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.

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

The electronically excited states of transition metal complexes are classified into inter-configurational and intra-configurational metal-centered, ligand-centered, and charge transfer states. Different (de)localization ...

During synthesis of Ni(II) complex with (E)−1-(2-oxo-2-(2-(1-(pyridin-2- yl)ethylidene)hydrazinyl)ethyl)pyridin-1-ium ligand (L) unexpected oxidation of Ni(II) to Ni(III) with atmospheric oxygen occurred at mild conditions. ...

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.

To rationalize coordination preferences of the ligands to form mono- or binuclear complexes and coordinate differently, together with the electronic structure of transition metal ions, we performed Density Functional Theory ...

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 ...

Combining crystal structure determination and computational chemistry emerges as a powerful strategy for understanding the electronic structure of transition metal complexes. In this tallc, our efforts in understanding and ...

Poster presented at: the 23rd YUCOMAT 2022 Conference, Herceg Novi, August 29 - September 2, 2022