Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation
Аутори
Darmanović, DarinkaRadanović, Dušanka
Jevtović, Mima
Turel, Iztok
Pevec, Andrej
Milčić, Miloš
Gruden, Maja
Zlatar, Matija
Đorđević, Nataša G.
Anđelković, Katarina
Čobeljić, Božidar
Чланак у часопису (Рецензирана верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
Co(III) complexes / Co(III) / Hydrazone / X-ray crystallography / DFT / Computational chemistry / Coordination chemistry / tridentate ligands / 2-acetylpyridine / Girard's P reagent / octahedral / monokisИзвор:
Journal of Molecular Structure, 2022, 1266, 133509-Издавач:
- Elsevier
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200026 (Универзитет у Београду, Институт за хемију, технологију и металургију - ИХТМ) (RS-MESTD-inst-2020-200026)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200168 (Универзитет у Београду, Хемијски факултет) (RS-MESTD-inst-2020-200168)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200023 (Институт за технологију нуклеарних и других минералних сировина - ИТНМС, Београд) (RS-MESTD-inst-2020-200023)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200288 (Иновациони центар Хемијског факултета у Београду доо) (RS-MESTD-inst-2020-200288)
- TMMagCat - Tailoring Molecular Magnets and Catalysts Based on Transition Metal Complexes (RS-ScienceFundRS-Ideje-7750288)
Напомена:
- 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
Повезане информације:
- Повезани садржај
https://cer.ihtm.bg.ac.rs/handle/123456789/5110 - Повезани садржај
https://cer.ihtm.bg.ac.rs/handle/123456789/5111 - Повезани садржај
https://cer.ihtm.bg.ac.rs/handle/123456789/5112
Институција/група
IHTMTY - 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 G. 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 G. 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. G., 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 NG, 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 G., 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 . .