Quantum-Chemical Model of the Minimal Cluster in Xenotime

Russian Journal of General Chemistry - A quantum-chemical model of the minimal cluster in xenotime has been proposed taking into account the ionic-crystal medium potential. The [YO8]5–...     

Quantum chemical study of α-diazocarbonyl bullvalene derivatives and related heterocyclic compounds

According to the results of PBE0/cc-pVTZ quantum chemical calculations, the equilibrium mixture of α-diazocarbonyl bullvalene derivatives (C₁₀H₈N₂O) contains an impurity of the corresponding bullvaleno-[1,2,3]oxadiazoles. The carbonyl group in the major tautomer is conjugated with the three-membered ring. The concentration of other tautomers in the equilibrium mixture of two bullvaleno[1,2,3]selenadiazoles is negligible.     

Encapsulation of diagnostic dyes in the polysaccharide matrix modified by carbon nanotubes

The effect of carbon nanotubes (CNTs) on the morphology and properties of alginate hydrogel was studied. The addition of CNTs leads to a change in the structural characteristics of the hydrogel, which is expressed in a decrease in the pore size and gaining a more uniformity by the internal structure. To study the encapsulating properties of the designed compositions, a set of dyes was used that are traditionally applied for testing the drug release rate. It was found that the CNTs do not affect the efficiency of inclusion and the release rate of the anionic and neutral dyes. The change in the kinetics of cationic dye release is caused by the reinforcing effect of the CNTs on the alginate hydrogel and a change in its morphological characteristics.

     

Quantum chemical study of tautomerism of bullvalene, bullvalenol, and the corresponding ketone

Using the quantum chemical method PBE0/cc-pVTZ, we determined structural parameters and dipole moments of bullvalene (tricyclo[3.3.2.0^4.6]deca-2,7,9-triene), 1-, 2-, 3-, and 4-hydroxytricyclo[3.3.2.0^4.6]-deca-2,7,9-trienes, and isomeric 2- and 3-ketones transforming into each other through the keto-enol tautomerism and Cope rearrangement with the triatomic ring migration. The dominant tautomer is 3-ketone containing a triatomic ring conjugated with the carbonyl group.     

Optical and structural properties of fullerene films doped with cadmium telluride

Composite thin-film structures based on C₆₀/CdTe were prepared by discrete vacuum evaporation in a quasi-closed volume and by vacuum evaporation from a Knudsen cell. The synthesized fullerene samples contained cadmium telluride with a content ranging from 1 to 50 wt %. The morphology and composition of the films were controlled using scanning electron microscopy and energy-dispersive X-ray analysis. The optimum geometry, the total energy, and the spectrum of excited states of the fullerene-cadmium telluride molecular complex were calculated by quantum-chemical methods. The spectral dependences of the photo-luminescence, Raman scattering, extinction coefficient, and refractive index were measured for different compositions. It was found that, in contrast to the spectra of pure fullerene, the luminescence and absorption spectra of the fullerene doped with cadmium telluride exhibit an additional peak in the wavelength range of 600–620 nm. These data were interpreted as the existence of dipole-allowed transitions in the spectrum of excited singlet states of the fullerene due to the interaction with cadmium telluride. The composite films had an increased resistance to degradation under the action of oxygen and water vapor.     

Low-temperature variation of magnetic order in a nonmagnetic n-Ge:As semiconductor in the vicinity of the metal-insulator phase transition

The phenomenon of the low-temperature transition from antiferro- to ferromagnetic ordering of impurity spins in a nonmagnetic compensated n-Ge:As semiconductor near the metal-insulator phase transformation has been experimentally observed. The effect is manifested by rather sharp changes in the spin density and g-factor in the electron spin resonance spectra. As the relative content of a compensating impurity (gallium) is reduced below 0.7, the transition temperature begins to decrease and, at a degree of compensation below 0.3, drops below the studied temperature range (i.e., below 2 K).     

Properties of calcium fluoride-filled cross-linked plasticized polyurethane

Thermal and physicomechanical properties of plasticized polyurethane based on oligo(butadiene)diol prepolymer and oligoethertriol were examined as influenced by microdispersed calcium fluoride. Introduction of this filler substantially improved the physicomechanical properties of the polyurethane compositions.     

Characteristics of magnetism in nanoporous carbon with palladium clusters

The magnetic properties of samples of nanoporous carbon with palladium clusters prepared from polycrystalline SiC have been studied over a wide range of temperatures. The specific magnetic moment rapidly decreases with increasing temperature. The obtained experimental magnetization curves have a nonlinear character but do not reach saturation even in a field of 10 kOe. Being constructed as functions of H/T, they lie on a universal curve, which suggests superparamagnetism of the system. The experimental curves have a hysteresis. The coercive force, first, decreases with increasing temperature and, then (in the range of 5–20 K), increases, thus forming a notch singularity. On the contrary, the residual magnetization rapidly decreases with increasing temperature. A conclusion on the prevailing contribution of superparamagnetic clusters to the magnetic subsystem is made.     

Structure and properties of segmented polyurethane-ureas with dissimilar soft blocks

Structure and properties of segmented polyurethane-ureas with mixed nonpolar and polar soft segments were studied. Advantages of elastomers based on mixtures of oligobutadiene and oligoether diisocyanates in providing high strength properties combined with frost resistance are demonstrated.