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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 ...
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. ...
Supporting Information for: "Nickel(II) and nickel(III) Thiosemicarbazone and Hydrazone Complexes: An Unexpected Journey"
(Elsevier, 2023)
In this paper, we report the synthesis, characterization, and X-ray structure analysis of one octahedral Ni(II) complex, [Ni(HL1 )2](BF4)2*H2O, formed by coordination of two ligands with NNS donor atom sets (HL1 ligand, ...
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 ...
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 ...
Supporting Information for: "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes"
(Wiley, 2023)
Two new Zn(II) complexes bearing tridentate hydrazone-based ligands with NNO or NNS donor atoms were synthesised and characterised by elemental analysis, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies, ...
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", ...
CCDC 2220147: Experimental Crystal Structure Determination. Crystallographic data for: "Copper(II) and silver(I) complexes with dimethyl 6-(pyrazine-2-yl)pyridine-3,4-dicarboxylate (py-2pz): the influence of the metal ion on the antimicrobial potential of the complex"
(The Cambridge Crystallographic Data Centre (CCDC), 2023)
TEZLUJ : New Structure undergoing enhancement Space Group: P 1 (2), Cell: a 8.2856(3)Å b 12.1191(5)Å c 19.2393(6)Å, α 82.105(3)° β 86.220(3)° γ 77.071(3)°
CCDC 2220150: Experimental Crystal Structure Determination. Crystallographic data for: "Copper(II) and silver(I) complexes with dimethyl 6-(pyrazine-2-yl)pyridine-3,4-dicarboxylate (py-2pz): the influence of the metal ion on the antimicrobial potential of the complex"
(The Cambridge Crystallographic Data Centre (CCDC), 2023)
TEZMIY: Space Group: P 21/n (14), Cell: a 11.0042(12)Å b 12.8657(8)Å c 12.5820(12)Å, α 90° β 115.436(13)° γ 90°
Synthesis and characterization of Ni(III) complex with condensation product of 2-acetylpyridine and Girard’s P reagent
(Belgrade, Serbia : Materials Research Society of Serbia, 2023)
The ligand (HLCl) was synthetized by the reaction of 2-acetylpyridine and Girard’s P reagent in molar ratio 1 : 1 in ethanol (1–2 drops of cc. HCl were added). The reaction of hydrazone ligand
with the metal salt ...