Factors affecting the strengths of σ-hole electrostatic potentials

A σ-hole is a region of diminished electronic density on the extension of a covalent bond to an atom. This region often exhibits a positive electrostatic potential, which allows attractive noncovalent interactions with negative sites. In this study, we have systematically examined the dependence of σ-hole potentials upon (a) the atom having the σ-hole, and (b) the remainder of the molecule. We demonstrate that not only relative electron-attracting powers need to be considered, but also relative charge capacities (or polarizabilities), and that other factors can also have significant roles.     

One ligand capable of in situ reaction in a mixed-ligand system with two new different frameworks

The in situ ligand 2,3-pyrazinedicarboxylic acid (2,3-H₂pzdc) mixed with 1,1′-(1,4-butanediyl)bis(benzimidazole) (bbbi) is used to form two coordination polymers ([Cd(2,3-pzdc)(bbbi)] (1) and [Cd₂Cl₃(2-pzc)(bbbi)₂] (2)) under hydrothermal conditions. Complex 1 was obtained in the absence of in situ reaction and 2 was synthesized with 2,3-H₂pzdc in situ generating 2-pyrazinecarboxylate (2-pzc^?). The structural details reveal that 1 has a 3D framework with dia topology, and 2 is a 2D layer structure and develops a 3D supramolecular structure via strong π?π stacking interactions. The ligand effects were compared for the two frameworks. In addition, fluorescence properties and thermal stabilities of 1 and 2 in the solid were studied.     

Functional Fe–Pd nanomaterials synthesized by template-assisted methods

In this work, we highlight our recent progress in the synthesis and characterization of functional nanomaterials based on Fe–Pd ferromagnetic alloys by means of template-assisted deposition techniques employing highly ordered nanoporous alumina membranes, such as ordered arrays of nanowires and antidots thin films. Special attention is paid on their basic magnetic properties, such as coercivity, remanence and magnetic anisotropy, and their dependence on the microstructure and morphological parameters of the ordered arrays.     

Energy harvesting from a magnetic levitation system

Numerical and experimental studies of a magnetic levitation harvester are presented in the paper. The idea is based on the motion of permanent cylinder magnet in a coil exploited for energy harvesting. The novel model is based on a new definition of the coupling coefficient (inductive coefficient) which relates mechanical and an electrical components. The performed static and dynamics experimental tests show that this coefficient is a nonlinear function of the magnet position, and highly depends on the magnet coordinate in the coil, in such a way that the maximum energy is obtained in a coil ends. The comparison between classical – fixed value model – and novel nonlinear model of the inductive coefficient is presented for selected cases. The most essential differences are presented.     

Magnetic Anisotropy of Dichlorobis(η5‐cyclopentadienyl) Complexes of Vanadium,Niobium, and Tantalum

Abstract. The magnetic behavior of the mononuclear nd¹ systems MCp₂Cl₂ (M = V⁴⁺[3d¹], Nb⁴⁺[4d¹], Ta⁴⁺[5d¹], space group P2₁/c, pseudosymmetry of the molecules C_2v) deviates from pure single ion spin magnetism on account of ligand field effect (H_lf), spin‐orbit coupling (H_so), and intermolecular spin‐spin exchange interactions (H_ex). For both VCp₂Cl₂ and NbCp₂Cl₂ excellent adaptations to the measured susceptibility data were obtained (2 K ≤ T ≤ 300 K) on the basis of spectroscopic data (lf, so) and cooperative metal–metal interactions (ex) of antiferromagnetic nature [molecular field model (mf)]. For TaCp₂Cl₂ experimental term structure data are not available. Therefore, Jørgensen's spectroscopical series (g‐factor of the central ion) was applied to extrapolate the data set for TaCp₂Cl₂. H_lf, H_so, and H_ex (antiferromagnetic) increase in the order 3d¹ → 4d¹ → 5d¹ leading, with rising atomic number of the metals, to a distinct enhancement of the magnetic anisotropy. At 4 K the μ_eff components μ_eff,y (oriented perpendicular to the cg–M–cg plane; “cg” = center of gravity of the Cp ring), μ_eff,z (oriented along the twofold pseudoaxis), and μ_eff,x are 1.73, 1.69, 1.68 (V), 1.73, 1.62, 1.59 (Nb), and 1.71, 1.59, 1.49 (Ta). While μ_eff,y is independent of T, both μ_eff,z and μ_eff,x decrease with decreasing T.     

Synthesis,crystal structure,and magnetic properties of a new Fe(II) complex with reduced radical ligands

A new Fe(II) complex, [Fe(HIM2Py)₂(N(CN)₂)₂]?·?2H₂O (HIM2py?=?1-hydroxyl-2(2′-pyridyl)-4,4,5,5-tetramethyl-4,5-dihydro-1?H-imidazole), has been synthesized and characterized. The X-ray analysis reveals that HIM2py ligands are coordinated to iron as an unusual six-membered bidentate chelate with κ²N(py), O(HIM) mode. The variable-temperature magnetic susceptibility suggests that weak antiferromagnetic interactions exist in the complex.     

Application of Reynolds stress transport turbulence closure models to flows affected by Lorentz and buoyancy forces

The effect of magnetic field strength and orientation on two types of electromagnetically influenced turbulent flows was studied numerically under the Reynolds averaged Navier–Stokes (RANS) framework. Previous work (Wilson et al., 2014) used an electromagnetically extended linear eddy-viscosity model, whilst the current paper focuses on the performance of a more advanced Reynolds stress transport type model both with and without electromagnetic modifications proposed by Kenjereš et al. (2004). First, a fully-developed 2D channel flow is considered with a magnetic field imposed in either the wall-normal or streamwise direction. Both forms of the RSM gave good agreement with the DNS data for the wall-normal magnetic field across the range of Hartmann numbers with the additional electromagnetic terms providing a small, but noticeable, difference. For the streamwise magnetic field, where electromagnetic influence is only through the turbulence, the electromagnetically extended RSM performed well at moderate Hartmann numbers but returned laminar flow at the highest Hartmann number considered, contrary to the DNS. The RSM results were, however, significantly better than the previous eddy-viscosity model predictions. The second case is that of unsteady 3D Rayleigh–Bénard convection with a magnetic field imposed in either a horizontal or vertical direction. Results revealed that a significant reorganization of the flow structures is predicted to occur. For a vertically oriented magnetic field, the plume structures increase in number and become thinner and elongated along the magnetic field lines, leading to an increase in thermal mixing within the core in agreement with Hanjalić and Kenjereš (2000). With a horizontal magnetic field, the structures become two-dimensional and a striking realignment of the roll cells’ axes with the magnetic field lines occurs. The results demonstrate the capability of the Reynolds stress transport approach in modelling MHD flows that are relevant to industry and offer potential for those wishing to control levels of turbulence, heat transfer or concentration without recourse to mechanical means.     

The Determination of Lactate or Acetate in Intravenous Infusions and Haemodialys1S Solutions by 1H NMR Spectroscopy

A ¹H NMR spectroscopic determination for acetate and lactate in intravenous and haemodialysis solutions is reported. The methyl resonances of acetate and lactate were chosen for integration using N-methylurea and sodium acetate, respectively, as internal standards. The results obtained indicate that the quantitative measurements are reproducible. The method provides also a specific identification of the analytes.