavlović, M.; Zlatar, M. Assessment of TD-DFT and LF-DFT for Study of d - D Transitions in First Row Transition Metal Hexaaqua Complexes. Journal of Chemical Physics 2015, 142 (21). https://doi.org/10.1063/1.4922111. in Journal of Chemical Physics
Amer Inst Physics, Melville..
Vlahović F, Perić M, Gruden-Pavlović M, Zlatar M. Supplementary data for article: Vlahović, F.; Perić, M.; Gruden-Pavlović, M.; Zlatar, M. Assessment of TD-DFT and LF-DFT for Study of d - D Transitions in First Row Transition Metal Hexaaqua Complexes. Journal of Chemical Physics 2015, 142 (21). https://doi.org/10.1063/1.4922111. in Journal of Chemical Physics. 2015;..
Vlahović, Filip, Perić, Marko, Gruden-Pavlović, Maja, Zlatar, Matija, "Supplementary data for article: Vlahović, F.; Perić, M.; Gruden-Pavlović, M.; Zlatar, M. Assessment of TD-DFT and LF-DFT for Study of d - D Transitions in First Row Transition Metal Hexaaqua Complexes. Journal of Chemical Physics 2015, 142 (21). https://doi.org/10.1063/1.4922111" in Journal of Chemical Physics (2015).

Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes

Vlahović, Filip; Perić, Marko; Gruden-Pavlović, Maja; Zlatar, Matija

(Amer Inst Physics, Melville, 2015)

TY  - JOUR
AU  - Vlahović, Filip
AU  - Perić, Marko
AU  - Gruden-Pavlović, Maja
AU  - Zlatar, Matija
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1722
AB  - Herein, we present the systematic, comparative computational study of the d - d transitions in a series of first row transition metal hexaaqua complexes, [M(H2O)(6)](n+) (M2+/3+ = V2+/3+, Cr2+/3+, Mn2+/3+, Fe2+/3+, Co2+/3+, Ni2+) by the means of Time-dependent Density Functional Theory (TD-DFT) and Ligand Field Density Functional Theory (LF-DFT). Influence of various exchange-correlation (XC) approximations have been studied, and results have been compared to the experimental transition energies, as well as, to the previous high-level ab initio calculations. TD-DFT gives satisfactory results in the cases of d(2), d(4), and low-spin d(6) complexes, but fails in the cases when transitions depend only on the ligand field splitting, and for states with strong character of double excitation. LF-DFT, as a non-empirical approach to the ligand field theory, takes into account in a balanced way both dynamic and non-dynamic correlation effects and hence accurately describes the multiplets of transition metal complexes, even in difficult cases such as sextet-quartet splitting in d(5) complexes. Use of the XC functionals designed for the accurate description of the spin-state splitting, e.g., OPBE, OPBE0, or SSB-D, is found to be crucial for proper prediction of the spin-forbidden excitations by LF-DFT. It is shown that LF-DFT is a valuable alternative to both TD-DFT and ab initio methods. (C) 2015 AIP Publishing LLC.
PB  - Amer Inst Physics, Melville
T2  - Journal of Chemical Physics
T1  - Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes
VL  - 142
IS  - 21
DO  - 10.1063/1.4922111
UR  - Kon_2868
ER  - 
@article{
author = "Vlahović, Filip and Perić, Marko and Gruden-Pavlović, Maja and Zlatar, Matija",
year = "2015",
abstract = "Herein, we present the systematic, comparative computational study of the d - d transitions in a series of first row transition metal hexaaqua complexes, [M(H2O)(6)](n+) (M2+/3+ = V2+/3+, Cr2+/3+, Mn2+/3+, Fe2+/3+, Co2+/3+, Ni2+) by the means of Time-dependent Density Functional Theory (TD-DFT) and Ligand Field Density Functional Theory (LF-DFT). Influence of various exchange-correlation (XC) approximations have been studied, and results have been compared to the experimental transition energies, as well as, to the previous high-level ab initio calculations. TD-DFT gives satisfactory results in the cases of d(2), d(4), and low-spin d(6) complexes, but fails in the cases when transitions depend only on the ligand field splitting, and for states with strong character of double excitation. LF-DFT, as a non-empirical approach to the ligand field theory, takes into account in a balanced way both dynamic and non-dynamic correlation effects and hence accurately describes the multiplets of transition metal complexes, even in difficult cases such as sextet-quartet splitting in d(5) complexes. Use of the XC functionals designed for the accurate description of the spin-state splitting, e.g., OPBE, OPBE0, or SSB-D, is found to be crucial for proper prediction of the spin-forbidden excitations by LF-DFT. It is shown that LF-DFT is a valuable alternative to both TD-DFT and ab initio methods. (C) 2015 AIP Publishing LLC.",
publisher = "Amer Inst Physics, Melville",
journal = "Journal of Chemical Physics",
title = "Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes",
volume = "142",
number = "21",
doi = "10.1063/1.4922111",
url = "Kon_2868"
}
Vlahović, F., Perić, M., Gruden-Pavlović, M.,& Zlatar, M.. (2015). Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes. in Journal of Chemical Physics
Amer Inst Physics, Melville., 142(21).
https://doi.org/10.1063/1.4922111
Kon_2868
Vlahović F, Perić M, Gruden-Pavlović M, Zlatar M. Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes. in Journal of Chemical Physics. 2015;142(21).
doi:10.1063/1.4922111
Kon_2868 .
Vlahović, Filip, Perić, Marko, Gruden-Pavlović, Maja, Zlatar, Matija, "Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes" in Journal of Chemical Physics, 142, no. 21 (2015),
https://doi.org/10.1063/1.4922111 .,
Kon_2868 .
2
23
21
21

Supplementary data for article: Perić, M.; García-Fuente, A.; Zlatar, M.; Daul, C.; Stepanović, S.; García-Fernández, P.; Gruden-Pavlović, M. Magnetic Anisotropy in “Scorpionate” First-Row Transition-Metal Complexes: A Theoretical Investigation. Chemistry - A European Journal 2015, 21 (9), 3716–3726. https://doi.org/10.1002/chem.201405480

Perić, Marko; Garcia-Fuente, Amador; Zlatar, Matija; Daul, Claude; Stepanović, Stepan; Garcia-Fernandez, Pablo; Gruden-Pavlović, Maja

(Wiley-V C H Verlag Gmbh, Weinheim, 2015)

TY  - DATA
AU  - Perić, Marko
AU  - Garcia-Fuente, Amador
AU  - Zlatar, Matija
AU  - Daul, Claude
AU  - Stepanović, Stepan
AU  - Garcia-Fernandez, Pablo
AU  - Gruden-Pavlović, Maja
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3382
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry. A European Journal
T1  - Supplementary data for article: Perić, M.; García-Fuente, A.; Zlatar, M.; Daul, C.; Stepanović, S.; García-Fernández, P.; Gruden-Pavlović, M. Magnetic Anisotropy in “Scorpionate” First-Row Transition-Metal Complexes: A Theoretical Investigation. Chemistry - A European Journal 2015, 21 (9), 3716–3726. https://doi.org/10.1002/chem.201405480
ER  - 
@misc{
author = "Perić, Marko and Garcia-Fuente, Amador and Zlatar, Matija and Daul, Claude and Stepanović, Stepan and Garcia-Fernandez, Pablo and Gruden-Pavlović, Maja",
year = "2015",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry. A European Journal",
title = "Supplementary data for article: Perić, M.; García-Fuente, A.; Zlatar, M.; Daul, C.; Stepanović, S.; García-Fernández, P.; Gruden-Pavlović, M. Magnetic Anisotropy in “Scorpionate” First-Row Transition-Metal Complexes: A Theoretical Investigation. Chemistry - A European Journal 2015, 21 (9), 3716–3726. https://doi.org/10.1002/chem.201405480"
}
Perić, M., Garcia-Fuente, A., Zlatar, M., Daul, C., Stepanović, S., Garcia-Fernandez, P.,& Gruden-Pavlović, M.. (2015). Supplementary data for article: Perić, M.; García-Fuente, A.; Zlatar, M.; Daul, C.; Stepanović, S.; García-Fernández, P.; Gruden-Pavlović, M. Magnetic Anisotropy in “Scorpionate” First-Row Transition-Metal Complexes: A Theoretical Investigation. Chemistry - A European Journal 2015, 21 (9), 3716–3726. https://doi.org/10.1002/chem.201405480. in Chemistry. A European Journal
Wiley-V C H Verlag Gmbh, Weinheim..
Perić M, Garcia-Fuente A, Zlatar M, Daul C, Stepanović S, Garcia-Fernandez P, Gruden-Pavlović M. Supplementary data for article: Perić, M.; García-Fuente, A.; Zlatar, M.; Daul, C.; Stepanović, S.; García-Fernández, P.; Gruden-Pavlović, M. Magnetic Anisotropy in “Scorpionate” First-Row Transition-Metal Complexes: A Theoretical Investigation. Chemistry - A European Journal 2015, 21 (9), 3716–3726. https://doi.org/10.1002/chem.201405480. in Chemistry. A European Journal. 2015;..
Perić, Marko, Garcia-Fuente, Amador, Zlatar, Matija, Daul, Claude, Stepanović, Stepan, Garcia-Fernandez, Pablo, Gruden-Pavlović, Maja, "Supplementary data for article: Perić, M.; García-Fuente, A.; Zlatar, M.; Daul, C.; Stepanović, S.; García-Fernández, P.; Gruden-Pavlović, M. Magnetic Anisotropy in “Scorpionate” First-Row Transition-Metal Complexes: A Theoretical Investigation. Chemistry - A European Journal 2015, 21 (9), 3716–3726. https://doi.org/10.1002/chem.201405480" in Chemistry. A European Journal (2015).

Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation

Perić, Marko; Garcia-Fuente, Amador; Zlatar, Matija; Daul, Claude; Stepanović, Stepan; Garcia-Fernandez, Pablo; Gruden-Pavlović, Maja

(Wiley-V C H Verlag Gmbh, Weinheim, 2015)

TY  - JOUR
AU  - Perić, Marko
AU  - Garcia-Fuente, Amador
AU  - Zlatar, Matija
AU  - Daul, Claude
AU  - Stepanović, Stepan
AU  - Garcia-Fernandez, Pablo
AU  - Gruden-Pavlović, Maja
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1667
AB  - In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl](+), [CrTpCl](+), [CoTpCl], and [NiTpCl] complexes, the magnetic anisotropy arises as a consequence of out-of-state spin-orbit coupling, and covalent changes induced by the substitution of hydrogen atoms on the pyrazolyl rings does not lead to drastic changes in the magnetic anisotropy. On the other hand, much larger magnetic anisotropies were predicted in complexes displaying a degenerate ground state, namely [MnTpCl](+) and [FeTpCl], due to in-state spin-orbit coupling. The anisotropy in these systems was shown to be very sensitive to perturbations, for example, chemical substitution and distortions due to the Jahn-Teller effect. We found that by substituting the hydrogen atoms in [MnTpCl](+) and [FeTpCl] by methyl and tert-butyl groups, certain covalent contributions to the magnetic anisotropy energy (MAE) could be controlled, thereby achieving higher values. Moreover, we showed that the selection of ion has important consequences for the symmetry of the ground spin-orbit term, opening the possibility of achieving zero magnetic tunneling even in non-Kramers ions. We have also shown that substitution may also contribute to a quenching of the Jahn-Teller effect, which could significantly reduce the magnetic anisotropy of the complexes studied.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry. A European Journal
T1  - Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation
VL  - 21
IS  - 9
SP  - 3716
EP  - 3726
DO  - 10.1002/chem.201405480
UR  - Kon_2813
ER  - 
@article{
author = "Perić, Marko and Garcia-Fuente, Amador and Zlatar, Matija and Daul, Claude and Stepanović, Stepan and Garcia-Fernandez, Pablo and Gruden-Pavlović, Maja",
year = "2015",
abstract = "In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl](+), [CrTpCl](+), [CoTpCl], and [NiTpCl] complexes, the magnetic anisotropy arises as a consequence of out-of-state spin-orbit coupling, and covalent changes induced by the substitution of hydrogen atoms on the pyrazolyl rings does not lead to drastic changes in the magnetic anisotropy. On the other hand, much larger magnetic anisotropies were predicted in complexes displaying a degenerate ground state, namely [MnTpCl](+) and [FeTpCl], due to in-state spin-orbit coupling. The anisotropy in these systems was shown to be very sensitive to perturbations, for example, chemical substitution and distortions due to the Jahn-Teller effect. We found that by substituting the hydrogen atoms in [MnTpCl](+) and [FeTpCl] by methyl and tert-butyl groups, certain covalent contributions to the magnetic anisotropy energy (MAE) could be controlled, thereby achieving higher values. Moreover, we showed that the selection of ion has important consequences for the symmetry of the ground spin-orbit term, opening the possibility of achieving zero magnetic tunneling even in non-Kramers ions. We have also shown that substitution may also contribute to a quenching of the Jahn-Teller effect, which could significantly reduce the magnetic anisotropy of the complexes studied.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry. A European Journal",
title = "Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation",
volume = "21",
number = "9",
pages = "3716-3726",
doi = "10.1002/chem.201405480",
url = "Kon_2813"
}
Perić, M., Garcia-Fuente, A., Zlatar, M., Daul, C., Stepanović, S., Garcia-Fernandez, P.,& Gruden-Pavlović, M.. (2015). Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation. in Chemistry. A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 21(9), 3716-3726.
https://doi.org/10.1002/chem.201405480
Kon_2813
Perić M, Garcia-Fuente A, Zlatar M, Daul C, Stepanović S, Garcia-Fernandez P, Gruden-Pavlović M. Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation. in Chemistry. A European Journal. 2015;21(9):3716-3726.
doi:10.1002/chem.201405480
Kon_2813 .
Perić, Marko, Garcia-Fuente, Amador, Zlatar, Matija, Daul, Claude, Stepanović, Stepan, Garcia-Fernandez, Pablo, Gruden-Pavlović, Maja, "Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation" in Chemistry. A European Journal, 21, no. 9 (2015):3716-3726,
https://doi.org/10.1002/chem.201405480 .,
Kon_2813 .
2
12
12
12

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  - https://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

A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

Gruden-Pavlović, Maja; Stepanović, Stepan; Perić, Marko; Gueell, Mireia; Swart, Marcel

(Royal Soc Chemistry, Cambridge, 2014)

TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Stepanović, Stepan
AU  - Perić, Marko
AU  - Gueell, Mireia
AU  - Swart, Marcel
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1805
AB  - Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn-Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
VL  - 16
IS  - 28
SP  - 14514
EP  - 14522
DO  - 10.1039/c3cp55488k
UR  - Kon_2688
ER  - 
@article{
author = "Gruden-Pavlović, Maja and Stepanović, Stepan and Perić, Marko and Gueell, Mireia and Swart, Marcel",
year = "2014",
abstract = "Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn-Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals",
volume = "16",
number = "28",
pages = "14514-14522",
doi = "10.1039/c3cp55488k",
url = "Kon_2688"
}
Gruden-Pavlović, M., Stepanović, S., Perić, M., Gueell, M.,& Swart, M.. (2014). A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 16(28), 14514-14522.
https://doi.org/10.1039/c3cp55488k
Kon_2688
Gruden-Pavlović M, Stepanović S, Perić M, Gueell M, Swart M. A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals. in Physical Chemistry Chemical Physics. 2014;16(28):14514-14522.
doi:10.1039/c3cp55488k
Kon_2688 .
Gruden-Pavlović, Maja, Stepanović, Stepan, Perić, Marko, Gueell, Mireia, Swart, Marcel, "A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals" in Physical Chemistry Chemical Physics, 16, no. 28 (2014):14514-14522,
https://doi.org/10.1039/c3cp55488k .,
Kon_2688 .
19
18
19

Supplementary data for the article: Gruden-Pavlović, M.; Stepanović, S.; Perić, M.; Güell, M.; Swart, M. A Density Functional Study of the Spin State Energetics of Polypyrazolylborato Complexes of First-Row Transition Metals. Physical Chemistry Chemical Physics 2014, 16 (28), 14514–14522. https://doi.org/10.1039/c3cp55488k

Gruden-Pavlović, Maja; Stepanović, Stepan; Perić, Marko; Gueell, Mireia; Swart, Marcel

(Royal Soc Chemistry, Cambridge, 2014)

TY  - DATA
AU  - Gruden-Pavlović, Maja
AU  - Stepanović, Stepan
AU  - Perić, Marko
AU  - Gueell, Mireia
AU  - Swart, Marcel
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3665
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Supplementary data for the article: Gruden-Pavlović, M.; Stepanović, S.; Perić, M.; Güell, M.; Swart, M. A Density Functional Study of the Spin State Energetics of Polypyrazolylborato Complexes of First-Row Transition Metals. Physical Chemistry Chemical Physics 2014, 16 (28), 14514–14522. https://doi.org/10.1039/c3cp55488k
ER  - 
@misc{
author = "Gruden-Pavlović, Maja and Stepanović, Stepan and Perić, Marko and Gueell, Mireia and Swart, Marcel",
year = "2014",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Supplementary data for the article: Gruden-Pavlović, M.; Stepanović, S.; Perić, M.; Güell, M.; Swart, M. A Density Functional Study of the Spin State Energetics of Polypyrazolylborato Complexes of First-Row Transition Metals. Physical Chemistry Chemical Physics 2014, 16 (28), 14514–14522. https://doi.org/10.1039/c3cp55488k"
}
Gruden-Pavlović, M., Stepanović, S., Perić, M., Gueell, M.,& Swart, M.. (2014). Supplementary data for the article: Gruden-Pavlović, M.; Stepanović, S.; Perić, M.; Güell, M.; Swart, M. A Density Functional Study of the Spin State Energetics of Polypyrazolylborato Complexes of First-Row Transition Metals. Physical Chemistry Chemical Physics 2014, 16 (28), 14514–14522. https://doi.org/10.1039/c3cp55488k. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge..
Gruden-Pavlović M, Stepanović S, Perić M, Gueell M, Swart M. Supplementary data for the article: Gruden-Pavlović, M.; Stepanović, S.; Perić, M.; Güell, M.; Swart, M. A Density Functional Study of the Spin State Energetics of Polypyrazolylborato Complexes of First-Row Transition Metals. Physical Chemistry Chemical Physics 2014, 16 (28), 14514–14522. https://doi.org/10.1039/c3cp55488k. in Physical Chemistry Chemical Physics. 2014;..
Gruden-Pavlović, Maja, Stepanović, Stepan, Perić, Marko, Gueell, Mireia, Swart, Marcel, "Supplementary data for the article: Gruden-Pavlović, M.; Stepanović, S.; Perić, M.; Güell, M.; Swart, M. A Density Functional Study of the Spin State Energetics of Polypyrazolylborato Complexes of First-Row Transition Metals. Physical Chemistry Chemical Physics 2014, 16 (28), 14514–14522. https://doi.org/10.1039/c3cp55488k" in Physical Chemistry Chemical Physics (2014).

Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior

Gruden-Pavlović, Maja; Perić, Marko; Zlatar, Matija; Garcia-Fernandez, Pablo

(Royal Soc Chemistry, Cambridge, 2014)

TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Perić, Marko
AU  - Zlatar, Matija
AU  - Garcia-Fernandez, Pablo
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1512
AB  - Magnetic molecules that present a slow decay of their magnetization (molecular magnets) are very interesting both from a fundamental and applied points of view. While many approaches focus strongly on finding systems with strong magnetic anisotropy giving rise to large spin-reversal barriers, less is known on the behavior of magnetic tunnelling, which is also a fundamental component of molecular magnet behavior. In this work, we propose a model to describe both the spin-reversal barrier and magnetic tunnelling in Ni(II) trigonal bipyramidal complexes, which could be easily extended to other transitionmetal systems. Based on this model, we show the criteria that lead to the optimal complexes to find molecular magnet behavior. We test our proposal with multi-reference configuration-interaction (MRCI) and ligand-field-density-functional-theory (LF-DFT) first-principles calculations applied over several families of mononuclear Ni(II) complexes. As a salient result, we find that the complex [NiCl3(Hdabco)(2)](+) (dabco is 1,4-diazabicyclo[2.2.2]-octane) displays both a very large magnetic anisotropy energy, 524 cm(-1), and a small tunnelling splitting, 0.2 cm(-1), when compared to other systems containing the same metal. We expect molecular magnet behaviour to be observed when small magnetic fields are employed to disrupt tunnelling. These values are reached due to the choice of ligands that favor a complete destruction of the Jahn-Teller distortions through spin-orbit coupling and an unquenched orbital momentum.
PB  - Royal Soc Chemistry, Cambridge
T2  - Chemical Science
T1  - Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior
VL  - 5
IS  - 4
SP  - 1453
EP  - 1462
DO  - 10.1039/c3sc52984c
UR  - Kon_2632
ER  - 
@article{
author = "Gruden-Pavlović, Maja and Perić, Marko and Zlatar, Matija and Garcia-Fernandez, Pablo",
year = "2014",
abstract = "Magnetic molecules that present a slow decay of their magnetization (molecular magnets) are very interesting both from a fundamental and applied points of view. While many approaches focus strongly on finding systems with strong magnetic anisotropy giving rise to large spin-reversal barriers, less is known on the behavior of magnetic tunnelling, which is also a fundamental component of molecular magnet behavior. In this work, we propose a model to describe both the spin-reversal barrier and magnetic tunnelling in Ni(II) trigonal bipyramidal complexes, which could be easily extended to other transitionmetal systems. Based on this model, we show the criteria that lead to the optimal complexes to find molecular magnet behavior. We test our proposal with multi-reference configuration-interaction (MRCI) and ligand-field-density-functional-theory (LF-DFT) first-principles calculations applied over several families of mononuclear Ni(II) complexes. As a salient result, we find that the complex [NiCl3(Hdabco)(2)](+) (dabco is 1,4-diazabicyclo[2.2.2]-octane) displays both a very large magnetic anisotropy energy, 524 cm(-1), and a small tunnelling splitting, 0.2 cm(-1), when compared to other systems containing the same metal. We expect molecular magnet behaviour to be observed when small magnetic fields are employed to disrupt tunnelling. These values are reached due to the choice of ligands that favor a complete destruction of the Jahn-Teller distortions through spin-orbit coupling and an unquenched orbital momentum.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Chemical Science",
title = "Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior",
volume = "5",
number = "4",
pages = "1453-1462",
doi = "10.1039/c3sc52984c",
url = "Kon_2632"
}
Gruden-Pavlović, M., Perić, M., Zlatar, M.,& Garcia-Fernandez, P.. (2014). Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior. in Chemical Science
Royal Soc Chemistry, Cambridge., 5(4), 1453-1462.
https://doi.org/10.1039/c3sc52984c
Kon_2632
Gruden-Pavlović M, Perić M, Zlatar M, Garcia-Fernandez P. Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior. in Chemical Science. 2014;5(4):1453-1462.
doi:10.1039/c3sc52984c
Kon_2632 .
Gruden-Pavlović, Maja, Perić, Marko, Zlatar, Matija, Garcia-Fernandez, Pablo, "Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior" in Chemical Science, 5, no. 4 (2014):1453-1462,
https://doi.org/10.1039/c3sc52984c .,
Kon_2632 .
2
35
36
36

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  - https://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

Teorijsko proučavanje strukturnih i elektronskih uticaja na magnetne osobine kompleksa prelaznih metala

Perić, Marko

(Универзитет у Београду, Хемијски факултет, 2013)

TY  - THES
AU  - Perić, Marko
PY  - 2013
UR  - http://eteze.bg.ac.rs/application/showtheses?thesesId=241
UR  - https://fedorabg.bg.ac.rs/fedora/get/o:5510/bdef:Content/download
UR  - http://vbs.rs/scripts/cobiss?command=DISPLAY&base=70036&RID=43576079
UR  - http://nardus.mpn.gov.rs/123456789/3467
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2611
AB  - U okviru ove doktorske disertacije analizirane su magnetne osobinemononuklearnih i binuklearnih kompleksa prve serije prelaznih metala LF-DFT i DFTmetodama. Poznavanje magnetnih osobina kompleksnih jedinjenja omogućuje predviđanjei dizajniranje molekula sa traženim svojstvima koja se mogu iskoristiti za skladištenjeinformacija na kvantnom nivou.Molekulski magneti, tj. mononuklearni sistemi sa velikom vrednošću magnetneanizotropije nalaze se u žiži interesovanja s obzirom na njihovu potencijalnu primenu ukvantnom računarstvu. Analizom faktora koji određuju magnetna svojstva umononuklearnim kompleksima pronašli smo već sintetisani kompleksni jon[NiCl3(Hdabco)2]+ (dabco=1,4-diazabicyclo[2.2.2]-octane) sa veoma velikom vrednostiaksijalnog parametra cepanja, D. Osnovni uzrok ovako velikih vrednosti predstavljainterakcija između dx2-y2 i dxyMagnetna kuplovanja između paramagnetnih centara u binuklearnim kompleksimaanalizirana su BS (Broken Symmetry) DFT metodom. U svim slučajevima jačinamagnetnih interakcija zavisi od elektronske strukture metala, kao i od prirode i orijentacijemostnih liganada.orbitala. Efekti Jahn-Teller-ove distorzije, koji delujunasuprot spin-orbitalnom kuplovanju, umanjeni su prisustvom voluminoznih dabcoliganada, koji se nalaze u aksijalnom položaju. Usled sternog zaklanjanja aksijalnihliganada atomi hlora u ekvatorijalnoj ravni, slabo se pomeraju jedan u odnosu na drugi.Distorzije u regiji mosta dovode do znatnog slabljenja antiferomagnetnihinterakcija...
AB  - Magnetic properties of mononuclear and binuclear transition metal complexes wereanalyzed by the means of LF-DFT and DFT methods. The understanding of magneticproperties of metal complexes allow us to predict and design molecules with requiredcharacteristics, which can be used to store the informations on quantum level.Molecular magnets, i.e. mononuclear systems with large magnetic anisotropy valueare in the focus of interest due to their potential applications in quantum computing.Through the analysis of the factors that determine the magnetic properties of mononuclearcomplexes, we found complex ion [NiCl3(Hdabco)2]+ (dabco=1,4-diazabicyclo[2.2.2]-octane) with very high values of axial splitting parameter, D. The main cause for such alarge value lies in interactions between dx2-y2 and dxyMagnetic couplings between paramagnetic centers in binuclear complexes wereanalyzed using Broken Symmetry (BS) DFT method. In all investigated cases the strengthof magnetic interactions depends upon the electronic structure and the structure of bridgingligands.orbitals. The effects of Jahn-Tellerdistortion, which act opposed to spin-orbit coupling, are suppressed by the presence ofvoluminous dabco ligands, which are placed in axial position. Due to the steric hindrance ofaxial ligands, the chlorine atoms in equatorial plane can not move easily.The distortions in the bridge region lead to a significant weakening ofantiferromagnetic interactions...
PB  - Универзитет у Београду, Хемијски факултет
T2  - Универзитет у Београду
T1  - Teorijsko proučavanje strukturnih i elektronskih uticaja na magnetne osobine kompleksa prelaznih metala
T1  - Theoretical investigation of structural and electronic influences on the magnetic properties of transition metal complexes
ER  - 
@phdthesis{
author = "Perić, Marko",
year = "2013",
abstract = "U okviru ove doktorske disertacije analizirane su magnetne osobinemononuklearnih i binuklearnih kompleksa prve serije prelaznih metala LF-DFT i DFTmetodama. Poznavanje magnetnih osobina kompleksnih jedinjenja omogućuje predviđanjei dizajniranje molekula sa traženim svojstvima koja se mogu iskoristiti za skladištenjeinformacija na kvantnom nivou.Molekulski magneti, tj. mononuklearni sistemi sa velikom vrednošću magnetneanizotropije nalaze se u žiži interesovanja s obzirom na njihovu potencijalnu primenu ukvantnom računarstvu. Analizom faktora koji određuju magnetna svojstva umononuklearnim kompleksima pronašli smo već sintetisani kompleksni jon[NiCl3(Hdabco)2]+ (dabco=1,4-diazabicyclo[2.2.2]-octane) sa veoma velikom vrednostiaksijalnog parametra cepanja, D. Osnovni uzrok ovako velikih vrednosti predstavljainterakcija između dx2-y2 i dxyMagnetna kuplovanja između paramagnetnih centara u binuklearnim kompleksimaanalizirana su BS (Broken Symmetry) DFT metodom. U svim slučajevima jačinamagnetnih interakcija zavisi od elektronske strukture metala, kao i od prirode i orijentacijemostnih liganada.orbitala. Efekti Jahn-Teller-ove distorzije, koji delujunasuprot spin-orbitalnom kuplovanju, umanjeni su prisustvom voluminoznih dabcoliganada, koji se nalaze u aksijalnom položaju. Usled sternog zaklanjanja aksijalnihliganada atomi hlora u ekvatorijalnoj ravni, slabo se pomeraju jedan u odnosu na drugi.Distorzije u regiji mosta dovode do znatnog slabljenja antiferomagnetnihinterakcija..., Magnetic properties of mononuclear and binuclear transition metal complexes wereanalyzed by the means of LF-DFT and DFT methods. The understanding of magneticproperties of metal complexes allow us to predict and design molecules with requiredcharacteristics, which can be used to store the informations on quantum level.Molecular magnets, i.e. mononuclear systems with large magnetic anisotropy valueare in the focus of interest due to their potential applications in quantum computing.Through the analysis of the factors that determine the magnetic properties of mononuclearcomplexes, we found complex ion [NiCl3(Hdabco)2]+ (dabco=1,4-diazabicyclo[2.2.2]-octane) with very high values of axial splitting parameter, D. The main cause for such alarge value lies in interactions between dx2-y2 and dxyMagnetic couplings between paramagnetic centers in binuclear complexes wereanalyzed using Broken Symmetry (BS) DFT method. In all investigated cases the strengthof magnetic interactions depends upon the electronic structure and the structure of bridgingligands.orbitals. The effects of Jahn-Tellerdistortion, which act opposed to spin-orbit coupling, are suppressed by the presence ofvoluminous dabco ligands, which are placed in axial position. Due to the steric hindrance ofaxial ligands, the chlorine atoms in equatorial plane can not move easily.The distortions in the bridge region lead to a significant weakening ofantiferromagnetic interactions...",
publisher = "Универзитет у Београду, Хемијски факултет",
journal = "Универзитет у Београду",
title = "Teorijsko proučavanje strukturnih i elektronskih uticaja na magnetne osobine kompleksa prelaznih metala, Theoretical investigation of structural and electronic influences on the magnetic properties of transition metal complexes"
}
Perić, M.. (2013). Teorijsko proučavanje strukturnih i elektronskih uticaja na magnetne osobine kompleksa prelaznih metala. in Универзитет у Београду
Универзитет у Београду, Хемијски факултет..
Perić M. Teorijsko proučavanje strukturnih i elektronskih uticaja na magnetne osobine kompleksa prelaznih metala. in Универзитет у Београду. 2013;..
Perić, Marko, "Teorijsko proučavanje strukturnih i elektronskih uticaja na magnetne osobine kompleksa prelaznih metala" in Универзитет у Београду (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  - https://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 .
9
10
10

Magnetic couplings mediated through the non-covalent interactions

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

(Pergamon-Elsevier Science Ltd, Oxford, 2012)

TY  - JOUR
AU  - Perić, Marko
AU  - Zlatar, Matija
AU  - Grubišić, Sonja
AU  - Gruden-Pavlović, Maja
PY  - 2012
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1322
AB  - Density functional theory (DFT), broken symmetry (BS) approach, was applied in order to determine the mechanism of couplings through the non-covalent interactions for the series of coordination compounds bridged by strong hydrogen bonds, namely [Mn(F)(4)HF2](2-), [Ni(HF2)(pyz)(2)](-), [Cu(HF2)(pyz)(2)](-), [Cu2F(HF)(HF2)(pyz)(4)](2-), [CuF2(H2O)(2)(pyz)] (where pyz = pyrazine), [Cu-2(php)(2)(H2O)(2)](2+) (php = 6-(pyridine-2-ylhydrazonomethyl)phenol), [Cu(L-1)(H2O)](+) (HL1 = 1-(2-hydroxyethylaminomethyl)-3-hydroxyethyl-1,3-diazacyclohexane), multi copper active centers from Escherichia coli multi-copper oxidase and peptidylglycine alpha-hydroxylating monooxygenase, and [CuBr4](2-). In most investigated structures, main function of hydrogen bonds is to achieve reasonable distances between the interacting units, which are necessary for the favorable superexchange interactions. Antiferromagnetic couplings in Cu(II) complexes decrease with increasing distance between two monomer units. This work can help in rational design of new materials with this kind of bridging ligands. (c) 2012 Elsevier Ltd. All rights reserved.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Polyhedron
T1  - Magnetic couplings mediated through the non-covalent interactions
VL  - 42
IS  - 1
SP  - 89
EP  - 94
DO  - 10.1016/j.poly.2012.04.040
UR  - Kon_2345
ER  - 
@article{
author = "Perić, Marko and Zlatar, Matija and Grubišić, Sonja and Gruden-Pavlović, Maja",
year = "2012",
abstract = "Density functional theory (DFT), broken symmetry (BS) approach, was applied in order to determine the mechanism of couplings through the non-covalent interactions for the series of coordination compounds bridged by strong hydrogen bonds, namely [Mn(F)(4)HF2](2-), [Ni(HF2)(pyz)(2)](-), [Cu(HF2)(pyz)(2)](-), [Cu2F(HF)(HF2)(pyz)(4)](2-), [CuF2(H2O)(2)(pyz)] (where pyz = pyrazine), [Cu-2(php)(2)(H2O)(2)](2+) (php = 6-(pyridine-2-ylhydrazonomethyl)phenol), [Cu(L-1)(H2O)](+) (HL1 = 1-(2-hydroxyethylaminomethyl)-3-hydroxyethyl-1,3-diazacyclohexane), multi copper active centers from Escherichia coli multi-copper oxidase and peptidylglycine alpha-hydroxylating monooxygenase, and [CuBr4](2-). In most investigated structures, main function of hydrogen bonds is to achieve reasonable distances between the interacting units, which are necessary for the favorable superexchange interactions. Antiferromagnetic couplings in Cu(II) complexes decrease with increasing distance between two monomer units. This work can help in rational design of new materials with this kind of bridging ligands. (c) 2012 Elsevier Ltd. All rights reserved.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Polyhedron",
title = "Magnetic couplings mediated through the non-covalent interactions",
volume = "42",
number = "1",
pages = "89-94",
doi = "10.1016/j.poly.2012.04.040",
url = "Kon_2345"
}
Perić, M., Zlatar, M., Grubišić, S.,& Gruden-Pavlović, M.. (2012). Magnetic couplings mediated through the non-covalent interactions. in Polyhedron
Pergamon-Elsevier Science Ltd, Oxford., 42(1), 89-94.
https://doi.org/10.1016/j.poly.2012.04.040
Kon_2345
Perić M, Zlatar M, Grubišić S, Gruden-Pavlović M. Magnetic couplings mediated through the non-covalent interactions. in Polyhedron. 2012;42(1):89-94.
doi:10.1016/j.poly.2012.04.040
Kon_2345 .
Perić, Marko, Zlatar, Matija, Grubišić, Sonja, Gruden-Pavlović, Maja, "Magnetic couplings mediated through the non-covalent interactions" in Polyhedron, 42, no. 1 (2012):89-94,
https://doi.org/10.1016/j.poly.2012.04.040 .,
Kon_2345 .
1
14
13
14

Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes

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

(Springer Wien, Wien, 2012)

TY  - JOUR
AU  - Perić, Marko
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Grubišić, Sonja
PY  - 2012
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1262
AB  - Magnetic couplings in oxalate-bridged binuclear complexes, namely five isomers of [(VO)(2)(ox)(SCN)(6)](4-), trans-(equatorial, equatorial), cis-(equatorial, equatorial), trans-(axial, axial), cis-(axial, axial), and (axial, equatorial), as well as [Cr-2(ox)(SCN)(8)](4-), [Fe-2(ox)(SCN)(8)](4-), [CrFe(ox)(SCN)(8)](4-), [Fe-2(ox)(5)](4-), [Cr-2(ox)(5)](4-), [Ni-2(ox)(5)](6-), and [Cu-2(ox)(C12H8N2)(2)](2+), were calculated with the broken symmetry approach. Predominant antiferromagnetic coupling is found in almost all investigated complexes, except in [CrFe(ox)(SCN)(8)](4-). The best agreement with experimental values for the exchange coupling constants were obtained at the B3LYP level of theory, whereas the non-hybrid functionals gave the best trend for the investigated vanadium complexes. The linear relationship between coupling constant and (epsilon (2) - epsilon (1))(2) as well as linear dependence of J and the square of overlap integral of magnetic orbitals was estimated.
PB  - Springer Wien, Wien
T2  - Monatshefte Fur Chemie
T1  - Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes
VL  - 143
IS  - 4
SP  - 569
EP  - 577
DO  - 10.1007/s00706-011-0705-1
UR  - Kon_2285
ER  - 
@article{
author = "Perić, Marko and Zlatar, Matija and Gruden-Pavlović, Maja and Grubišić, Sonja",
year = "2012",
abstract = "Magnetic couplings in oxalate-bridged binuclear complexes, namely five isomers of [(VO)(2)(ox)(SCN)(6)](4-), trans-(equatorial, equatorial), cis-(equatorial, equatorial), trans-(axial, axial), cis-(axial, axial), and (axial, equatorial), as well as [Cr-2(ox)(SCN)(8)](4-), [Fe-2(ox)(SCN)(8)](4-), [CrFe(ox)(SCN)(8)](4-), [Fe-2(ox)(5)](4-), [Cr-2(ox)(5)](4-), [Ni-2(ox)(5)](6-), and [Cu-2(ox)(C12H8N2)(2)](2+), were calculated with the broken symmetry approach. Predominant antiferromagnetic coupling is found in almost all investigated complexes, except in [CrFe(ox)(SCN)(8)](4-). The best agreement with experimental values for the exchange coupling constants were obtained at the B3LYP level of theory, whereas the non-hybrid functionals gave the best trend for the investigated vanadium complexes. The linear relationship between coupling constant and (epsilon (2) - epsilon (1))(2) as well as linear dependence of J and the square of overlap integral of magnetic orbitals was estimated.",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes",
volume = "143",
number = "4",
pages = "569-577",
doi = "10.1007/s00706-011-0705-1",
url = "Kon_2285"
}
Perić, M., Zlatar, M., Gruden-Pavlović, M.,& Grubišić, S.. (2012). Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes. in Monatshefte Fur Chemie
Springer Wien, Wien., 143(4), 569-577.
https://doi.org/10.1007/s00706-011-0705-1
Kon_2285
Perić M, Zlatar M, Gruden-Pavlović M, Grubišić S. Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes. in Monatshefte Fur Chemie. 2012;143(4):569-577.
doi:10.1007/s00706-011-0705-1
Kon_2285 .
Perić, Marko, Zlatar, Matija, Gruden-Pavlović, Maja, Grubišić, Sonja, "Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes" in Monatshefte Fur Chemie, 143, no. 4 (2012):569-577,
https://doi.org/10.1007/s00706-011-0705-1 .,
Kon_2285 .
5
4
5

Supplementary data for article: Perić, M.; Niketic, S.; Zlatar, M.; Gruden-Pavlović, M.; Grubišić, S. DFT and MM Description of the Structure and Magnetic Properties of Manganese Complexes with X-Phenylcyanamido Bridging Ligand. Monatshefte Fur Chemie 2011, 142 (6), 585–592. https://doi.org/10.1007/s00706-011-0502-x

Perić, Marko; Niketić, Svetozar R.; Zlatar, Matija; Gruden-Pavlović, Maja; Grubišić, Sonja

(Springer Wien, Wien, 2011)

TY  - DATA
AU  - Perić, Marko
AU  - Niketić, Svetozar R.
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Grubišić, Sonja
PY  - 2011
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3609
PB  - Springer Wien, Wien
T2  - Monatshefte Fur Chemie
T1  - Supplementary data for article: Perić, M.; Niketic, S.; Zlatar, M.; Gruden-Pavlović, M.; Grubišić, S. DFT and MM Description of the Structure and Magnetic Properties of Manganese Complexes with X-Phenylcyanamido Bridging Ligand. Monatshefte Fur Chemie 2011, 142 (6), 585–592. https://doi.org/10.1007/s00706-011-0502-x
ER  - 
@misc{
author = "Perić, Marko and Niketić, Svetozar R. and Zlatar, Matija and Gruden-Pavlović, Maja and Grubišić, Sonja",
year = "2011",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "Supplementary data for article: Perić, M.; Niketic, S.; Zlatar, M.; Gruden-Pavlović, M.; Grubišić, S. DFT and MM Description of the Structure and Magnetic Properties of Manganese Complexes with X-Phenylcyanamido Bridging Ligand. Monatshefte Fur Chemie 2011, 142 (6), 585–592. https://doi.org/10.1007/s00706-011-0502-x"
}
Perić, M., Niketić, S. R., Zlatar, M., Gruden-Pavlović, M.,& Grubišić, S.. (2011). Supplementary data for article: Perić, M.; Niketic, S.; Zlatar, M.; Gruden-Pavlović, M.; Grubišić, S. DFT and MM Description of the Structure and Magnetic Properties of Manganese Complexes with X-Phenylcyanamido Bridging Ligand. Monatshefte Fur Chemie 2011, 142 (6), 585–592. https://doi.org/10.1007/s00706-011-0502-x. in Monatshefte Fur Chemie
Springer Wien, Wien..
Perić M, Niketić SR, Zlatar M, Gruden-Pavlović M, Grubišić S. Supplementary data for article: Perić, M.; Niketic, S.; Zlatar, M.; Gruden-Pavlović, M.; Grubišić, S. DFT and MM Description of the Structure and Magnetic Properties of Manganese Complexes with X-Phenylcyanamido Bridging Ligand. Monatshefte Fur Chemie 2011, 142 (6), 585–592. https://doi.org/10.1007/s00706-011-0502-x. in Monatshefte Fur Chemie. 2011;..
Perić, Marko, Niketić, Svetozar R., Zlatar, Matija, Gruden-Pavlović, Maja, Grubišić, Sonja, "Supplementary data for article: Perić, M.; Niketic, S.; Zlatar, M.; Gruden-Pavlović, M.; Grubišić, S. DFT and MM Description of the Structure and Magnetic Properties of Manganese Complexes with X-Phenylcyanamido Bridging Ligand. Monatshefte Fur Chemie 2011, 142 (6), 585–592. https://doi.org/10.1007/s00706-011-0502-x" in Monatshefte Fur Chemie (2011).

DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand

Perić, Marko; Niketić, Svetozar R.; Zlatar, Matija; Gruden-Pavlović, Maja; Grubišić, Sonja

(Springer Wien, Wien, 2011)

TY  - JOUR
AU  - Perić, Marko
AU  - Niketić, Svetozar R.
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Grubišić, Sonja
PY  - 2011
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1340
AB  - Magnetic properties of the complexes [Mn(3-Clpcyd)(H(2)O)-(phen)(2)](+), [{Mn(3-Fpcyd)(MeOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Fpcyd)(EtOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Clpcyd)(MeOH)(phen)}(2)(mu-3-Clpcyd)(2)], and [{Mn(4-Clpcyd)(EtOH)(phen)}(2)(mu-4-Clpcyd)(2)] (where Xpcyd = halogeno-phenylcyanamido; phen = 1,10-phenanthroline) have been explored by means of density functional theory (DFT). Exchange coupling constants were calculated from the energy differences between the high-spin and broken-symmetry states. Very good agreement between theoretical and experimental data was achieved. The g-tensor calculations were performed employing the coupled perturbed Kohn-Sham equations. Molecular mechanics calculations have been performed to elucidate structural features in the five complexes. Finally, the reliability of the molecular mechanics results was confirmed by comparing the magnetic couplings calculated on optimized structures with experimental data.
PB  - Springer Wien, Wien
T2  - Monatshefte Fur Chemie
T1  - DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand
VL  - 142
IS  - 6
SP  - 585
EP  - 592
DO  - 10.1007/s00706-011-0502-x
UR  - Kon_2178
ER  - 
@article{
author = "Perić, Marko and Niketić, Svetozar R. and Zlatar, Matija and Gruden-Pavlović, Maja and Grubišić, Sonja",
year = "2011",
abstract = "Magnetic properties of the complexes [Mn(3-Clpcyd)(H(2)O)-(phen)(2)](+), [{Mn(3-Fpcyd)(MeOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Fpcyd)(EtOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Clpcyd)(MeOH)(phen)}(2)(mu-3-Clpcyd)(2)], and [{Mn(4-Clpcyd)(EtOH)(phen)}(2)(mu-4-Clpcyd)(2)] (where Xpcyd = halogeno-phenylcyanamido; phen = 1,10-phenanthroline) have been explored by means of density functional theory (DFT). Exchange coupling constants were calculated from the energy differences between the high-spin and broken-symmetry states. Very good agreement between theoretical and experimental data was achieved. The g-tensor calculations were performed employing the coupled perturbed Kohn-Sham equations. Molecular mechanics calculations have been performed to elucidate structural features in the five complexes. Finally, the reliability of the molecular mechanics results was confirmed by comparing the magnetic couplings calculated on optimized structures with experimental data.",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand",
volume = "142",
number = "6",
pages = "585-592",
doi = "10.1007/s00706-011-0502-x",
url = "Kon_2178"
}
Perić, M., Niketić, S. R., Zlatar, M., Gruden-Pavlović, M.,& Grubišić, S.. (2011). DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand. in Monatshefte Fur Chemie
Springer Wien, Wien., 142(6), 585-592.
https://doi.org/10.1007/s00706-011-0502-x
Kon_2178
Perić M, Niketić SR, Zlatar M, Gruden-Pavlović M, Grubišić S. DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand. in Monatshefte Fur Chemie. 2011;142(6):585-592.
doi:10.1007/s00706-011-0502-x
Kon_2178 .
Perić, Marko, Niketić, Svetozar R., Zlatar, Matija, Gruden-Pavlović, Maja, Grubišić, Sonja, "DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand" in Monatshefte Fur Chemie, 142, no. 6 (2011):585-592,
https://doi.org/10.1007/s00706-011-0502-x .,
Kon_2178 .
1
1
1

Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties

Grubišić, Sonja; Gruden-Pavlović, Maja; Radanović, Dušanka D.; Perić, Marko; Niketić, Svetozar R.

(Elsevier Science Bv, Amsterdam, 2009)

TY  - JOUR
AU  - Grubišić, Sonja
AU  - Gruden-Pavlović, Maja
AU  - Radanović, Dušanka D.
AU  - Perić, Marko
AU  - Niketić, Svetozar R.
PY  - 2009
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/608
AB  - The mononuclear chromium(III) complex containing quadridentate ligand ethylenediamine-N,N'-diacetate (edda) and the corresponding dinuclear complex bridged by pyrazole-3,5-dicarboxylate (pzdc) are investigated by molecular mechanics calculations. Conformational analysis has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes and supplemented with new parameters for dinuclear system. These calculations indicated that many properties of [Cr-2(edda)(2)(mu-pzdc)](-) system can be explained by steric effects. Density functional theory (DFT) was applied to describe the magnetic couplings in [Cr-2(edda)(2)(mu-pzdc)](-). (c) 2008 Elsevier B.V. All rights reserved.
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Molecular Structure
T1  - Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties
VL  - 919
IS  - 1-3
SP  - 54
EP  - 58
DO  - 10.1016/j.molstruc.2008.08.010
UR  - Kon_1957
ER  - 
@article{
author = "Grubišić, Sonja and Gruden-Pavlović, Maja and Radanović, Dušanka D. and Perić, Marko and Niketić, Svetozar R.",
year = "2009",
abstract = "The mononuclear chromium(III) complex containing quadridentate ligand ethylenediamine-N,N'-diacetate (edda) and the corresponding dinuclear complex bridged by pyrazole-3,5-dicarboxylate (pzdc) are investigated by molecular mechanics calculations. Conformational analysis has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes and supplemented with new parameters for dinuclear system. These calculations indicated that many properties of [Cr-2(edda)(2)(mu-pzdc)](-) system can be explained by steric effects. Density functional theory (DFT) was applied to describe the magnetic couplings in [Cr-2(edda)(2)(mu-pzdc)](-). (c) 2008 Elsevier B.V. All rights reserved.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Molecular Structure",
title = "Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties",
volume = "919",
number = "1-3",
pages = "54-58",
doi = "10.1016/j.molstruc.2008.08.010",
url = "Kon_1957"
}
Grubišić, S., Gruden-Pavlović, M., Radanović, D. D., Perić, M.,& Niketić, S. R.. (2009). Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties. in Journal of Molecular Structure
Elsevier Science Bv, Amsterdam., 919(1-3), 54-58.
https://doi.org/10.1016/j.molstruc.2008.08.010
Kon_1957
Grubišić S, Gruden-Pavlović M, Radanović DD, Perić M, Niketić SR. Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties. in Journal of Molecular Structure. 2009;919(1-3):54-58.
doi:10.1016/j.molstruc.2008.08.010
Kon_1957 .
Grubišić, Sonja, Gruden-Pavlović, Maja, Radanović, Dušanka D., Perić, Marko, Niketić, Svetozar R., "Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties" in Journal of Molecular Structure, 919, no. 1-3 (2009):54-58,
https://doi.org/10.1016/j.molstruc.2008.08.010 .,
Kon_1957 .
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