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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.
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 ...
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 ...
Modeling metal-ligand bonds – from ground to excited states
(TMMagCat project, 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 and ...
Synthesis, characterization and DFT calculations of Schiff base Co(III) complexes
(Materials Research Society of Serbia, 2022)
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.
CCDC 2168741: Experimental Crystal Structure Determination. Crystallographic data for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"
(The Cambridge Crystallographic Data Centre (CCDC), 2022)
YEJPEM: Space Group: P b c a (61), Cell: a 17.8984(5)Å b 12.1563(3)Å c 18.9956(5)Å, α 90° β 90° γ 90°
Cu(II), Mn(II) and Zn(II) complexes of hydrazones with quaternary ammonium moiety: Synthesis, characterization and DFT calculation
(TMMagCat project, 2022)
Poster presented at: 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022.
Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes / Ispitivanje koordinacionih sposobnosti NNO i NNS Šifovih baza kao liganada u kompleksima Co(III)
(Belgrade : Serbian Chemical Society, 2022)
Two Co(III) complexes [Co(L1)2]BF4·H2O (1) and [Co(L2)(N3)3] (2) with condensation product of thiosemicarbazide and 2-acetylthiazole (HL1) and the condensation product of 2-acetylpyridine and Girard’s P reagent (HL2Cl) ...
Supplementary material for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"
(Elsevier, 2022)
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 ...