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Region: Economics and Sociology

2010 year, number 2

5521.
Regional monitoring as an informational and managerial base for regional policy and strategic planning

Seliverstov, V. Ye
Keywords: monitoring, region, informational systems, indicators, diagnostics, strategic planning, regional policy
Pages: 3-40

Abstract >>
The paper analyses the methodological issues of building regional monitoring systems (to monitor regional situations and problems) as well as the best practices of such informational and monitoring systems. The paper also considers the approaches appropriate to formimg a socio-economic block of the Monitoring System of the Socio-Economic and Environmental Situation Center for the Siberian Federal District



5522.
World crisis: origin, consequences and responses

Mundell, R
Keywords: crisis, finance, governmental policy, international currency, monetary power, exchange rate
Pages: 41-50

Abstract >>
The author describes the world monetary system, the causes of the crisis in this sphere, political measures to manage the crisis, and methods to increase market demand. The paper analyses the approaches to forming an international currency such as a regionalization method and dominant currency one.



5523.
Financial crisis: causes and consequences

Phelps, E
Keywords: economic recession, financial crisis, housing market, employment, banks, credit, demand, capital
Pages: 51-53

Abstract >>
In the author's opinion, the origin of the economic recession taking place in most countries resides in the house price crashes happened in the USA's and UK's housing markets. The financial crisis has been caused by many factors, which are analysed here. Some ways of how to manage the crisis are presented too.



5524.
Crisis as the consequence of operation of world financial institutions

Lipin, A. S
Keywords: financial crisis, derivatives, global liquidity, currency system, risk
Pages: 54-70

Abstract >>
The author considers the world crisis as the natural consequence of the structure of the world financial system, and concludes that the prime cause of the crisis resides not in the lack of financial management but in its low quality as well as in principal impossibility to assess properly any cover on risk. The structure of the world currency system and global disbalances, as the author sees, are interdependent.



5525.
Efficiency of the governmental anti-recessionary measures in Germany

Baranova, K, G. Ferber
Keywords: Germany, crisis, economy, banks, employment, programs, effectiveness, management
Pages: 71-90

Abstract >>
The paper analyses the German financial crisis and priorities of the crisis responses undertaken by German government; assesses how effective the anti-recessionary measures undertaken by both central and lands' governments are, and shows the economy management improvements made in Germany in the post-crisis time.



5526.
Federate relations in the period of economic turbulence

Klistorin, V. I
Keywords: federation, unitary state, crisis, stability, institutions of federalism, competitiveness of countries
Pages: 91-104

Abstract >>
The paper analyses the impact of institutions of federalism on the economic development in the crisis, and the effectiveness of anti-recessionary programs. We put forward the hypothesis that federations proved to be less sensitive to the negative impacts of a crisis. The fact that in Russia, the crisis had much more negative impacts than in other countries, could be explained by the nature of Russian institutional system and, especially, by deterioration of Russian institutions of federalism.



5527.
Impact of the crisis on innovations in Russia: theory and reality

Untura, G. A
Keywords: knowledge economy, innovations, crisis, technological structure, finances, scenarios, development
Pages: 107-128

Abstract >>
The paper analyses the innovation processes in Russia, and how the crisis affects them. We conclude that our policy responses to the crisis should imply the governmental support for factors of the innovation processes, which could be considered as one of the ways in practice to control and mitigate the crisis.



5528.
Differences in consequences of the crisis across regions

Yershov, YU. A
Keywords: economy, scenarios, forecast, region, differentiation, crisis
Pages: 129-153

Abstract >>
The paper presents the results of the comparative analysis of the socio-economic situation in Russian federal districts, and calculations of a long-term forecast. The author gives his opinion about the ways of how to improve the forecasting quantitative variables concerning development of the national economy and different regions in order to make such variables more reliable.



5529.
Dynamics of bank deposits in the crisis

Kolesnikova, YE. N
Keywords: bank, deposits, physical persons, financial crisis, depositors panic
Pages: 154-167

Abstract >>
The paper analyses how the individuals' deposits influences the resources of Russian banks. We show that the depositors panic in the crisis has a serious effect on stability of both bank and national bank system. We show the tendencies how the volume and structure of individuals' deposits change; how to avoid the rash of withdrawals by individual depositors; and how the resources of Russian banks shrank because of such withdrawals happened in the period of the crisis. We also present our assessment of how the resources of Russian banks reduced because of the rash of withdrawals in the crisis



5530.
Diversifying the transit pipeline routes in Kazakhstan

Yegorov, O. I, O.A. Chigarkina
Keywords: oil-and-gas pipelines, hydrocarbon resources, effectiveness, oil-and-gas fields
Pages: 168-179

Abstract >>
Further involvement of Kazakhstan in world oil-and-gas markets is based on a steady growth of production and significant potential of these resources in the Republic. However, their export is limited by capacities of existing major pipelines. The paper proposes the variants of pipeline routes providing better export conditions; and assesses the economic effectiveness and consequences of these variants.



5531.
Social impacts of the economic recession 2008-2009: results of foreign studies

Bogomolova, T. Yu
Keywords: economic recession, USA, social impact of the crisis, economic behaviour of the population, social attitudes
Pages: 180-202

Abstract >>
The paper analyses how the economic behavior, expectations, social attitudes and consumer preferences of the American people changed over the period of the crisis. We show that there is no age group which could avoid the stroke of the crisis, but the configuration and scope of problems affected the people as well as their reaction did depend on their age. High competition between the age and gender groups is still observed on labour markets; moreover, the crisis intensified it. Economic difficulties have a strong impact on the American peoples' life expectations and solidarity. Nevertheless, the firm belief that people's diligence and energy may ensure their moving forward in spite of any unfavorable economic conditions remains among the American people, and makes them feel mobilized for action.



5532.
New housing model as an anti-recessionary measure

Bessonova, O. E
Keywords: housing model, planned distributive economy, social and public mortgage, anti-recessionary mechanisms, management companies
Pages: 203-222

Abstract >>
Most experts explain a drastic change in Russian housing policy, implying a higher role of government bodies, by the world financial crisis. This change took place first and foremost, as we prove here, due to the fact that the buying power of groups with unmet housing needs had exhausted. The crisis just precipitated and intensified the transition to a new housing model by the government, which we consider - in the context of the theory of a planned distributive economy - as a natural phenomenon. The paper also describes some anti-recessionary housing programs as well as the key problems which the housing and utilities infrastructure faces.



5533.
Health risks and how to measure them

Soboleva, S. V, N.YE. Smirnova, O.V. Chudaeva
Keywords: population health, Siberia, risks, morbidity, mortality, reproductive health, life expectancy, health indicators
Pages: 223-241

Abstract >>
The public health is considered as an important qualitative characteristic of the population and its resource as well as an integral indicator of communities' welfare. The paper analyses the key factors of morbidity, mortality and risks affected the population of different demographic groups in the Siberian Federal District. To measure such risks, we developed the indicators, and estimated their values, which we consider normal and advisable to be reached if we want to neutralize or mitigate any negative impacts on public health.



5534.
Anti-recessionary model for economy administration

Bayzakov, S. B
Keywords: economy, management, theory of general equilibrium, monetarist model, Keynesian approaches
Pages: 242-261

Abstract >>
The paper considers the existing management models, i.e. what management tasks are set up, what instruments are used to perform analytical works, and how to assess whether results the of analytical works comply with development goals of the real economy. Key instrument of our study is a general equilibrium model which defines the output levels, employment, incomes, and prices. We suggest the Kantorovich-Koopmans's duality principle to be used to find the solution of optimal use of limited production resources.



5535.
Monitoring system as an instrument of operational decisions making

Alpysbaeva, S. N, ZH.K. Bopieva
Keywords: Kazakhstan, monitoring, economy, management, feedback, operative decision
Pages: 262-271

Abstract >>
The Informational System for Monitoring of National Socio-Economic Indicators operating in the Kazakhstan Republic is the first stage in building the Situational Center under the Ministry of Economy and Budget Planning of Kazakhstan. This System serves as a tool to assess operational parameters of the national economy and to predict future ones; to identify the sectors which are in critical state; and to make proper operational decisions via feedback regime



5536.
World financial crisis and Russian oil-and-gas complex

Korzhubaev, A. G
Keywords: crisis, oil, gas, demand, prices, capitalization, investments, oil-and-gas production, geologic exploration
Pages: 272-281

Abstract >>
In the period of crisis, there was observed a short slowdown in implementation of the production and infrastructure projects by Russian oil-and-gas production complex. We show that there was no notable drop in investments made into the oil-and-gas production and transport while a critical reduction in financing the geologic explorations happened. The world oil and gas prices decreased in relation to their peak values, but remain at the level exceeding the values of the last decades, and show tendency to grow.



5537.
Structural reform of the rail transportation as an institutional project: analysis of strategic aspects

Kibalov, YE. B, A.A. Kin
Keywords: institutional project, rail transportation, reform, assessment, efficiency, uncertainty
Pages: 282-304

Abstract >>
The paper analyses a large-scale institutional project of the Russian Federation - a structural reform in the railway sector. We describe the specifics of the methodology applied to the assessment of efficiency of the project characterized by high risks and dependant on multi-aspects externalities. We also show negative and positive results of the reform, what failures are observed and why they happened; and make recommendations on how, at least, to mitigate the consequences of such failures, if we will fail to eliminate them completely.



5538.
Anti-recessionary recipes for electric power industry

Chirikhin, S. N
Keywords: electrical energy industry, governmental policy, investment «hunger», sectoral reform, crisis, own energy production, renewable resources
Pages: 305-319

Abstract >>
The paper shows that, because of negative impacts of the crisis and the reform taking place in the electrical energy industry, there is a necessity to transform the governmental policy concerning the management in this industry. One of the ways to such transformation, as we suppose, is to provide governmental support for building the small and autonomous enterprises producing electric power. First and foremost, the transformation should be done at the regional levels.



5539.
Structural and managerial transformations of companies in the crisis

Solomennikova, YE. A
Keywords: crisis, enterprises, business, transformations, governmental support, mergers and acquisitions, finance
Pages: 320-329

Abstract >>
In 2009 the crisis considerably limited the number of new enterprises being built, and increased the number of those become bankrupt. The paper analyses the present state of industrial enterprises, and tendencies of their development. We also show what managerial changes happened in the context of the crisis.



5540.
China anti-recessionary measures concerning the small and medium Enterprises

XIUTING. Zou
Keywords: China, province, county, small and medium enterprises, crisis, credit, funds, support
Pages: 330-334

Abstract >>
In China provinces, the small and medium enterprises are predominant among all enterprises. Using the data of sociological and statistical researches, we analyze the problems which the small and medium enterprises faced during the world crisis. We show what anti-recessionary arrangements were undertaken by the central government, and how effective they were.



2010 year, number 3

5541.
EFFECT OF HYDROGEN BRIDGE GEOMETRY ON THE VIBRATIONAL SPECTRA OF WATER: THREE-PARAMETER POTENTIAL OF H BOND

Y. Y. Efimov
Keywords: liquid water, continuum model, hydrogen bond, fluctuation theory, geometry, potential, vibrational spectra
Pages: 501-508

Abstract >>
The ability of water molecules to form a three-dimensional network of hydrogen bonds basically determines both the intrinsic structure and unique properties of this liquid and also a character of interactions with other molecules. However, the dependence of the H bond energy on the geometry of its hydrogen bridge, namely on the RO…O length and non-linearity, is unknown, i.e. the deviations of O-H group directions and the lone pair forming this bond from optimum ones (angles ϕ = H-O…O and χ = -O…O correspondingly). Even in computer simulation methods, the contribution of H bonds to the total interaction potential is not separated; that does not allow one to define unequivocally these bonds in a model and to analyze quantitatively the features of their networks. The purpose of this work is to fill in this gap by expressing the energy E through geometric parameters (R, ϕ, χ). The obtained solution quality is proved by an agreement between the distributions of OH vibrational frequencies (which are very sensitive to the H bond strength) calculated with its help and the shape of experimental spectra in a wide temperature range. Based on this, the distributions of H bond energies P(Е, T) and of their bend angles P(ϕ, T) and P(χ, T) are also calculated. It is shown that the main contribution to spectra is made by the shortest bonds with their lengths close to a minimum of the potential E(R). Thus, the low-frequency slope of a band corresponds to slightly bent H bonds, while the central part relates to also short but sufficiently nonlinear H bonds. LongH bonds are responsible for only well known high-frequency Walrafen's wing near 3620 cm-1. Moreover, these weak bonds are very strongly bent.



5542.
VOLUMETRIC PROPERTIES OF AQUEOUS SOLUTIONS OF AMINO ACIDS FROM THE SINGULAR TO CRITICAL TEMPERATURE

V. P. Korolev
Keywords: amino acids, aqueous solutions, volumetric properties
Pages: 509-517

Abstract >>
The partial volume of amino acids in aqueous solution is assumed to be zero for Т = 227 K (singular temperature) and Т = Тc (critical temperature). The literature data for (T) of ten amino acids at 278-328 K are reproduced by the two-parameter equation with a standard deviation of 0.06-0.16 cm3/mol. Only for asparagine and tryptophan the standard deviation exceeds 0.3 cm3/mol. In the case of glycine and alanine, the relation (T) in the high temperature range is obtained. is divided into contributions (/∂p)T and -T·(/∂p)T. Their dependence on the temperature and amino acid nature is discussed. Positive values of (/∂p)T characterize amino acids as water structure breakers; however, the differentiation of compounds by this feature is not successful. The behavior of amino acids in aqueous solutions is compared with the behavior of urea



5543.
CHEMICAL AND STRUCTURAL TRANSFORMATIONS IN MANGANESE ALUMINUM SPINEL OF THE COMPOSITION Mn1.5Al1.5O4 DURING HEATING AND COOLING IN AIR

O. A. Bulavchenko, S. V. Tsybulya, P. G. Tsyrul'nikov, T. N. Afonasenko, S. V. Cherepanova, E. Y. Gerasimov
Keywords: high temperature X-ray diffraction, manganese aluminum systems, phase transformations
Pages: 518-524

Abstract >>
Single phase cubic spinel of the composition Mn1.5Al1.5O4 is synthesized. Its crystal structure refinement shows that 0.4Mn+0.6Al are in the octahedral sites and 0.7Mn+0.3Al are in the tetrahedral sites. High temperature X-ray diffraction is used to analyze Mn1.5Al1.5O4 behavior during heating and cooling in air. In a temperature range of 600°C to 700°C, initial spinel splits into layers, and the sample represents a two-phase system: cubic spinel Mn0.4Al2.4O4 and a phase based on β-Mn3O4. Above 900°C the sample again turns into single phase cubic spinel. The role of oxidizing processes in the decomposition of Mn1.5Al1.5O4 caused by oxygenation and partial oxidation of Mn2+ to Mn3+ is shown. A scheme of structural transformations of manganese aluminum spinel during heating from room temperature and cooling from 950°C is proposed.



5544.
CRYSTAL CHEMICAL FEATURES OF DAVYNE FROM TULTUI LAZURITE DEPOSIT (BAIKAL REGION)

A. N. Sapozhnikov
Keywords: cancrinite group, davyne structure, anion complexes, sulfate and sulfide forms of sulfur
Pages: 525-531

Abstract >>
The study shows that in the structure of davyne from the Baikal region sulfur exists in two forms: sulfate and sulfide. The presence of  disulfide makes it possible to remove charge imbalance in the chemical formula that emerged mainly because all sulfur was presented in the mineral only in the sulfate form. So far, sulfide sulfur has not been observed in the minerals of the davyne subgroup.



5545.
structure and luminescent properties of the cadmium(II) chloride complex with bis(benzotriazole-1-yl)methane

E. V. Lider, D. A. Piryazev, A. V. Virovets, L. G. Lavrenova, A. I. Smolentsev, E. M. Uskov, A. S. Potapov, A. I. Khlebnikov
Keywords: cadmium, bis(benzotriazole-1-yl)methane, complex, synthesis, crystal and molecular structure, luminescent properties
Pages: 532-536

Abstract >>
A procedure to synthesize a cadmium(II) chloride complex with bis(benzotriazole-1-yl)methane (L) of the composition [Cd2L(H2O)(C2H5OH)Cl4]n·1.5nH2O is developed. The compound was studied by single crystal and powder X-ray diffraction. According to the single crystal X-ray data, the complex has a ribbon-polymer structure determined by bidentate bridging type coordination of L to cadmium(II) atoms by N(3) and N(3′) atoms. Tetramers of cadmium(II) atoms bonded by four bridging μ2- and two μ3-coordinated Cl atoms can be distinguished in the structure. The coordination polyhedron of cadmium(II) atoms is a distorted octahedron. The luminescent properties of L and dehydrated initial complex of the composition [Cd2L(H2O)(C2H5OH)Cl4]n are analyzed. It is shown that L has photoluminescence with λmax = 477 nm in the blue spectral region, and the complex has photoluminescence in the yellow-orange range with λmax = 577 nm at 300 K and λexc = 365 nm.



5546.
CRYSTAL STRUCTURE AND PHOTOLUMINESCENCE OF THE OPTICALLY ACTIVE COMPLEX [ZnL1Cl2], WHERE L1 = PYRAZOLYLQUINOLINE - A DERIVATIVE OF MONOTERPENOID (+)-3-CARENE

S. V. Larionov, Z. A. Savel'eva, R. F. Klevtsova, L. A. Glinskaya, E. M. Uskov, S. A. Popov, A. V. Tkachev
Keywords: synthesis, complex Zn(II), crystal and molecular structure, terpenoids, chirality, photoluminescence
Pages: 537-543

Abstract >>
The optically active complex [ZnL1Cl2] (I), where L1 = pyrazolylquinoline (a derivative of monoterpenoid (+)-3-carene) is obtained. Single crystals of compound I are grown and its crystal structure is determined from X-ray diffraction data (Х8 АРЕХ diffractometer, МоKα radiation, 3031 Fhkl). The crystals of I are monoclinic; unit cell dimensions are: a = 8.4189(10) Å, b = 12.7194(11) Å, c = 9.7652(12) Å, β = 111.318(3)°, V = 974.14(19) Å3, Z = 2, dx = 1.499 g/cm3, space group P21. Complex I is composed of discrete mononuclear molecules. In coordination of Cl atoms and two N atoms of the bidentate cycling ligand L1, a distorted tetrahedral Cl2N2 polyhedron forms at zn. In the complex molecule, a fragment consisting of five-membered pyrazole and chelate rings, a five-membered carbocycle, and also two six-membered quinoline rings is almost planar. Solid complex I shows strong white photoluminescence at 300 K and λexc = 365 nm in the 400-700 nm range with λmax = 490 nm.



5547.
TWo CRYSTALLINE MODIFICATIONS OF [Au(dien)Cl](ReO4)2: SYNTHESIS, Structure, AND THERMAL PROPERTies

I. A. Baidina, E. V. Makotchenko, E. A. Shusharina, P. E. Plyusnin, A. I. Smolentsev, S. A. Gromilov
Keywords: gold, rhenium, complex, crystal chemistry, single crystal X-ray diffraction analysis, thermal analysis
Pages: 544-551

Abstract >>
Two crystalline modifications of a new [Au(dien)Cl](ReO4)2 complex are studied. The geometric characteristics of the [Au(dien)Cl]2+ complex cations are compared, and the way of additional coordination of gold atomоs is considered. The thermal properties of the compound are studied in the inert and reducing atmospheres, and for the first time the possibility of the formation of Au0.1Re0.9 solid solution based on the hcp lattice of Re is shown.



5548.
MOLECULAR STRUCTURE OF N-METHYLBIS (2-HYDROXYETHYL)AMMONIUM HEXAFLUOROSILICATE AT 100 AND 298 K

M. G. Voronkov, A. A. Korlyukov, V. S. Fundamenskii, É. A. Zel'bst, M. Y. Antipin
Keywords: molecular structure, hexafluorosilicates, ammonium cations, shortened intermolecular contacts, single crystal X-ray diffraction, quantum chemical calculations
Pages: 552-557

Abstract >>
Two polymorphic modifications of N-methylbis(2-hydroxyethyl)ammonium hexafluorosilicate (AHFS) crystallize in monoclinic symmetry. The independent part of the unit cell of the low temperature modification contains two cations and an anion. The cell volume is two times smaller in the high temperature modification, the [SiF6]2- anion being disordered. In both modifications of methylbis(2-hydroxyethyl)ammonium hexafluorosilicate (HOCH2CH2)2HN+[SiF6]2- , the [SiF6]2- anion and the (НОСН2СН2)2НN+СН3 cation are linked by F…H-O hydrogen bonds. The silicon atom polyhedron in the anion is a tetragonal bipyramid; the coordination polyhedron of the nitrogen atom in the cation is a tetrahedron



5549.
CRYSTAL STRUCTURE OF DL-SERINIUM TETRAFLUOROANTIMONATE(III)

A. A. Udovenko, R. L. Davidovich, L. A. Zemnukhova, E. V. Kovaleva, N. V. Makarenko
Keywords: serinium, fluoride antimony(III), crystal structure
Pages: 558-562

Abstract >>
For the first time the complex antimony(III) fluoride with a protonated cation of (C3H8NO3)SbF4 DL-serinium amino acid is synthesized and its crystal structure is studied. The structure of the new synthesized compound is compared to the structures of previously obtained and analyzed complexes of antimony(III) fluorides with glycinium and β-alaninium cations



5550.
CRYSTAL STRUCTURE OF BORon difluoride NAPHTHYLbutanedioNATE-1,3 (C10H7COCHCOCH3BF2). π-STACKING INTERACTION AND LUMINESCENCE

B. V. Bukvetskii, E. V. Fedorenko, A. G. Mirochnik, A. Y. Beloliptsev
Keywords: boron difluoride ?-diketonates, crystal structure, excimers, luminescence
Pages: 563-568

Abstract >>
The crystal structure and luminescent properties of boron difluoride 1-naphthyl-butandionate-1,3 (1) (C10H7COCHCOCH3BF2) are determined and analyzed. The molecules of compound 1 are packed in the crystal into infinite stacks due to π-stacking interactions. A feature of the structure of 1 is a fragment of four neighboring molecules, the π-systems of which participate in π…π interactions of different types: naphthyl…naphthyl (head-to-head) and naphthyl…chelate (head-to-tail). The data of time resolved luminescent spectroscopy and quantum chemical computations show that in crystals and concentrated solutions of 1, one excimer structure occurs corresponding to the head-to-tail overlap.



5551.
NEW MOLECULAR COMPLEXES OF TRIMERIC PERFLUORO-ORTHO-PHENYLENE MERCURY WITH HETEROCYCLIC COMPOUNDS

N. A. Semenov, I. Y. Bagryanskaya, A. V. Alekseev, Y. V. Gatilov, E. Lork, R. Mews, G.-V. Roeschentaler, A. V. Zibarev
Keywords: heterocyclic compounds, molecular complexes, polymercury-containing macrocycles (anti-crowns), powder X-ray diffraction, single crystal X-ray diffraction
Pages: 569-574

Abstract >>
Slow evaporation in air of the solution of trimeric perfluoro-ortho-phenylene mercury (1) and 2,1,3-benzothiadiazole (2) in THF affords a complex 1·22·H2O0.59 (3). A complex of 1 with di(tetrahydrofur-2-yl) ether (4; probably, a THF oxidation product) with a composition of 1·42 (5) is detected as a minor admixture to 3. The structure of complexes 3 and 5 is determined by single crystal XRD. In complex 3, a molecule of 1 participates in Hg…N and πF…H-C interactions with one molecule of 2 and in the πF…πH stacking interaction with another. Complex 5 is formed by Hg…O interactions with the participation of both heterocycles of a molecule of 4.



5552.
PACKING OF CHIRAL MOLECULES OF METAL TRIS-ACETYLACETONATES

P. A. Stabnikov, G. I. Zharkova, L. A. Komissarova, A. I. Smolentsev, S. V. Borisov
Keywords: chiral molecules, metal tris-acetylacetonates, low temperature thermochromism and phase transformations
Pages: 575-586

Abstract >>
The Cambridge Crystallographic Data Centre (CCDC) is searched to organize packings of metal tris-acetylacetonates М(aa)3 (about 70 structures over the last 50 years). In all structures, planes with a hexagonal molecular environment are found. Three types of the nearest hexagonal environment are revealed in these planes with allowance for the chirality of molecules. Different superposition of these planes produces five types of packing of metal tris-acetylacetonates: α, β, γ, δ, and η. Spectrally pure Al(aa)3, Cr(aa)3, Mn(aa)3, and Fe(aa)3 complexes are synthesized and their solid solutions are studied. The effect of impurities on crystallization is established. A temperature range of 210 K to 100 K, in which we have previously detected thermochromism of metal β-diketonates is distinguished. In the same range, a symmetry change was previously found for Al(aa)3 and Mn(aa)3, however, Cr(aa)3 symmetry did not change in this temperature range. The ratios of components in solid solutions, at which low temperature symmetry change is observed in the complexes, are found experimentally. The relation between thermochromism and the symmetry change is discussed



5553.
STRUCTURE OF GALLIUM(III) MONOFLUORIDE PHTHALOCYANINATE: A QUANTUM CHEMICAL STUDY

S. G. Semenov, M. E. Bedrina
Keywords: gallium(III) phthalocyaninate, fluoride bridges, all-ecl. heptamer, all-ecl. polymer, structure, B3LYP/6-31G
Pages: 587-589

Abstract >>
The B3LYP/6-31G quantum chemical method is used to calculate the structural parameters of [F(PcGaF)7]-, [(PcGaF)6PcGa]+ heptamers and the (PcGaF) polymer of gallium(III) monofluoride phthalocyaninate. The eclipsed (ecl.) configuration (D4h point symmetry group) corresponds to the energy minimum of the [FGa(Pc)FGa(Pc)F]- dimer. The calculated equilibrium bond lengths in the central unit of all-ecl. heptamer (GaN 1.988 Å; GaF 1.933 Å) are similar to the bond lengths in the all-ecl. polymer (GaN 1.988 Å and GaF 1.940 Å) and to the respective single crystal X-ray diffraction parameters.



5554.
conformational analysis of methylboronic acid and its acyclic esters

O. Y. Valiakhmetova, S. A. Bochkor, V. V. Kuznetsov
Keywords: methylboronic acid, boric ester, conformer, quantum chemical calculations, potential energy surfaces, internal rotation barrier
Pages: 590-592

Abstract >>
With the use of RHF/6-31G(d) and МР2/6-31G(d)//RHF/6-31G(d) semi-empirical (АМ1) and non-empirical quantum chemical approximations conformational isomerization of methylboronic acid and its methyl, isopropyl, tert-butyl, and phenyl esters is studied. With the exception of the tert-butyl analogue, the potential energy surface of molecules in these compounds, is shown to contain three minima that correspond to planar and near-planar conformers: cis-cis, trans-trans, and cis-trans, with the latter being the main one. The minima are separated by two conformational isomerization barriers corresponding to the orthogonal arrangement of one of the ОН(ОR) groups.



5555.
THEORETICAL STUDIES ON THE MECHANISM OF CHLORINATION REACTION OF TRICHLOROGERMYL ACRYLIC ACID

Y.Z. Fang, W.Y. Ma, J.H. Zhou, Y. Liu
Keywords: Germyl, crylic acid, density functional theory, potential energy calculations, transition state
Pages: 593-597

Abstract >>
The mechanism of the chlorination reaction of trichlorogermyl acrylic acid has been studied systematically using quantum chemistry methods. Geometries of reactants, transition states and products have been optimized at the B3LYP/6-311G(d,p) level. Vibrational frequencies, IR intensities and relative energies for various stationary points have been determined. The reaction pathways have been identified by intrinsic reaction coordinate (IRC) calculations. Theoretical analysis provides conclusive evidence that the process proceeds through two and three pathways for the first and second reaction steps, respectively.



5556.
CRYSTAL AND MOLECULAR STRUCTURE OF [RuNO(NO2)4OHCuPyn] HETEROMETALLIC COMPLEXES

G. A. Kostin, A. O. Borodin, N. V. Kuratieva
Keywords: copper, ruthenium, heterometallic complexes, nitroso complexes
Pages: 598-600

Abstract >>
Heterometallic complexes [RuNO(NO2)4OHCuPy2(H2O)] (I) and [RuNO(NO2)4OHСuPy3] (II) are described structurally for the first time. In complex I, the ruthenium anion is coordinated to the copper atom by the bridging OH group and two bridging nitro groups; in complex II, by the bridging OH group and one bridging nitro group. Dimers are formed in the crystal lattice of complex II due to the interaction of the copper atom and the nitro group of the ruthenium anion in trans position to the bridging NO2 group.



5557.
[Rh(NH3)5Cl]WO4 CRYSTAL STRUCTURE

S. P. Khranenko, E. A. Shusharina, A. I. Smolentsev, P. E. Plyusin, S. A. Gromilov
Keywords: tungsten, rhodium, complex salt, crystal chemistry, single crystal X-ray diffraction analysis, thermal analysis
Pages: 601-604

Abstract >>
At T 150 K the crystal structure of [Rh(NH3)5Cl]WO4 is studied: a = 11.2374(4) Å, b = 8.4857(3) Å, c = 10.5326(3) Å, V = 1004.36(6) Å3, space group Pnma, Z = 4, dx = 3.117 g/cm3. In the structure, complex ions are bound by N-H…O hydrogen bonds, with the shortest ones of 2.85-2.94 Å. Ionic packing is shown to be considered as rhombohedral with at ≈ 5.26 Å, αt ≈ 106°. Thermal properties of the salt are studied in the hydrogen atmosphere. The product of thermal decomposition at 750°C is a mixture of three solid solutions of RhxW1-x based on fcc, bcc, and hcp structures. All the obtained phases are nanocrystalline. The sizes of coherent scattering regions are 10-12 nm.



5558.
crystal structures of ruthenium(III) Cis and trans trifluoroacetylАcetonate

N. B. Morozova, N. V. Kuratieva, K. V. Zherikova, T. N. Cheremisina
Keywords: ruthenium(III), trifluoroacetylacetone, cis and trans, synthesis, single crystal X-ray diffraction analysis
Pages: 605-609

Abstract >>
Single crystal X-ray diffraction analysis is used to determine the structures of ruthenium(III) cis and trans trifluoroacetylacetonate at a temperature of 150 K. The crystallographic data for cis-C15H12F9O6Ru are: a = 8.6562(3) Å, b = 12.6941(3) Å, c = 17.8776(5) Å, β = 93.129(1)°, P21/n space group, V = 1961.51(10) Å3, Z = 4, dx = 1.897 g/cm3, R = 0.0565. For trans C15H12F9O6Ru they are: a = 13.4060(3) Å, b = 14.5946(3) Å, c = 20.1316(4) Å, Pcab space group, V = 3938.85(14) Å3, Z = 8, dx = 1.890 g/cm3, R = 0.0840. Both structures are molecular and built of neutral molecules; the metal atom coordinates six atoms of oxygen of three ligands of β-diketone. The Ru-O distances in cis Ru(tfac)3 lie between 1.99 Å and 2.03 Å; in trans Ru(tfac)3, 1.99 Å and 2.02 Å. The molecules in the crystal are bonded only by van der Waals interactions; in the structures of the cis and trans forms, the six shortest Ru…Ru distances lie within the limits of 7.601-8.656 Å and 7.326-7.714 Å respectively.



5559.
CRYSTAL AND MOLECULAR STRUCTURE OF THE [Nd2(H2O)8(C6F5COO)6]·2H2O COMPOUND

L. A. Glinskaya, T. G. Leonova, R. F. Klevtsova, S. V. Larionov
Keywords: neodymium (III), binuclear complex, crystal and molecular structure, pentafluorobenzoate ions
Pages: 610-615

Abstract >>
A compound with the composition Nd(C6F5COO)3·H2O (I) is prepared. Single crystals are grown, and their single crystal XRD analysis of the Nd2(H2O)8(C6F5COO)6]·2H2O (II) compound is performed. The crystals are triclinic: a = 7.693(2) Å, b = 9.394(2) Å, c = 18.203(4) Å, α = 81.91(3)°, β = 84.41(3)°, γ = 88.97(3)°, Z = 1, dx = 2.223 g/cm3. The structure is composed of symmetrical molecules of the binuclear [Nd2(H2O)8(C6F5COO)6] complex and crystallization water molecules. The С6F5COO ligands are monodentate and tridentate bridging- chelating, which results in a closure of two four-membered chelate cycles NdO2C and a four-membered metal cycle Nd2O2. The NdO9 polyhedron is a distorted one-capped tetragonal antiprism.



5560.
MOLECULAR STRUCTURE OF (4Z)-{[(1R,6S)-7,7- DIMETHYL-2-OXO-3-OXABICYCLO [4.1.0]HEPT-4-EN- 4-YL]METHYLENE}-2-PHENYL-1,3-OXAZOL-5(4Н)-ONE

V. G. Kasradze, E. V. Salimova, F. Z. Galin, O. S. Kukovinets, Z. A. Starikova, M. Y. Antipin
Keywords: oxazolone, formyl enol lactone derivative of ketocaronic acid, Erlenmeyer reaction, single crystal X-ray diffraction analysis
Pages: 616-619

Abstract >>
The (4Z)-{[(1R,6S)-7,7-dimethyl-2-oxo-3-oxabicyclo[4.1.0]hept-4-en-4-yl]methylene}-2-phenyl-1,3-oxazol-5(4Н)-one compound is synthesized and its molecular structure is determined.




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