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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, ...
Application of Screen Printed Diamond Electrode, Coupled with “Point-of-Care” Platform, for Nanomolar Quantification of Phytonutrient Pterostilbene in Dietary Supplements: An Experimental Study Supported by Theory
(Switzerland : Multidisciplinary Digital Publishing Institute (MDPI), 2023)
Herein, a screen–printed diamond electrode (SPDE) coupled with a “point-of-care” platform (30 µL-drop concepts, single-drop-detection approach) was successfully applied for the electrochemical determination of pterostilbene ...
Complex 1 - Experimental Crystal Structure Determination. Crystallographic data for: "Nickel(II) and nickel(III) Thiosemicarbazone and Hydrazone Complexes: An Unexpected Journey"
(Elsevier, 2023)
Crystal data for complex 1.
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.
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 ...
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 ...
A Glimpse into the Ligand Field Theory from Density Functional Perspective
(Univ. Nova de LisboaCOST Action CM1305, 2017)
Electronic structure of transition metal complexes are commonly rationalized within the Ligand Field Theory (LFT). In LFT the Hamiltonian is parameterized in terms of one-electron (LF) parameters and two-electron repulsion ...
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: "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, ...
Rational Design of Single Molecule Magnets - Density Functional Perspective
(Upsala UniversityKTH Stockolm, 2017)
In this work, computational study of the magnetic anisotropy in series of transition metal complexes, when changing the metal ion, or the ligands, in a controlled way will be presented. In order to achieve this goal, ligand ...