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Приказ резултата 11-20 од 42
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 ...
Understanding the fate of electronically excited states by quantum chemical calculations
(Prague, Czech Republic : J. Heyrovský Institute of Physical Chemistry CAS, 2023)
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 ...
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 ...
Cu(II), Mn(II) and Zn(II) complexes of hydrazones with quaternary ammonium moiety: Synthesis, characterization and DFT calculation / Hidrazonski kompleksi Cu(II), Mn(II) i Zn(II) sa kvaternernim amonijum fragmentom: sinteza, karakterizacija i DFT proračuni
(Belgrade : Serbian Chemical Society, 2022)
The HLCl ligand with metal salts Cu(BF4)2‧6H2O / MnCl2‧4H2O / Zn(BF4)2‧6H2O and NaN3, in methanol form mononuclear penta-coordinated complexes [CuL(N3)(CH3OH)]BF4 (1) and [ZnL(N3)2] (2) and binuclear [Mn2L2(µ-1,1-N3)2(N3)2]⋅2CH3OH ...
Poster presentation: Synthesis and characterization of Mn(II) complex with the condensation product of thiosemicarbazide and 2-acetylthiazole / Постерска презентација: Синтеза и карактеризација комплекса Mn(II) са кондензaционим производом 2-ацетилтиазола и тиосемикарбазида
(TMMagCat Project, 2023)
The reaction of the HL ligand, (E)-2-(1-(thiazol-2-ypethylidene)hydrazine-1 carbothioamide, with the metal salt MnCl2.4H20 in a molar ratio 1:1 in methanol/water mixture results in the formation of bis Mn(II) complex with ...
Synthesis and characterization of Fe(III) and Mn(II) complexes with condensation product of thiosemicarbazide and 2-acetylthiazole
(TMMagCat project, 2022)
Poster presented at: 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022.
Poster presentation: "Spin states of Mn(II) and Fe(III) complexes with thiosemicarbazone"
(TMMagCat Project, 2023)
Mn(II) and Fe(III) complexes with condensation product of thiosemicarbazide and 2-acetylthiazole have been synthesized and characterized by single-crystal X-ray diffraction. Two complexes have the same ligand system – bis ...
Poster presentation: Synthesis and characterization of Fe(III) complex with the condensation product of thiosemicarbazide and 2-acetylthiazole / Постерска презентација: Синтеза и карактеризација комплекса Fe(III) са кондензaционим производом 2-ацетилтиазола и тиосемикарбазида
(TMMagCat Project, 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 ...
Poster presentation: Synthesis and characterization of azido Zn(II) complex with the condensation product of 2-acetylpyridine and Girard's P reagent / Постерска презентација: Синтеза и карактеризација азидо комплекса Zn(II) са кондензaционим производом 2-ацетилпиридина и Жираровог П реагенса
(TMMagCat Project, 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, ...
Poster presentation: Synthesis and characterization of Mn(II) and Fe(III) complexes with the condensation product of thiosemicarbazide and 2-acetylthiazole
(TMMagCat project, 2023)
Poster presented at The Training School of COST action CA21101 COSY ,,Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and
astrophysical application", ...