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Supporting information for: "What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?"
(American Chemical Society (ACS), 2019)
Supporting information for X-ray crystallography; Additional experimental details for the synthesis of 1 and 3; Additional computational results for mononuclear structures; Additional computational results for dimer structures.
CCDC 1917722: Experimental Crystal Structure Determination. Crystalographic data for "What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?"
(The Cambridge Crystallographic Data Centre (CCDC), 2019)
HOSCOK : (N-[1-(pyridin-2-yl)ethylidene]-2-(trimethylazaniumyl)ethanehydrazonate)-nitrato-chloro-copper(ii) Space Group: P 21/c (14), Cell: a 10.1820(6)Å b 8.6362(6)Å c 18.7170(11)Å, α 90° β 95.178(5)° γ 90°
Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity
(Royal Society of Chemistry (RSC), 2022)
In this paper, Cu(II), Mn(II) and Zn(II) complexes with N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium chloride (HL1Cl) were synthesized and characterized by single-crystal X-ray diffraction, ...
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 ...
Supporting information for: "Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity"
(Royal Society of Chemistry (RSC), 2022)
In this paper, Cu(II), Mn(II) and Zn(II) complexes with N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium chloride (HL1Cl) were synthesized and characterized by single-crystal X-ray diffraction, ...
CCDC 1917723: Experimental Crystal Structure Determination. Crystalographic data for "What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?"
(The Cambridge Crystallographic Data Centre (CCDC), 2019)
HOSCUQ : bis(μ-chloro)-bis(N-[1-(pyridin-2-yl)ethylidene]-2-(trimethylazaniumyl)ethanehydrazonate)-di-copper(iii) bis(tetrafluoroborate) Space Group: P 21/n (14), Cell: a 7.2915(3)Å b 28.1816(13)Å c 8.9402(5)Å, α 90° β ...
CCDC 1917721: Experimental Crystal Structure Determination. Crystalographic data for "What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?"
(The Cambridge Crystallographic Data Centre (CCDC), 2019)
HOSCIE : (N-[1-(pyridin-2-yl)ethylidene]-2-(trimethylazaniumyl)ethanehydrazonate)-chloro-tetrafluoroborato-copper(ii) Space Group: P 21/c (14), Cell: a 9.9440(4)Å b 9.3620(4)Å c 18.5299(7)Å, α 90° β 95.626(3)° γ 90°
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 ...
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
(Royal Society of Chemistry (RSC), 2023)
Dimethyl 6-(pyrazine-2-yl)pyridine-3,4-dicarboxylate (py-2pz) was used as a ligand for the synthesis of new copper(II) and silver(I) complexes, [CuCl2(py-2pz)]2 (1), [Cu(CF3SO3)(H2O)(py-2pz)2]CF3SO3·2H2O (2), [Ag(py-2pz)2]PF6 ...