A5084194392- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Crystallography and molecular interactions
- Porphyrin and Phthalocyanine Chemistry
- Photochromic and Fluorescence Chemistry
- Magnetism in coordination complexes
- Photochemistry and Electron Transfer Studies
- Metal-Organic Frameworks: Synthesis and Applications
- Molecular Sensors and Ion Detection
- Luminescence and Fluorescent Materials
- Polish Legal and Social Issues
- Metal complexes synthesis and properties
- Organoboron and organosilicon chemistry
- Local Governance and Planning
- Radical Photochemical Reactions
- Advanced Chemical Physics Studies
- Organic and Molecular Conductors Research
- Polish Law and Legal System
- Enzyme Structure and Function
- Molecular Junctions and Nanostructures
- X-ray Spectroscopy and Fluorescence Analysis
- Chemical Thermodynamics and Molecular Structure
- Metal-Catalyzed Oxygenation Mechanisms
- Lanthanide and Transition Metal Complexes
- Nonlinear Optical Materials Research
University of Warsaw
2016-2025
Warsaw University of Technology
2008-2024
University of Humanities and Economics in Lodz
2012-2020
Uniwersytet Komisji Edukacji Narodowej w Krakowie
2020
WSB Merito University in Wroclaw
2016-2019
École Nationale d'Ingénieurs de Saint-Étienne
2017-2018
Université Claude Bernard Lyon 1
2017-2018
Centre National de la Recherche Scientifique
2017-2018
University at Buffalo, State University of New York
2010-2017
Maria Curie-Skłodowska University
2016
Abstract A comprehensive insight into ultrafast dynamics of photo-switchable materials is desired for efficient control material properties through light excitation. Here, we study a polycrystalline spin crossover thin film as prototypical example and reveal the sequential photo-switching dynamics, from local molecular rearrangement to global lattice deformation. On earliest femtosecond timescale, structural occurs within constant unit-cell volume two-step process, involving initial...
A comprehensive analysis of crystal packing and energetic features the selected uracil derivatives (i.e., 1-methyluracil, 1,5-dimethyluracil, 5-fluorouracil, 2-thiouracil, 4-thiouracil, 2,4-dithiouracil, 6-methyl-2-thiouracil) is reported. High-quality X-ray diffraction data sets studied compounds were subjected to TAAM procedure (Transferable Aspherical Atom Model based on Hansen–Coppens formalism), which gave results comparable both with optimized neutron-diffraction-derived geometries....
The results of X-ray crystallographic and computational studies a series fluorinated 1,4-phenylenediboronic acids (i.e., fluoro-1,4-phenylenediboronic acid, 2,6-difluoro-1,4-phenylenediboronic 2,3-difluoro-1,4-phenylenediboronic 2,5-difluoro-1,4-phenylenediboronic tetrafluoro-1,4-phenylenediboronic acid) are reported. effect fluorine substitution on crystal organization in the presence strong directional hydrogen bonds was studied. Comparison with two previously reported forms unsubstituted...
A comprehensive analysis of various properties derived from multiple high-resolution X-ray diffraction experiments is reported. total 13 charge-density-quality data sets α-oxalic acid dihydrate (C2H2O4·2H2O) were subject to Hansen–Coppens-based modelling electron density. The obtained parameters and then statistically analysed yielding a clear picture their variability across the different measurements. Additionally, computational approach (CRYSTAL PIXEL programs) was utilized support...
Due to its extremely short timescale, the non-equilibrium melting of metals is exceptionally difficult probe experimentally. The knowledge mechanisms thus based mainly on results theoretical predictions. This work reports investigation ultrafast thin polycrystalline Pd films studied by optical laser pump – X-ray free-electron experiments and molecular-dynamics simulations. By acquiring diffraction snapshots with sub-picosecond resolution, we capture sample's atomic structure during...
Abstract As an element, cobalt has a very interesting coordination chemistry and great potential to participate in the formation of variety complex compounds, that play significant role synthesis catalytic systems. In present work, new cobalt(II) compound with unusual rare structure, not previously described literature, was synthesized. This two 2,2′‐bipyridyl ligands, water molecule and, most interestingly, sulfate(VI) anion Co(II) sphere. Its use properties were studied oligomerization...
Catalysts based on nickel(II) ions, due to their high reactivity and easiness of ligand modification, are among the most widely used catalytic systems in world, with applications a variety processes. Here we present research that led synthesis new complex compounds containing nicotinic isonicotinic acid ligands. Their properties have been studied oligomerization processes olefins isocyanides obtained oligomers were subjected qualitative quantitative analysis determine physicochemical...
Pyrazinamide and nicotinamide constitute small, rigid molecules, which are of importance in several areas science, including crystal engineering, chemical synthesis, biochemistry, pharmacy. This contribution is dedicated to the comprehensive study experimental charge density distributions computational analysis β form pyrazinamide α nicotinamide. Static electron distribution obtained through application Hansen Coppens multipolar formalism, further analyzed via Bader's quantum theory atoms...
A nanotubular crystal network of a small-molecule compound, 1,2-phenylenediboronic acid, constituting hydrogen-bonded organic framework (HOF) architecture is presented. In contrast to the carbon nanotubes, intermolecular connections are based strictly on hydrogen-bonding interactions. Its uniqueness additionally enhanced by existence other two phases characterized more compact structures. Furthermore, experiment and computational analysis show that such channels may host water clusters, as...
The triplet excited state of a new crystalline form tetranuclear coordination d10–d10-type complex, Ag2Cu2L4 (L = 2-diphenylphosphino-3-methylindole ligand), containing AgI and CuI metal centers has been explored using the Laue pump–probe technique with ≈80 ps time resolution. relatively short lifetime 1 μs is accompanied by significant photoinduced structural changes, as large Ag1···Cu2 distance shortening 0.59(3) Å. results show pronounced strengthening argentophilic interactions formation...
New crystalline forms of hydrated and anhydrous N-acylhydrazones are reported. The studied crystal structures were determined by single-crystal X-ray diffraction at 90 or 100 K. Transferred aspherical atom model (TAAM) structure refinements performed with the aid most recent version University Buffalo Databank (UBDB). resulting analyzed in terms molecular conformations, intermolecular interaction energies, packing motifs. For this purpose, solid-state NMR studies theoretical calculations...
The production of parts by additive manufacturing technologies is a hot topic for industry. Selective Laser Melting process among the most widely used nowadays. Unfortunately geometrical accuracy, as well surface roughness are very poor. Functional surfaces therefore require further machining operations in order to fulfill specifications designer. However influence finishing on integrity such needs be investigated. This paper aims at analyzing milling or polishing rotary bending fatigue...
Experiments in which structural changes crystals are induced by pulsed-laser exposure involve an increase sample temperature due to the dissipation of deposited excess energy. The heat is especially pronounced when a large number pulses needed, as pseudo-steady-state experiments conducted at conventional sources, but not negligible synchrotron studies very short laser exposures may be adequate. relative scaling light-ON and light-OFF data correction for differences between two sets discussed.
A new program, CLUSTERGEN , for molecular cluster generation is introduced. provides the quantum mechanics/molecular mechanics (QM/MM) input files program packages such as ADF [Baerends et al. (2012). Vrije Universiteit, Amsterdam, The Netherlands] and GAUSSIAN [Frisch (2009). Gaussian Inc., Pittsburgh, Pennsylvania, USA]. Additionally, it prints out a standard CRYSTAL [Dovesi University of Turin, Italy] and, in general, facilitates file-format manipulation. supported by an extensive manual...
A simple trinitro cobalt complex [Co(3,3'-diamino-N-methylpropanediamine)(NO2)3] was proven to be photoswitchable at room temperature as the Pca21 polymorph with maximum nitro-to-nitrito conversion reaching ca. 55%. Solid-state IR, UV-vis and XRD indicate that transformation can triggered optically in both ways via 470 nm 570-660 LED light, respectively.
There are few literature reports on using precatalysts based ruthenium(II/III) ions in the polymerization of olefins. Therefore, a new coordination compound was designed ruthenium(III) ion and 2-phenylpyridine. The resulting monocrystal characterized by X-ray diffraction (XRD), solid-state (photo)IR spectroscopy, scanning electron microscopy (SEM), thermogravimetric analysis (TGA). complex used as precatalyst oligomerization reactions ethylene, 2-propen-1-ol, 2-chloro-2-propen-1-ol,...
It is shown that the structural and physicochemical properties of arylboronic azaesters result from key B-N bond. This bond different in typical single/double/triple bonds present other boron-nitrogen compounds. By studying a model example, 6-tert-butyl-2-(3',5'-difluorophenyl)-(N-B)-1,3,6,2-dioxazaborocane, it proved molecule adopts closed form solid state with BN length equal to 1.7646(3) Å. represents longest for an ester reported literature. According results experimental charge density...
The program LASER2010 is described. It specifically designed for the refinement of externally induced structural changes in crystalline solids, including time-resolved laser-pump X-ray probe experiments. based on measured relative intensity rather than integrated reflection intensities.
Two polymorphic structures of the model arylboronic azaester 6-butyl-2-(4′-bromophenyl)-(N−B)-1,3,6,2-dioxazaborocane [p-BrC6H4BO2(C2H4)2NBu] give different 13C CP/MAS solid-state NMR spectra with carbon chemical shifts systematically shifted to higher frequencies in form I relative II. Molecular geometries both forms are similar; however, molecules have conformations bicyclic moieties. The most spectacular difference between present Hirshfeld surfaces and fingerprint plots. Also, changes...
The rare observation of transient Rh···Rh excimer formation in a single crystal is reported. estimated excited-state lifetime at 100 K 2 ns, which makes it the shortest-lived small-molecule species caught experimentally using laser-pump/X-ray-probe time-resolved Laue method. Upon excitation with 390 nm laser light, intermolecular distance decreases from 3.379(4) to 3.19(1) Å, and metal–metal contact gains more bonding character. On basis experimental results theoretical modeling, structural...
The QM/MM method is applied to predict the excited triplet structure of a molecule embedded in crystal. In agreement with experimental observation, it found that conformation changes on excitation are severely restricted compared geometry predicted for isolated molecule. results importance understanding photophysical properties molecular solids.
This study provides a detailed charge density distribution analysis of 6-methyl-2-thiouracil crystals together with comprehensive energetic investigations. The findings constitute link between crystal network features, electronic structure, molecular motif interaction energy, and morphology. Our results revealed agreement the topologically estimated hydrogen bond energy computational values. It also occurred that methyl group sulfur atom significantly affect packing contribute to variety...
Tribofinishing is an ancient and widely used process in industry. However the preparation to reach this steady state long costly know-how mainly based on experience of providers (machine builder abrasive media producer), whereas literature help end-users very limited. Moreover difficult understand phenomena during action, particularly at interface between piece abrasives. The objective paper present design a new experimental set-up that enables characterization tribofinishing conditions....
<italic>Ansa</italic>-Ferrocenealdehyde, obtained by formylation of a metathesis-derived<italic>ansa</italic>-ferrocene, was transformed into conjugate with triazole and uracil anticancer activity.