Quantum-chemical simulation of the solvation of protons in nonaqueous solutions

Calculations of the spatial and electronic structures of complexes of H⁺ with pyridine, dimethylaniline, diphenylamine, dimethyl sulfoxide, and propylene carbonate molecules have been carried out. The ion-molecule bonding energies have been determined, and an analysis of the wave functions of the complexes has been carried out. The calculations were carried out by the SCF-MO-LCAO method in the all-valence-electron MINDO/3 approximation. The model has been confirmed by independent conductometric measurements.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 21, No. 3, pp. 362–364, May–June, 1985.     

Electrochemical Characteristics of the Negative Electrode in Lithium-Ion Batteries: Effect of Structure and Surface Properties of the Carbon Material

Dependence of charge-discharge characteristics of the carbon electrode of a lithium-ion battery on crystallographic and macrostructural parameters of the carbon material and the on conditions of a preliminary treatment of this material are studied. The conclusion is drawn that, in order to obtain a carbon material that would be optimum for the negative electrodes of lithium-ion batteries, it is necessary to couple technological expedients of various types that would take into account the opposite, by the results, action of various factors (in the first place, dispersion of carbon and an increase in the temperature of its thermal treatment) on such electrochemical characteristics of electrodes as the rate of a charge-discharge process and value of its coulombic efficiency. Characteristics of carbon materials, obtained on the basis of domestic raw materials, which ensure efficient operation of such electrodes, are presented.     

Variation of the deformation properties and internal stresses during the heating of polyacrylonitrile fiber on the temperature interval 20–400°C

The thermomechanical and isometric heating methods have been used to study the deformation properties and internal stresses of oriented polyacrylonitrile fiber heated in air under a specified initial load on the temperature interval 20–400°C. The stress growth kinetics have been investigated. The effect of heat-treatment temperature on the isometric heating diagrams is considered.     

Electron interactions and infrared spectra of para isomers of X(CF3Y)C6H4 compounds

IR spectra are reported for, in which X represents various polar substituents and Y a bridge with multiple bonds. There is a linear relation between the frequency of the v^E _C-F(H) degenerate vibration and Taft's induction constant * for the radical attached to the CF₃ group. Frequency v^E _C-F is also correlated with the _n, which shows that the conjugated system can transmit the electron effect of X to the CF₃ group. Compounds are compared as regards this transmission, and some features of the frequencies of the multiple bonds are elucidated.See[6, 7] for brief details of the spectra of some of the compounds.