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

Darmanović, Darinka (author), Radanović, Dušanka D. (author), Jevtović, Mima (author), Turel, Iztok (author), Pevec, Andrej (author), Milčić, Miloš (author), Gruden-Pavlović, Maja (author), Zlatar, Matija (author), Djordjevic, Natasa (author), Anđelković, Katarina (author), Čobeljić, Božidar R. (author)

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.

• Language: English
• Keywords: hydrazone, Co(III), X-ray crystallography, computational calculations
• Work type: Article
• Typology: 1.01 - Original Scientific Article
• Organization: FKKT - Faculty of Chemistry and Chemical Technology
• Publication status: Published
• Publication version: Author Accepted Manuscript
• Publication date: 12.06.2022
• Year: 2022
• Number of pages: 9 str.
• Numbering: Vol. 1266, art. 133509
• PID: 20.500.12556/RUL-137612
• UDC: 546.733
• ISSN on article: 0022-2860
• DOI: 10.1016/j.molstruc.2022.133509
• COBISS.SI-ID: 112283651
• Publication date in RUL: 23.06.2022

Record is a part of a journal

• Title: Journal of molecular structure
• Shortened title: J. mol. struct.
• Publisher: Elsevier
• ISSN: 0022-2860
• COBISS.SI-ID: 990223

Licences

• License: CC BY-NC 4.0, Creative Commons Attribution-NonCommercial 4.0 International
• Link: http://creativecommons.org/licenses/by-nc/4.0/
• Description: A creative commons license that bans commercial use, but the users don’t have to license their derivative works on the same terms.
• Licensing start date: 15.10.2022

Secondary language

• Language: Slovenian
• Keywords: koordinacijske spojine, kobaltovi(III) kompleksi, ligandi, hidrazoni, rentgenska kristalografija, računalniški izračuni