On the ordering in [(C2H5)4N]2CuCl4 crystal: an X-ray study and theoretical considerations

The crystal structure [(C₂H₅)₄N]₂CuCl₄ has been determined by X-ray diffraction at 243K. The room temperature phase (phase I) belongs to the space group P4₂/nm [1] whereas the low temperature phase (phase II) is orthorhombic and belongs to the space group Pnna. The phase transition at T_c=258K is of improper ferroelastic type and it is associated with the ordering of the CuCl₄ ^2? and a partial ordering of the [(C₂H₅)₄N]⁺ ions which are disordered in the high temperature tetragonal phase. At lower temperature, there occurs another instability which could correspond to a complete ordering in the crystal.     

Reaction field model with free volume for the NMR chemical shift of129Xe dissolved in organic solvents

The temperature dependence of the NMR chemical shift of¹²⁹Xe dissolved in liquid alkanes is examined in the context of the reaction field model. An essential feature of the theory is the inclusion of the temperature dependence of the density of thesolvent. The theory of free volume for liquids is incorporated into the reaction field model to account for this temperature dependence. Comparison of the theory with previously reported measurements indicates the sensitivity of the¹²⁹Xe chemical shift to the free volume of liquids. Incorporation of free volume improves the agreement between measurement and theory for branched alkane solvents, and resolves the origin of the 62 ppm intercept in the plot of reaction field as a function of¹²⁹Xe chemical shift for the n-alkanes.     

Exchange interactions of excitons localized at opposite interfaces in type-II GaAs/AlAs superlattices: Optically detected magnetic resonance and level anticrossing

Two types of excitons, localized at opposite interfaces and characterized by different magnitudes of the exchange interactions at the same radiation energies, are simultaneously in type-II GaAs/AlAs superlattices. It is shown that the additional long-wavelength luminescence line in superlattices grown with growth interruptions after the GaAs layers is due to the recombination of an exciton localized at an inverted interface in regions where the quantum-well width is increased by one monolayer. Pis’ma Zh. éksp. Teor. Fiz. 64, No. 10, 701–706 (25 November 1996)     

SrZrO3-based proton conducting materials with La additions

The behaviour of La-containing strontium zirconate based ceramics is revised. La additions contribute to improve the sinterability of these materials, but transport properties are also affected. Sr_1−xLa_xZrO_3+δ show some unusual changes in transport properties when samples are exposed to H₂-containing atmospheres and then reoxidized. Nevertheless, the transport properties of (Sr,La)(Zr,Y)O_3−δ, are still mainly dependent on Y additions, at least for cases when the fraction of Y exceeds the fraction of La. In addition, lanthanum causes significant changes in lattice parameters. A combination of conductivity measurements in different atmospheres, ion blocking experiments, and emf measurements has been used to demonstrate that electron hole conductivity increases with temperature, and the protonic contribution drops. The transport properties at temperatures lower than about 800 °C might be affected by structural changes. Paper presented at the 2nd Euroconference on Solid State Ionics, Funchal, Madeira, Portugal, Sept. 10–16, 1995     

Theoretical study of cyclization of 2′-hydroxychalcone

The isomerization mechanism of 2′(OH)chalcone (1) in flavanone (2) was studied. The calculations were performed with the semiempirical method AM1, using totally optimized molecular geometries. A 6-step mechanism including several equilibrium states was proposed. It was concluded that: (a) At the conformational equilibrium of 1 there could be 43.9% of s-cis conformer; (b) The acid dissociation of 1 trans-s-trans is considerable; (c) The E_E, ΔH_f and net charges show that the rotation of ring A of 1 and the formation of ring C of 2 occurs without greater impairments; (d) Although the keto structure is the most stable one, the enolate of 2 is present in the reaction medium; (e) The conversion of enol of 2 in the keto form would be the limiting step of the analyzed isomerization rate.