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Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation

Authorized Users Only
2022
Authors
Darmanović, Darinka
Radanović, Dušanka
Jevtović, Mima
Turel, Iztok
Pevec, Andrej
Milčić, Miloš
Gruden, Maja
Zlatar, Matija
Đorđević, Nataša
Anđelković, Katarina
Čobeljić, Božidar
Article (Accepted Version)
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Abstract
Two Co(III) complexes with condensation product of thiosemicarbazide and 2-acetylthiazole (HL1 ligand, (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide) and the condensation product of 2-acetylpyridine and Girard's P reagent (HL2Cl ligand, (E)-1-(2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethyl)pyridin-1-ium chloride) have been synthesized and characterized based on the results of single-crystal X-ray diffraction, NMR and IR spectroscopy and elemental analysis. Cobalt(III) complex with HL1 ligand, [Co(L1)2]BF4⋅H2O (1), is bis octahedral complex in which two deprotonated ligand molecules coordinate in a mer arrangement through two NNS sets of donor atoms. In cobalt(III) complex with HL2Cl, [Co(L2)(N3)3] (2), the ligand is coordinated in deprotonated, formally neutral, form to Co(III) ion in tridentate fashion through NNO set of donor atoms, and the other three coordination sites of a monokis octahedron are occupied by meridionally coordinated azide anions. DFT calcula...tions were performed to elucidate coordination preferences of these ligands toward Co(III) ion.

Keywords:
Co(III) complexes / Co(III) / Hydrazone / X-ray crystallography / DFT / Computational chemistry / Coordination chemistry / tridentate ligands / 2-acetylpyridine / Girard's P reagent / octahedral / monokis
Source:
Journal of Molecular Structure, 2022, 1266, 133509-
Publisher:
  • Elsevier
Funding / projects:
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-200026)
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200168 (University of Belgrade, Faculty of Chemistry) (RS-200168)
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200023 (Institute of Technology of Nuclear and Other Mineral Row Materials - ITNMS, Belgrade) (RS-200023)
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200288 (Innovation Center of the Faculty of Chemistry) (RS-200288)
  • TMMagCat - Tailoring Molecular Magnets and Catalysts Based on Transition Metal Complexes (RS-7750288)
Note:
  • This is an accepted version of the manuscript: Darmanović, D., Radanović, D., Jevtović, M., Turel, I., Pevec, A., Milčić, M., Gruden, M., Zlatar, M., Đorđević, N., Anđelković, K.,& Čobeljić, B.. (2022) "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation," Journal of Molecular Structure Elsevier., 133509. doi: https://doi.org/10.1016/j.molstruc.2022.133509
  • Supplementary material: https://cer.ihtm.bg.ac.rs/handle/123456789/5112
  • Crystallographic data (CCDC 2168741): https://cer.ihtm.bg.ac.rs/handle/123456789/5110
  • Crystallographic data (CCDC 2168742): https://cer.ihtm.bg.ac.rs/handle/123456789/5111
  • Published version: https://cer.ihtm.bg.ac.rs/handle/123456789/5113
Related info:
  • Referenced by
    https://cer.ihtm.bg.ac.rs/handle/123456789/5110
  • Referenced by
    https://cer.ihtm.bg.ac.rs/handle/123456789/5111
  • Referenced by
    https://cer.ihtm.bg.ac.rs/handle/123456789/5112

DOI: 10.1016/j.molstruc.2022.133509

ISSN: 0022-2860

WoS: 00081467150000

[ Google Scholar ]
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/5109
Collections
  • TMMagCat
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Darmanović, Darinka
AU  - Radanović, Dušanka
AU  - Jevtović, Mima
AU  - Turel, Iztok
AU  - Pevec, Andrej
AU  - Milčić, Miloš
AU  - Gruden, Maja
AU  - Zlatar, Matija
AU  - Đorđević, Nataša
AU  - Anđelković, Katarina
AU  - Čobeljić, Božidar
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5109
AB  - Two Co(III) complexes with condensation product of thiosemicarbazide and 2-acetylthiazole (HL1 ligand, (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide) and the condensation product of 2-acetylpyridine and Girard's P reagent (HL2Cl ligand, (E)-1-(2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethyl)pyridin-1-ium chloride) have been synthesized and characterized based on the results of single-crystal X-ray diffraction, NMR and IR spectroscopy and elemental analysis. Cobalt(III) complex with HL1 ligand, [Co(L1)2]BF4⋅H2O (1), is bis octahedral complex in which two deprotonated ligand molecules coordinate in a mer arrangement through two NNS sets of donor atoms. In cobalt(III) complex with HL2Cl, [Co(L2)(N3)3] (2), the ligand is coordinated in deprotonated, formally neutral, form to Co(III) ion in tridentate fashion through NNO set of donor atoms, and the other three coordination sites of a monokis octahedron are occupied by meridionally coordinated azide anions. DFT calculations were performed to elucidate coordination preferences of these ligands toward Co(III) ion.
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation
VL  - 1266
SP  - 133509
DO  - 10.1016/j.molstruc.2022.133509
ER  - 
@article{
author = "Darmanović, Darinka and Radanović, Dušanka and Jevtović, Mima and Turel, Iztok and Pevec, Andrej and Milčić, Miloš and Gruden, Maja and Zlatar, Matija and Đorđević, Nataša and Anđelković, Katarina and Čobeljić, Božidar",
year = "2022",
abstract = "Two Co(III) complexes with condensation product of thiosemicarbazide and 2-acetylthiazole (HL1 ligand, (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide) and the condensation product of 2-acetylpyridine and Girard's P reagent (HL2Cl ligand, (E)-1-(2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethyl)pyridin-1-ium chloride) have been synthesized and characterized based on the results of single-crystal X-ray diffraction, NMR and IR spectroscopy and elemental analysis. Cobalt(III) complex with HL1 ligand, [Co(L1)2]BF4⋅H2O (1), is bis octahedral complex in which two deprotonated ligand molecules coordinate in a mer arrangement through two NNS sets of donor atoms. In cobalt(III) complex with HL2Cl, [Co(L2)(N3)3] (2), the ligand is coordinated in deprotonated, formally neutral, form to Co(III) ion in tridentate fashion through NNO set of donor atoms, and the other three coordination sites of a monokis octahedron are occupied by meridionally coordinated azide anions. DFT calculations were performed to elucidate coordination preferences of these ligands toward Co(III) ion.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation",
volume = "1266",
pages = "133509",
doi = "10.1016/j.molstruc.2022.133509"
}
Darmanović, D., Radanović, D., Jevtović, M., Turel, I., Pevec, A., Milčić, M., Gruden, M., Zlatar, M., Đorđević, N., Anđelković, K.,& Čobeljić, B.. (2022). Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation. in Journal of Molecular Structure
Elsevier., 1266, 133509.
https://doi.org/10.1016/j.molstruc.2022.133509
Darmanović D, Radanović D, Jevtović M, Turel I, Pevec A, Milčić M, Gruden M, Zlatar M, Đorđević N, Anđelković K, Čobeljić B. Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation. in Journal of Molecular Structure. 2022;1266:133509.
doi:10.1016/j.molstruc.2022.133509 .
Darmanović, Darinka, Radanović, Dušanka, Jevtović, Mima, Turel, Iztok, Pevec, Andrej, Milčić, Miloš, Gruden, Maja, Zlatar, Matija, Đorđević, Nataša, Anđelković, Katarina, Čobeljić, Božidar, "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation" in Journal of Molecular Structure, 1266 (2022):133509,
https://doi.org/10.1016/j.molstruc.2022.133509 . .

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