Quantum-chemical analysis of the disproportionation of nitroxyl and peroxyl radicals in oxidizing organic compounds

The enthalpy change of disproportionation reaction of nitroxyl and peroxyl radicals was calculated by the DFT B3LYP/cc-pVDZ method. The regeneration of the corresponding hydroxylamine during the oxidation of unsaturated compounds inhibited by nitroxyl radicals is shown to be associated with the disproportionation of the nitroxyl and peroxyl radicals.     

Quantitative analysis of physical factors that determine the behavior of activity coefficients of electrolytes

The development of theoretical ideas on the cause and the mechanism of the change of activity coefficients is the main aim of the investigation. The model describing the interaction of hydrated ions in electrolytes is proposed. In the model the electrostatic forces between ions and change of the energy of the hydrate shell in the process of ion convergence determine ions distribution in solution. The significant factor is the dependence of dielectric permittivity on the concentration of the electrolyte and on the distance to ion. The statistical approach developed allows one to calculate the influence of principal physical factors and, on this basis, to explain the nature of curves describing the activity coefficients. The results of simulation have been tested on a large number of experimental data.     

Boron chelate complexes: X-ray and UV photoelectron spectra and electronic structure

Published data on the electronic structure of boron chelates are summarized for the first time. Ultraviolet photoelectron spectra of vapors, X-ray photoelectron spectra of molecular crystals, and results of modeling within the framework of the density functional theory are analyzed. Data on the effect of substituents on the electronic structure of complexes are systematized.     

Target synthesis of bioactive thioglycolurils,based on QSAR predictions

Target synthesis of substituted thioglycolurils possessing sedative activity predicted by preliminary 3D-QSAR simulation of bioactive structures has been carried out.     

Effect of Magneto-Pulse Processing on the Microstructure and Magnetic Behavior of Amorphous Electrotechnical Steel

The effect of magneto-pulse processing on the microstructure and magnetic behavior of amorphous electrotechnical steel is studied. It is found that the directed ordering of Fe atoms helps to increase specific magnetization of saturation and the coefficient of the squareness of the hysteresis loop, and is related to ordering of the spin system.     

Spectral-Luminescent Properties of Yb3+ in SOCl2–GaCl3

Optics and Spectroscopy - The absorption and luminescence spectra and the excited state lifetime of Yb3+ in SOCl2–GaCl3–Yb3+ solutions are measured. Information on the Stark splitting...