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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 ...
The role of DFT in characterization of coordination compounds: opportunities and challenges
(Viena, Austria : Institute of Applied Synthetic Chemistry, TU WienChemIT e.U., 2023)
In the last two decades, considerable theoretical efforts have been made to develop suitable methods for predicting and rationalizing the complicated electronic structure of TM compounds. However, the matter remains open ...
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 and characterization of octahedral Ni(II) complex with condensation product of 2-acetylthiazole and thiosemicarbazide
(TMMagCat project, 2022)
Poster presented at: 8th Conference of Young Chemists of Serbia, Belgrade, Serbia, 29th October, 2022.
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.
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.
Synthesis and characterization of azido Zn(II) complex with the condensation product of 2-acetylpyridine and Girard's P reagent / Синтеза и карактеризација азидо комплекса Zn(II) са кондензaционим производом 2-ацетилпиридина и Жираровог П реагенса
(Belgrade, Serbia : Serbian Cristallographic Soceity // Beograd, Srbija : Srpsko kristalografsko društvo, 2023)
In the reaction of HLC1 with Zn(BF4)2.6H20 and NaN3 in molar ratio 1 : 1 : 4 in acetonitrile/water/methanol mixture of solvents, an mononuclear Zn(II) complex (1) was obtained, with composition [ZnL(N3)2]. In complex 1, ...
Synthesis and characterization of Fe(III) complex with the condensation product of thiosemicarbazide and 2-acetylthiazole / Синтеза и карактеризација комплекса Fe(III) са кондензaционим производом 2-ацетилтиазола и тиосемикарбазида
(Belgrade, Serbia : Serbian Cristallographic Soceity // Beograd, Srbija : Srpsko kristalografsko društvo, 2023)
The HL ligand, (E)-2-(1-(thiazol-2-ypethylidene)hydrazine-1-carbothioamide, was obtained from the condensation reaction of thiosemicarbazide and 2-acetylthiazole in water. The reaction of the ligand HL with Fe(BF4)2.6H20 ...