α‐Tris(2,4‐pentanedionato‐κ2O,O′)cobalt(III) at 240, 210, 180, 150 and 110 K

The crystal structure of the title compound, [Co(C₅H₇O₂)₃], has been investigated by a multi‐temperature measurement. In contrast to the isomorphous Al compound, the title compound exists in the studied temperature range as its monoclinic α polymorph (space group P2₁/c) and does not undergo a phase transition. Rigid‐body TLS analyses have been performed and the anisotropic thermal expansion tensor α_ij has been determined. The cell axes show a linear expansion behavior with respect to the temperature, but the slope is significantly different. A possible explanation are the different strengths of different intermolecular C—H...O contacts, which run in different crystallographic directions.     

Traceability and its role in interlaboratory comparisons (proficiency testing programmes), modeled on trace element determination in biological materials

 Traceability is not always evident in proficiency testing programs, although this is a requirement in ISO/IEC Guide 43-1. The assigned, or "true", value in most programs is not traceable to an independent entity. The test materials should generally be similar in nature to those routinely tested by participating laboratories. This is far from always the case and it is important to realize that if the difference is large, there may be no traceability to the testing program. It is also important that results from participation in proficiency tests are cited when papers are published, in order to enhance reliability/credibility of the published data.

     

Der erste Polyiodokomplex – Triethylsulfoniumtriiodomercurat(II)-tris(diiod), (Et3S)[Hg2I6]1/2 · 3 I2

The First Polyiodo Complex – Triethylsulfoniumtriiodomercurate(II)-tris(diiodine), (Et₃S)[Hg₂I₆]_1/2 · 3 I₂ After Raman spectroscopic investigation of the system HgI₂/Et₃SI_x, x = 3, 5, 7, triethylsulfoniumtriiodomercuratetris(diiodine), (Et₃S)[Hg₂I₆]_1/2 · 3 I₂ was synthesized by reacting of HgI₂ and liquid Et₃SI₇. The compound crystallizes at room temperature triclinically in the space group P1 with a = 879.4(7), b = 1 209.1(5), c = 1 291.5(5) pm, α = 96.16(3)°, β = 103.82(6)°, γ = 99.05(5)° and Z = 2. The crystal structure is composed of disordered Et₃S⁺ cations, the centrosymmetric complex anion [HgI_2/2I₂]₂^2? and three connecting iodine molecules I₂.     

Weighted proximity search

Journal of Heuristics - Proximity search is an iterative method to solve complex mathematical programming problems. At each iteration, the objective function of the problem at hand is replaced by...     

The use of polymeric amines to enhance the mechanical properties of lignocellulosic fibrous networks

Cationic polyelectrolytes (polyallylamine and polyvinylamine with different molecular masses) were adsorbed onto lignocellulosic fibres from unbleached and unbeaten spruce chemical fibres with different kappa numbers to investigate the effects on the mechanical properties of the final paper materials. Adsorption isotherms were first established to determine the maximum quantity of polymer that could be adsorbed onto each type of fibre. Paper sheets were then made with different amounts of added polyelectrolyte, and the structural and mechanical properties of the sheets were investigated, as well as the effect of an extra heating. The use of fibres with different kappa numbers led to different responses in terms of adsorption, and thus to differences in the mechanical properties of the resulting sheets. The tensile strength index was significantly increased (almost 50 % improvement in the best case) as a consequence of this polyelectrolyte adsorption onto the fibres, even at as low an adsorption level as 2 mg/g. The heating of paper sheets for 10 min at 160 °C was also shown to improve the tensile strength index by about 10 % for pulps with high kappa number.     

Hexaphenylditetrels – When Longer Bonds Provide Higher Stability

We present a computational analysis of hexaphenylethane derivatives with heavier tetrels comprising the central bond. In stark contrast to parent hexaphenylethane, the heavier tetrel derivatives can readily be prepared. In order to determine the origin of their apparent thermodynamic stability against dissociation as compared to the carbon case, we employed local energy decomposition analysis (LED) and symmetry-adapted perturbation theory (SAPT) at the DLPNO-CCSD(T)/def2-TZVP and sSAPT0/def2-TZVP levels of theory. We identified London dispersion (LD) interactions as the decisive factor for the molecular stability of heavier tetrel derivatives. This stability is made possible owing to the longer (than C−C) central bonds that move the phenyl groups out of the heavily repulsive regime so they can optimally benefit from LD interactions.     

Calculation of the vibration–rotational transition intensities of water molecules trapped in an argon matrix: stretching O–H vibrations spectral region

The frequencies and intensities of vibration–rotational transitions of water molecules in an argon matrix were calculated for temperatures of 6 and 30 K. The rigid asymmetric top approximation was used with available literature values of the effective rotational constants in the ground and excited vibrational states. The calculations were carried out by taking into account the existence of a non-equilibrium population distribution between the rotational levels of ortho- and para-water isomers. It was assumed that the temperature relaxation of the population of rotational levels is independent of the ortho- and para-isomers. Comparison of the results of the theoretical calculations with experimental literature data shows good agreement for the majority of the rotational structure lines for symmetric and antisymmetric stretching vibrations both in the frequency values and in the values of the relative intensities.