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Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions / Magnetna anizotropija u pentagonalno bipiramidalnim kompleksima prve serije prelaznih metala
(Belgrade : Serbian Chemical Society, 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 ...
Synthesis and characterization of binuclear azide-bridged hydrazone Cu(II) complex
(Belgrade : Serbian Chemical SocietyBelgrade : Serbian Young Chemists’ Club, 2023)
The condensation product of 7-acetyl-6-azaindole and Girard’s T reagent ((E)-2-(2-(1-
(1H-pyrrolo[2,3-c]pyridin-7-yl)ethylidene)hydrazineyl)-N,N,N-trimethyl-2-oxoethan-1-aminium, HL ligand) was used as a ligand in the ...
Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions
(TMMagCat project, 2022)
Poster presented at: 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022.
Poster presentation: "Synthesis and characterization of binuclear azide-bridged hydrazone Cu(II) complex"
(TMMagCat project, 2023)
The condensation product of 7-acetyl-6-azaindole and Girard’s T reagent ((E)-2-(2-(1-(1H-pyrrolo[2,3-c]pyridin-7-yl)ethylidene)hydrazineyl)-N,N,N-trimethyl-2-oxoethan-1-aminium, HL ligand) was used as a ligand in the ...
Coordination preferences of Shiff base ligands with transition metals: DFT study
(Society of Biological Inorganic Chemistry, 2022)
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 ...
Modeling metal-ligand bonds – from ground to excited states
(Frankfurt, Germany : MBN Research Center gGmbH, 2022)
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 ...
Rational Design of Single-Ion Magnets – Computational Chemistry Approach
(Serbian Ceramic Society, 2023)
In this talk, the computational study of magnetic anisotropy in a series of transition metal complexes will be presented when changing the metal ion or the ligands in a controlled way. We will discuss the influences of ...
Unexpected Ni(III) complex with hydrazone lignad – spin state analysis / Neočekivani Ni(III) komleks sa hidrazonskim ligandom – analiza spinskih stanja
(TMMagCat project, 2023)
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. ...
Quantum chemical insight into excited states of organometallic molecules
(MBN Research Center gGmbH, 2023)
In this talk, we will illustrate how different quantum chemical flavors are used in practice to deal with the excited states of organometallic and coordination compounds. We will show examples of the use of the time-dependent ...
Relativistic DFT calculation and their effect on the accuracy of results
(Kragujevac, Serbia : Institute for Information Technologies, University of Kragujevac, 2023)
This study explores the significance of density functional theory (DFT) calculations with relativistic effects for two ethylenediaminetetraacetate (edta) type complexes: trans(O5)-[M(eddadp)]- (M = Rh3+, Co3+). Relativistic ...