20.500.12556/RUL-137612 Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes synthesis, characterization and DFT calculation 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. hydrazone Co(III) X-ray crystallography computational calculations koordinacijske spojine kobaltovi(III) kompleksi ligandi hidrazoni rentgenska kristalografija računalniški izračuni true false true Angleški jezik Slovenski jezik Članek v reviji 2022-06-23 10:32:25 2022-06-23 10:32:26 2022-09-15 04:15:30 0000-00-00 00:00:00 2022 0 0 9 str. art. 133509 Vol. 1266 15 Oct. 2022 0000-00-00 PostprintKoncna Objavljeno NiDoloceno 0000-00-00 0000-00-00 2022-06-12 2024-06-12 546.733 0022-2860 10.1016/j.molstruc.2022.133509 112283651 Manuscript.pdf Manuscript.pdf 1 C75972DA8D62BC4327A4442FC33EC1CC bc80cbbcf97e4948626f671706cc704220212876a208c4cbb0e90591e9d80803 2e6a2c62-f2d0-11ec-8aca-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=157636 https://www.sciencedirect.com/science/article/pii/S0022286022011656 1 d1b9b0c5-f2ce-11ec-8aca-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=157633 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0