The HL ligand was synthesized in the reaction of thiosemicarbazide and 2-acetylthiazole in molar ratio 1:1 in water, with 3 drops of 2M HCl. Complex [Fe(L)2]BF4·H2O (1) was synthesized in the reaction of ligand and ...

Poster presented at: 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022.

We present a validation study that aims to accurately describe magnetic anisotropy using the density functional theory (DFT) approach. We have examined 26 seven-coordinate high-spin first-row transition metal complexes ...

Poster presented at: 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022.

Deliverable D3.1, entitled Report on the TMMagCat website, aims to describe the design and contents of the TMMagCat website and present the designed logo for the Project.

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 ...

Two Co(III) complexes were synthesized and characterized by SCXRD, elemental analysis, IR, NMR and UV/Vis spectroscopy. DFT calculations were performed to elucidate the structures of Co(III) complexes in solution.

Deliverable D4.1, Report on the kick-off meeting, aims to present minutes from the kick-off meeting and forming the management structure of the TMMagCat project.

Selected bond lengths (Å) and angles (°) of complexes 1 and 2. Comparison of Co-Nthiazole, Co-Nimine and Co-Sthiolate bond lengths (Å) in octahedral Co(III)-N4S2 complexes with thiosemicarbazone based ligands. Comparison ...

In this talk, our efforts in understanding and controlling metal-ligand bonding will be presented, mainly based on the density functional calculations. The influence of the excited states on the electronic ground state ...