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Supporting information for: "Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines"
(American Chemical Society (ACS), 2021)
Copies of 1H and 13C NMR spectra for the synthesized compounds; Extended computational results, and total electronic energies, number of imaginary frequencies; Cartesian coordinates of all structures.
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°
CCDC 2009327: Experimental Crystal Structure Determination. Crystallographic data for "Synthesis, X-Ray Structures and Magnetic Properties of Ni(II) Complexes of Heteroaromatic Hydrazone"
(The Cambridge Crystallographic Data Centre (CCDC), 2020)
CUTCEC : bis(μ-azido-N1,N1)-diazido-bis(2-oxido-N,N,N-trimethyl-2-((1-(1,3-thiazol-2-yl)ethylidene)hydrazinylidene)ethan-1-aminium)-di-nickel dihydrate Space Group: P 1 (2), Cell: a 8.7014(8)Å b 9.9706(9)Å c 11.1502(10)Å, ...
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 ...
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 ...
DFT/Solvation Continuum Electrostatic Calculations of Proton Pumping in Mammalian Cytochrome c Oxidase
(COST Action CA21101 "COSY", 2023)
With computer simulations that assess pKas of critical residues, explore electron and proton pathways, and evaluate the energetics of PT and ET processes, we can provide a more in-depth understanding of the molecular ...
Computational study of the spin-state energetics in manganese phthalocyanine
(COST Action CM1305Krakow, Poland : Faculty of Chemistry, Jagiellonian University, 2016)
Since 3d transition metal ion complexes in different spin states usually display quite different structural, spectral and magnetic properties, and also reactivity, it is important to correctly determine the spin ground ...
CCDC 2220149: 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)
TEZMEU: Space Group: P 1 (2), Cell: a 7.4731(4)Å b 11.7049(4)Å c 17.6092(8)Å, α 97.285(4)° β 96.617(4)° γ 102.781(4)°
Electronic Supplementary Information 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"
(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 ...
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 ...