Partial hydrogen bonds: structural studies on thioureidoalkylphosphonates

X-ray crystal and molecular structures of the following compounds are investigated: diphenyl 1-(3-phenylthioureido)propylphosphonate (I), diphenyl 1-(3-phenylthioureido)methylthio-propylphosphonate (II), and diphenyl [2-methyl-1-(3-methylthioureido)propyl]phosphonate (III). Additionally single point density functional theory calculations at the B3LYP/6-311+G(d) level of theory are performed on dimers whose geometries are taken from the crystal structures. The additional diffuse and polarization components are included on H-atoms which participate in H-bonds. The obtained wave functions are applied later to study theoretical electron densities for these species. Bond critical points are determined for dimers investigated to characterize the nature of interactions, especially bifurcated acceptor hydrogen bonds. The characteristics of bond critical points are investigated in terms of the electron densities and their Laplacians.     

Synthesis and structure of novel copper(II) complexes with pyrazole derived ligands and metal–ligand interaction in solution

Two new ligands of the coumarin type have been synthesized and characterized by ¹H, ¹³C NMR, IR and MS. The crystal and molecular structures of ligand 2, determined by the X-ray diffraction method, are presented. With copper(II) these ligands create solid complexes of the type CuLCl₂, where L is 5-(2-hydroxybenzoyl)-3-methyl-1-(2-pyridinyl)pyrazol-4-carboxylic acid methyl ester (2) or 3-methyl-1-(2-pyridinyl)-1H-chromene[4,3-c]pyrazol-4-on (3). The new copper(II) complexes have been characterized by elemental analysis and solid state FT-IR. The protonation constants of ligands 2 and 3 have been determined in 5% v/v 1,4-dioxane–water solution (25 °C). The coordination modes in the complexes with copper(II) are discussed for 2 on the basis of potentiometric and UV–Vis data.     

Low-energy electron scattering with the purine bases of DNA/RNA using the R-matrix method

R-matrix calculations on electron collisions with the purine bases found in DNA and RNA (i.e., adenine and guanine) are presented. Resonant anion states of these systems are identified by employing different approximation levels of ab initio theoretical methods, such as the static exchange, the static exchange plus polarization, and the close-coupling methods. The results are compared with other available calculations and experiments. All of these ab initio approximations, which we refer to as a scattering "model," give four shape resonances of (2)A' (π) symmetry within the energy range of 10 eV for both molecules. For adenine, the most sophisticated method, the close-coupling model, gives two very narrow (2)A' (σ) symmetry Feshbach-type resonances at energies above 5 eV. Quantitative results for the total elastic and electronic excitation cross sections are also presented.     

Electron-density studies on hydrogen bonding in chromone derivatives. Part II: comparative study

The experimental electron density of a chromone derivative was determined from a multipole refinement of 100 K X-ray synchrotron data and complemented by theoretical calculations with experimental and optimized geometry. Atomic and topological properties were obtained using the Quantum Theory of Atoms in Molecules approach. The examination of topological parameters unambiguously showed π-delocalization within the H-bonded ring. The application of source function analysis confirmed the intramolecular N–H···O hydrogen bond to be a resonance-assisted hydrogen bond. The topological study confirmed the covalent nature of N–H···O interaction and the electrostatic nature of weak C–H···O interactions.     

Formation and stability of poly-L-lysine/casein multilayers

The aim of our work was to investigate formation of multilayer films containing biocompatible polycation poly-L-lysine (PLL) and α- or β-casein. Since in the neutral pH casein is negatively charged, it has been used as a polyanionic layer for the film build-up. Casein containing films were formed at surface of Si/SiO₂ wafers and their thickness was measured by ellipsometry. The effect of ionic strength of PLL and casein solutions was investigated. After the multilayer films were formed, they were contacted with solutions having various pH and salts to determine film stability under these conditions. Additionally the response of the thickness of PLL/casein films to the temperature variation in the range of 5–45?°C was also analyzed. Formation and stability of casein containing films was also investigated on surfaces of titanium and stainless steel. We used fluorescently labeled protein to monitor the amount of casein in the film and its change after treatment with solutions containing calcium ions.     

Di­chloro­tetrakis(3‐phenyl­pyrazole‐κN2)copper(II)

In the title compound, [CuCl₂(C₉H₈N₂)₄], there are two independent mol­ecules in the asymmetric unit. The Cu²⁺ ions lie on inversion centres and are octahedrally coordinated by two Cl atoms and four pyrazole N atoms. All pyrazole N—H groups form intramolecular hydrogen bonds, giving rise to five‐membered hydrogen‐bonded rings incorporating the Cu atoms.     

Anodic oxidation of the Ti–13Nb–13Zr alloy

This work presents the results of the investigations on the electropolishing and anodic oxidation of the Ti–13Nb–13Zr titanium alloy. Electropolishing was conducted in the solution containing ammonium fluoride and sulfuric acid, whereas the solution of phosphoric acid was used for anodic oxidation of the alloy. The influence of electropolishing and anodization process parameters on the texture (scanning electron microscopy (SEM)) and chemical composition (X-ray photoelectron spectroscopy (XPS)) of the surface layer was established. Electrochemical impedance spectroscopy in 5 % NaCl solution was used for the determination of the corrosion resistance of the alloy.