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The article deals with the problems encountered in the system of rural local self-government during the municipal administration reform. Using the example of two rural districts in Altai Krai and Tomsk Oblast, we analyze the effects resulting from the so-called optimized allocation of power and finance between among levels of government. On the basis of budget statistics, we reveal significant differences in revenue and expenditure budgeting between agricultural and resource regions. The article examines the declared priorities and the actual experiences of local authorities, as well as some urgent problems that cannot be solved within the current system. We present evaluations of the implications of the reform made by various members of rural communities. The conclusion is that the link between rural budgeting and economic performance in regions is breaking down. Rural self-government is increasingly becoming detached from the functions related to organizing the economic and social life of the village.

Under the dynamism of external environment and global crisis developments in Russia and the world, the intra-company management of industrial enterprises is becoming substantially more challenging. This situation arises from the fact that currently there are virtually no reasonable methods of risk management at the enterprise level. This paper presents an original conceptual approach to the planning of the stable operation of an enterprise under risk and uncertainty in the external and internal environment. Key strategic indicators are achieved by tactical planning, which helps define the magnitude estimations for the creation of stochastic reserves upon key indicators (through the implementation of additional innovations) that address economic and other risks associated with business activities. Operations management is organized as an iterative, rolling process (reducing production risks) carried out as a single task along with tactical management. The system uses optimization models for the planning of enterprise activities and operations management.

A theoretical description of the relaxation kinetics of photoexcited states in chains of exchange clusters is developed in the mean-field approximation. It is found that in contrast to the analog of this phenomenon in the light-induced electron spin-state trapping (LIESST) effect well known for the conventional spin crossover compounds of Fe(II), the relaxation kinetics in chains of exchange clusters can be self-decelerating due to the different relaxation rates of two types of photoexcited states in the chain. The proposed theoretical approach qualitatively explains the experimentally observed difference in relaxation kinetics at different initial excitation intensities of the system during photoexcitation of breathing crystal compounds.

A model of Li₂MgZn X ₂ half-Heusler compounds with the chalcopyrite structure is considered. The electronic structure is studied from first principles, showing that Li₂MgZn X ₂ are direct-gap crystals, except for pseudo-direct-gap Li₂MgZnP₂, with a band gap of 2.7 eV, 2.2 eV, 3.3 eV, and 2.5 eV for X = N, P, As, and Sb, respectively. The band structure and chemical bonding in the model crystals are found to be similar to those in LiMg X and LiZn X half-Heusler crystals. Total electron density and deformation electron density distributions are obtained. It is found that Mg- X and Zn- X ionic-covalent bonds are stronger than Li- X ionic bonds in Li₂MgZn X ₂ crystals, which allows Li atoms to move in the space between Mg X ₄ and Zn X ₄ cation tetrahedra.

The electronic structure and lattice parameters of several quasi-one-dimensional compounds - known VS₄, NbCl₄, and NbS₃ and hypothetical NbS₄ and VS₃ - are obtained using density functional theory. Comparative analysis of chemical bonding and charge distribution in all these compounds reveals the possible origin of the structural instability of NbS₄ and VS₃.

Density functional theory was used to study pressure-induced phase transitions of zircon to monazite in doped yttrium orthophosphate, Y_{1- х} La _х PO₄, for х = 0, 0.0625, 0.125. The pressures of the phase transition, the elastic moduli and the universal elastic anisotropy index were calculated. It was shown that with increasing lanthanum concentration in Y_{1- x} La _x PO₄, the transition pressure increases. According to the Birch-Murnaghan equation of state, this effect is associated with a decrease in the critical volume. The increased stability of the doped zircon phase compared to YPO₄ is attributed to the more significant increase in the anisotropy and distortions of REO₈ polyhedra and RE-O-P chains found for the optimized structures at critical volumes.

Novel transition metal complexes with the repaglinide ligand [2-ethoxy-4-[N-[1-(2piperidinophenyl)- 3-methyl-1-1butyl] aminocarbonylmethyl]benzoic acid] (HL) are prepared from chloride salts of manganese(II), iron(III), copper(II), and zinc(II) ions in water-alcoholic media. The mononuclear and non-electrolyte [M(L)₂(H₂O)₂]× n H₂O (M = Mn²⁺, n = 2, M = Cu²⁺, n = 5 and M = Zn²⁺, n = 1) and [M(L)₂(H₂O)(OH)]×H₂O (M = Fe³⁺) complexes are obtained with the metal:ligand ratio of 1:2 and the L-deprotonated form of repaglinide. They are characterized using the elemental and molar conductance. The infrared, ¹H and ¹³C NMR spectra show the coordination mode of the metal ions to the repaglinide ligand. Magnetic susceptibility measurements and electronic spectra confirm the octahedral geometry around the metal center. The experimental values of FT-IR, ¹H, NMR, and electronic spectra are compared with theoretical data obtained by the density functional theory (DFT) using the B3LYP method with the LANL2DZ basis set. Analytical and spectral results suggest that the HL ligand is coordinated to the metal ions via two oxygen atoms of the ethoxy and carboxyl groups. The structural parameters of the optimized geometries of the ligand and the studied complexes are evaluated by theoretical calculations. The order of complexation energies for the obtained structures is as follows: Fe(III) complex < Cu(II) complex < Zn(II) complex < Mn(II) complex. The redox behavior of repaglinide and metal complexes are studied by cyclic voltammetry revealing irreversible redox processes. The presence of repaglinide in the complexes shifts the reduction potentials of the metal ions towards more negative values.

A new molecular structural characterization (MSC) method called the molecular vertex eigenvalue correlative index (MVECI) is constructed and used to describe the structures of 122 alkylbenzene compounds. Through multiple linear regression (MLR) and stepwise multiple regression (SMR), a quantitative structure-retention relationship (QSRR) model with correlation coefficient ( R ) of 0.995 is obtained. Through partial least-square regression (PLS), another QSRR model with correlation coefficient ( R ) of 0.991 is obtained. The estimation stability and prediction ability of the two models are strictly analyzed by both internal and external validations. For the internal validation, the cross-validation (CV) correlation coefficients ( R _CV) of the two models are 0.993 and 0.988. For the external validation, the correlation coefficients ( R _test) of the two models are 0.996 and 0.995, respectively. The results show that the stability and predictability of the models are good, and the molecular vertex eigenvalue correlative index can successfully describe the structures of alkylbenzene compounds.

The molecular structures, conformational stabilities, and infrared vibrational wavenumbers of 2-thiophenecarboxaldehyde and 3-thiophenecarboxaldehyde are computed using Becke-3-Lee-Yang-Parr (B3LYP) with the 6-311++G** basis set. From the computations, cis -2-thiophenecarboxaldehyde is found to be more stable than the transfer conformer with an energy difference of 1.22 kcal/mol, while trans -3-thiophenecarboxaldehyde is found to be more stable than the cis conformer by 0.89 kcal/mol. The computed dipole moments, structural parameters, relative stabilities of the conformers and infrared vibrational wavenumbers of the two molecules coherently support the experimental data in the literature. The normal vibrational wavenumbers are characterized in terms of the potential energy distribution using the VEDA4 program. The effect of solvents on the conformational stability of the molecules in nine different solvents is investigated using the polarizable continuum model.

The title compound is synthesized from the precursors 1,2-diaminobenzene and 2,2¢-bipyridine-4,4¢-dicarboxylic acid (dcbpy) and characterized using ESI-Mass, ¹H NMR, FT-IR and single crystal X-ray analysis. We are the first to report the crystal structure of the 4,4¢-bis(benzimidazolyl)-2,2¢-bipyridine (bimbpy) ligand. The photophysical properties of the compound in dimethyl sulfoxide and in the aqueous medium are studied. The interaction studies of bimbpy with bovine serum albumin (BSA) were performed with the fluorescence technique and it strongly binds with BSA.