High Blocking Temperature of Magnetization and Giant Coercivity in the Azafullerene Tb2@C79N with a Single‐Electron Terbium–Terbium Bond

The azafullerene Tb₂@C₇₉N is found to be a single‐molecule magnet with a high 100‐s blocking temperature of magnetization of 24 K and large coercivity. Tb magnetic moments with an easy‐axis single‐ion magnetic anisotropy are strongly coupled by the unpaired spin of the single‐electron Tb?Tb bond. Relaxation of magnetization in Tb₂@C₇₉N below 15 K proceeds via quantum tunneling of magnetization with the characteristic time τ_QTM=16 462±1230 s. At higher temperature, relaxation follows the Orbach mechanism with a barrier of 757±4 K, corresponding to the excited states, in which one of the Tb spins is flipped.     

Ni olivine: thermal behavior of liebenbergite

The synthetic samples of nickel olivine were measured in the temperature range 100–630 K by the X-ray powder diffraction method. Temperature dependencies of molar volumes and coefficients of bulk thermal expansion of liebenbergite were determined. Interpolation and extrapolation of the experimental data were performed by the procedure based on the Debye–Mie–Gruneisen theory of solid body in the range from 50 to 2000 K, and the Gruneisen coefficient and Debye temperature were calculated. Heat capacity and its behavior in accordance with temperature were evaluated.

     

Synthesis of tritium-labeled PAM-43

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Magnesium-substituted calcium phosphate bone cements containing MgO as a separate phase: synthesis and in vitro behavior

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Temperature and length scale dependence of tetraalkylammonium ion-amide interaction

We have studied the temperature and length scale dependence of the energetics of the pair interaction of well-established hydrophobic solutes tetraalkylammonium bromides with hydrophilic formamide (FA) and hydrophobic hexamethylphosphoric triamide (HMPT). Our results do indicate the anomalous length scale dependence of the tetraalkylammonium cation-amide interaction in water. As the cation size is increased, the unfavorable enthalpy of interaction is increased rather linearly until the maximum is reached, after which there appears to be a reversal of the trend. We believe that this phenomenon arises from the impossibility of water to maintain its H-bond network near large tetraalkylammonium cations that leads to the formation of a somewhat disordered solute hydration shell. The energetic cost for overlapping this shell with the amide hydration shell in water is noticeably smaller than that for tetraalkylammonium cations of a moderated size.     

Analytical formula for two‐dimensional ring artefact suppression

Ring artefacts are the most disturbing artefacts when reconstructed volumes are segmented. A lot of effort has already been put into better X‐ray optics, scintillators and detectors in order to minimize the appearance of these artefacts. However, additional processing is often required after standard flat‐field correction. Several methods exist to suppress artefacts. One group of methods is based on minimization of the Tikhonov functional. An analytical formula for processing of a single sinogram was developed. In this paper a similar approach is used and a formula for processing two‐dimensional projections is found. Thus suppression of ring artefacts is organized as a two‐dimensional convolution of `averaged' projections with a given filter. Several approaches are discussed in order to find elements of the filter in a faster and accurate way. Examples of experimental datasets processed by the proposed method are considered.     

Size and Structure of Empty and Filled Nanocontainer Based on Peptide Dendrimer with Histidine Spacers at Different pH

Novel peptide dendrimer with Lys-2His repeating units was recently synthesized, studied by NMR (Molecules, 2019, 24, 2481) and tested as a nanocontainer for siRNA delivery (Int. J. Mol. Sci., 2020, 21, 3138). Histidine amino acid residues were inserted in the spacers of this dendrimer. Increase of their charge with a pH decrease turns a surface-charged dendrimer into a volume-charged one and should change all properties. In this paper, the molecular dynamics simulation method was applied to compare the properties of the dendrimer in water with explicit counterions at two different pHs (at normal pH with neutral histidines and at low pH with fully protonated histidines) in a wide interval of temperatures. We obtained that the dendrimer at low pH has essentially larger size and size fluctuations. The electrostatic properties of the dendrimers are different but they are in good agreement with the theoretical soft sphere model and practically do not depend on temperature. We have shown that the effect of pairing of side imidazole groups is much stronger in the dendrimer with neutral histidines than in the dendrimer with protonated histidines. We also demonstrated that the capacity of a nanocontainer based on this dendrimer with protonated histidines is significantly larger than that of a nanocontainer with neutral histidines.