A5005167010- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Metal complexes synthesis and properties
- Magnetism in coordination complexes
- Metal-Catalyzed Oxygenation Mechanisms
- Organometallic Complex Synthesis and Catalysis
- Thermal and Kinetic Analysis
- Free Radicals and Antioxidants
- Carbon dioxide utilization in catalysis
- Cyclopropane Reaction Mechanisms
- CO2 Reduction Techniques and Catalysts
- Oxidative Organic Chemistry Reactions
- Chemical Synthesis and Analysis
- N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
- Metal-Organic Frameworks: Synthesis and Applications
- Catalytic C–H Functionalization Methods
- Computational Drug Discovery Methods
- Metalloenzymes and iron-sulfur proteins
- Organic and Molecular Conductors Research
- Peptidase Inhibition and Analysis
- Polymer crystallization and properties
- Carbohydrate Chemistry and Synthesis
Slovak University of Technology in Bratislava
2020-2025
Constantine the Philosopher University in Nitra
2021-2022
Cobalt complexes with multiproton- and multielectron-responsive ligands are of interest for challenging catalytic transformations. The chemical redox noninnocence pentane-2,4-dione bis(S-methylisothiosemicarbazone) (PBIT) in a series cobalt has been studied by range methods, including spectroscopy [UV–vis, NMR, electron paramagnetic resonance (EPR), X-ray absorption (XAS)], cyclic voltammetry, diffraction, density functional theory (DFT) calculations. Two [CoIII(H2LSMe)I]I [CoIII(LSMe)I2]...
The experimental electron density distributions in two coordination compounds – one with a central Cu(I) atom and the other Cu(II), coordinated by same biphenyldiimino dithioether ( bite ) type of ligand have been obtained from high-resolution X-ray reflection data to model possible predisposition for redox reaction blue copper proteins. has adapted conformation required atom.
Dinickel( ii ) complexes with non-innocent bis(octaazamacrocyclic) ligands were isolated as R , S / and -enantiomers.
Abstract The purpose of this review is to highlight how the antioxidant effectiveness (AE) rubber additives can be quantitatively interpreted using results from quantum‐chemical calculations. relationships between AE para‐phenylene diamines (PPD), evaluated through non‐isothermal differential scanning calorimetry measurements in styrene‐butadiene and polyisoprene matrices, various parameters obtained by calculations are reviewed. N atom both phenyl rings (A site) more significant than ring...
Abstract The anti ( a ) to syn s isomerization pathway of the deprotonated form dimer with two nickel(II) 15-membered octaazamacrocyclic units connected via carbon–carbon (C–C) σ bond was investigated. For initial structure, deprotonation one bridging sp 3 hybridized) carbon atoms is suggested allow for an geometry twist. A 360° scan around C–C dihedral angle performed first find intermediate geometry. Subsequently, explored individual steps using series mode redundant optimizations...
The anti-inflammatory, antiviral, and anti-cancer properties, as well the mechanism of action cyclo-[Pro-Pro-β3-HoPhe-Phe-] tetrapeptide (denoted 4B8M), were recently described. aim this work was to synthesize evaluate immunosuppressive actions stereochemical variants 4B8M by sequential substitution L-amino acids D-amino (a series peptides denoted P01–P07) using parent a reference compound. In addition, diverse available bioinformatics tools machine learning artificial intelligence tested...
Abstract The experimental electron density distribution in two coordination compounds, one with a central atom Cu(I) and the other Cu(II), coordinated by same biphenyldiimino dithioether-type ligand (bite) has been obtained from high-resolution X-ray diffraction data to model possible predisposition for redox reaction blue copper proteins. bite adapted conformation required
Two 15-membered octaazamacrocyclic nickel(II) complexes are investigated by theoretical methods to shed light on their affinity forwards binding and reducing CO2. In the first complex 1[NiIIL]0, ligand is grossly unsaturated (π-conjugated), while in second 1[NiIILH]2+ one, macrocycle saturated with hydrogens. One two-electron reductions described using Mulliken population analysis, quantum theory of atoms molecules, localized orbitals, domain averaged fermi holes, including characterization...
The anti (a) to syn (s) isomerization pathway of the deprotonated form C-C σ dimer complex with two nickel(II) 15-membered octaazamacrocyclic units was investigated. For initial structure a deprotonation one bridging (sp3 hybridized) carbon atoms is suggested allow for an s geometry twist. A 360° scan around dihedral angle performed first. Subsequently, explored via individual steps using series mode redundant optimizations and relaxations. Geometries are compared structures. Finally,...
Abstract The anti ( a ) to syn s isomerization pathway of the deprotonated form carbon-carbon (C-C) σ dimer complex with two nickel(II) 15-membered octaazamacrocyclic units was investigated. For initial structure, deprotonation one bridging (sp 3 hybridized) carbon atoms is suggested allow for an geometry twist. A 360° scan around C-C dihedral angle performed first find intermediate geometry. Subsequently, explored via individual steps using series mode redundant optimizations and...
High-resolution X-ray diffraction experiments, theoretical calculations and atom-specific absorption experiments were used to investigate two nickel complexes, (MePh 3 P) 2 [Ni II (bdtCl ) ]·2(CH SO [complex (1)] P)[Ni III ] (2)]. Combining the techniques of K - sulfur -edge spectroscopy with high-resolution charge density modeling, together calculations, actual oxidation states central Ni atoms in these complexes are investigated. ions clearly different states: ion complex (1) is formally ;...