V.Z. Balikoev
Novosibirsk State Academy of Architecture and Fine Arts, Novosibirsk
Keywords: duality of remuneration, feeding, allowance, emolument, salaries, conservatism
Subsection: SOCIETY AND ECONOMY: PROBLEMS OF DEVELOPMENT
The article analyzes historical, national and economic features of forming of relatively non-market system of remuneration of labour in Russia. Its duality, that was formed in Middle Ages and virtually has not been changed for more than 800 years, is noted. By virtue of mimicry it adopted to each new economic system. The dual system of remuneration of labour in Russia objectively formed the dual system of pension coverage of Russian citizens: one for the military-bureaucratic machine of the state, the other - for other working population. The article considers the change in the current system of remuneration of labour and pension system as a key condition for growth and sustained development of Russia.
Yu.B. Mindlin1, E.P. Kolpak2, Yu.E. Balykina2 1Moscow State Industrial University, Moscow 2Saint Petersburg State University, Saint Petersburg
Keywords: cluster, network interaction, competition and cooperation, metafirm
Subsection: SOCIETY AND ECONOMY: PROBLEMS OF DEVELOPMENT
The present paper contains an analysis of main problems of implementation of clusters as tools of regional development in Russian Federation. These problems include lack of understanding of the nature of clusters at the regional level of administration, lack of tools of cluster management and refusal to take into account weaknesses of clusters. The paper contains a description of possible solutions of these problems. An analysis of cluster advantages for companies and for the region is given.
A.V. Amelchenko
Saint Petersburg State University of Economics, Saint Petersburg
Keywords: management, harmonization, general goal, long-term sufficient level of profitability of assets, economic value added, high correlation ratio, statistical significance
Subsection: SOCIETY AND ECONOMY: PROBLEMS OF DEVELOPMENT
The article defines and formulates main issues in forming a general goal of an industrial enterprise which is a key factor of harmonization of management. It is demonstrated that long -term sufficient level of profitability of assets can act as such goal. Comparison analysis was carried out on the basis of vast statistical material including correlation between this goal and economic value added.
A.Ya. Bass1, E.A. Razomasova2 1Novosibirsk State University of Economics and Management, Novosibirsk 2Siberian University of Consumer Cooperatives, Novosibirsk
Keywords: criterion, estimation, index, service, microzonation, complementarity
Subsection: SOCIETY AND ECONOMY: PROBLEMS OF DEVELOPMENT
The article presents the mechanism of forming of performance measures of consumer services sector development in a big city. Logical basis for forming of such measures is suggested. Estimated figure should be compared with numerical criterion of endogenous or exogenous nature. Three types of complementarity estimations of consumer services sector of a big city are developed. Criterion scale of suggested measures is introduced. It is demonstrated that profit maximum in the considered sector complies with the best measure value of integral complementarity. Calculation of complementarity index for Novosibirsk is presented. It can be seen as a landmark in elaboration of development strategies, microzonation and targeted support of small business.
A.V. Koritskiy
Novosibirsk State University of Architecture and Civil Engineering, Novosibirsk
Keywords: human capital, foreign investment, externalities of human capital, knowledge flow
Subsection: SOCIETY AND ECONOMY: PROBLEMS OF DEVELOPMENT
Factors affecting volume of foreign investment in Russian regions are considered. Significant impact of accumulated human capital in regions on volume of foreign investment in the economy of Russian regions is revealed by virtue of dimensional regression analysis.
T.V. Sumskaya
Institute of Economics and Industrial Engineering of the Siberian Branch of the RAS, Novosibirsk
Keywords: legislation on local government, the financial basis of local self-government, revenues and expenditures of local budgets, local government reform
Subsection: SOCIETY AND ECONOMY: PROBLEMS OF DEVELOPMENT
The main federal laws that have a significant impact on the activities of local self-government in the Russian Federation were analyzed. The author notes, that the law continues to ignore many of the pressing problems of the local self-government in Russia, including fiscal autonomy of local authorities; mechanism for financial support of local budgets, financing costs transferred to the local level by federal and regional legislation; separation of ownership (municipal and regional); municipal bankruptcy procedure. The problems arising in the implementation of local government reform were identified.
R.I. Shumyatskiy
Siberian Institute of Management, Novosibirsk
Keywords: state civil service, competitiveness of state service, development of economy, spending units, effective expenditure of budgetary funds
Subsection: SOCIETY AND ECONOMY: PROBLEMS OF DEVELOPMENT
Structure and principles of state service are described, population dynamics of state bodies staff is presented. Some aspects of noncompetitiveness of state civil service affecting Russian economy are considered. Introduction of declaration of property and assets of state staff is proved, taxation rules for expenses that don’t comply with revenue of state staff are defined. Possible reasons of ineffective expenditure of budgetary funds are revealed.
V.P. Kozlov
Siberian State Industrial University, Novokuznetsk
Keywords: inherent risk, risk of means of control, risk management, accounting policy, analysis, audited body, audit evidence, professional judgment of auditor
Subsection: FINANCE, ACCOUNTING AND ANALYSIS
The article stated issues of management of inherent risk of audited body. The article is devoted to description of possibility of use of accounting policy analysis for audit risk management. The influence of accounting policy monitoring at pre-planned stage and in the process of risk verification of significant misstatements of accounting is shown. An example of practical implementation of the suggested approach is given.
M.V. Korotich
Baikal National University of Economics and Law, Irkutsk
Keywords: small city, local budget, level of financial stability, vitality of small city
Subsection: FINANCE, ACCOUNTING AND ANALYSIS
Financial stability as a great potential of vitality of small cities of Siberian Federal district is considered. The notion of financial stability of municipal formation is given. Estimation procedure for financial stability of small cities on the basis of the integral index (financial stability index) is suggested. Gradation of small cities by level of financial stability as a result of calculation of financial stability index is presented with a view to definition of effective development strategy of small cities network as well as mechanism of its implementation, which will make it possible to strengthen spatial continuity of Siberia in a whole.
A.M. Konopkin
Ulyanovsk State Pedagogical University named after I.N.Ulyanov, Ulyanovsk
Keywords: pseudoscience, interpretation, hypothesis, scientific criteria of scientific character, systemacy, astrology, biorhythms theory
The paper focuses on the structure of pseudoscience as a deviant interpretation of data which has specific cognitive features; those are an indefinite field of application, a limited evidence base, self-inconsistency, etc. The author discusses differences and similarities of pseudoscience and hypothesis as forms of knowledge. Also, he analyzes the systemacy property of scientific knowledge which is that theories and hypotheses support each other while isolation from recognized theories is to be treated as a sign of pseudoscience. Then, he argues the possibility to identify the validity of «here-and-now» hypotheses in a mature science and incorrectness of attempts to analyze pseudoscience as «research programs» (I. Lakatos). In the context of the proposed approach to definition of pseudoscience, he considers some mixed examples, such as cosmologic and psychological theories.
The article deals with explication of the conception of truth of Godelian sentence in the proof of the first Godel's incompleteness theorem. The author considers several views on establishment of truth of Godelian sentence. He shows that different approaches to the problem proposed by mathematicians and philosophers correspond to Carnap’s dichotomy of the external and the internal.
The paper presents a possible solution of the Frege–Geach problem by means of the model of ascriptive legal language. It shows that modification of modus ponens and use of ascriptive sentences as statements and inferences lead to solution of the Frege-Geach problem. Also, it disproves some Peter Geach’s critical arguments against Herbert Hart’s semantic conception.
The paper analyzes approaches to solution of the problem of semantic content of the conception of information within the semantic theory of information, the latter includes semantic-pragmatical, logical–semantic and semiotic conceptions. It shows that the semantic-pragmatical approach bases on assessment of the semantic aspect of information solely through its pragmatical component and the concept "contents of information" is coordinated with the concept "information value". Also, the paper considers the modal, probabilistic, and systemic approaches within the theories of "weak" and "strong" semantic information (TWSI and TSSI by L.Floridi) and gives critical remarks on basic positions of "the theory of strong semantic information".
D.A. Balalykin, A.P. Shcheglov, N.P. Shok
I.M. Sechenov First Moscow State Medical University, Moscow
Keywords: history of medicine, history of science, Galen, Hippocrates, natural philosophy, natural science
The paper analyzes the famous work «Quod optimus medicus sit idem philosophus» («On that the best physician is also a philosopher»). The authors translated the original text to let using it by Russian-language scientists within the complex study of medicine of 1st–2nd centuries C.E. in the context of the history of natural science. At present, the study of natural philosophy prerequisites of the appearance of Galen’s anatomic-physiological system closely connected with knowledge in medicine is one of the most promising scientific areas in the history of medicine.
I.I. Litovka
Institute of philosophy and law SB RAS, Novosibirsk
Keywords: cosmogony, mythology, natural philosophy, Mesopotamia, Egypt, Greece, rational content
The paper deals with the search and study of rational bases in the content of ancient cosmogonical myths of Mesopotamia, Egypt and Greece in order to retrace interconnection of conceptions of the origin of the world and changes in them in comparison with views of first ancient natural philosophers (presocratics). The analysis is carried out by means of semantic unification of basic [key] concepts in the spirit of more rational Greek philosophy of nature. It makes possible to reveal the substantial structure of knowledge, as well as to find out and compare signs of transcultural evolution of the ancient cosmogonies.
The paper studies changes in Russian psychiatry which occurred from 1975 to 2010. An effort is made to analyze how scientific paradigms changed when Soviet psychiatry transited through the "hard times" in this science to its current state. The results of the analysis show that there are no cardinal changes in paradigms. Just the part of studies carried out by physiological methods as compared with those carried out by psychological ones diminished. Also, the rate of works on schizophrenia decreased.
The paper presents an analytical review of main reports delivered at the Anniversary Interdisciplinary Symposium devoted to the 150th anniversary since the first publication of «Reflexes of the Brain» by I.M. Sechenov in «Meditsinskiy Vestnik» on November, 23 (December, 6 stilo novo), 1863. This work made a cardinal turn in methodology of neuroscience. For the first time in the last 150 years the Symposium was hold at the historical place, i.e. at the Department of Normal Physiology of the I.M. Sechenov First Moscow State Medical University (P.K. Anokhin Institute of Normal Physiology,). The editorial board of the journal «Neurocomputers: Design and Applications» and the «Radio Engineering Publishing House» took part in its arrangement.
S.B. Bondarenko
Russian State University of Trade and Economics, Kursk
Keywords: science, philosophy, methodology, logic, picture of the world, globalization, ecology, ethics
The paper presents the review of discussions on science at the World Congress of Philosophy in Athens, Greece, 2013. Five themes are covered: features of modern science, methodology of science, scientific picture of the world, the role of science in the modern society, ethics of science.
D. M. Makarov, G. I. Egorov
Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia dmm@isc-ras.ru
Keywords: water-alcohol mixtures, Kirkwood-Buff integrals, local composition, excess pressurе
Kirkwood-Buff integrals are calculated from the thermodynamic data for binary mixtures of water with methanol, ethanol, 1-propanol, and 2-propanol at a temperature of 298.15 K in the pressure range from atmospheric to 100 MPa. The values of local compositions Δnij are calculated which characterize the excess (or deficit) of molecules i around the central molecule j. It is found that the pressure affects destructively the homoassociation in all mixtures studied. In a series MeOH < EtOH < 2-PrOH < 1-PrOH an excess of molecules around the similar type molecules increases in the local environment and the pressure effect on the local composition is enhanced.
G. V. Yukhnevich, E. G. Tarakanova
Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, Russia
Keywords: binary liquid system, IR spectroscopy, hydrogen bond, heteroassociates, hydrogen fluoride, diethyl ketone
Data on the relationship between the molecules involved in various heteroassociates (HAs) and «free» molecules in the HF-Et2CO binary liquid system (BLS) are obtained by two independent methods: experimental and computational. The first method is applicable in the 0:1-6:1 molar range provided that the IR spectrum of the solvent molecule contains a band whose frequency and intensity can be measured when this molecule passes from the «free state» to the composition of all Has present in BLS. The second method is based on taking into account the material balance between the «free» molecules and molecules involved in various HAs of the solvent and HF. This method requires the knowledge of stoichiometric ratios of molecules in HAs and concentrations at which they appear in the solution. It is shown that in HF-Et2CO BLS, starting from the molar fraction of HF of ~0.25, the majority of molecules is involved in the composition of the complexes, and at the molar fraction of HF of ~0.50-0.92 already 90-100% of molecules of the solution form HAs.
a:2:{s:4:"TEXT";s:60:"A. M. Zaichikov1, M. A. Krest’yaninov2";s:4:"TYPE";s:4:"html";} 1Ivanovo State University of Chemistry and Technology, Ivanovo, Russia 2Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia
Keywords: internal pressure, structural-thermodynamic characteristics, intermolecular interactions, binary solutions
Thermodynamic characteristics of mixtures of aprotic amides with water and organic solvents with hydrogen bond networks are calculated. Within a model approach the specific and non-specific components of the total energy of the intermolecular interaction are determined, based on which the corresponding contributions to the enthalpies of component mixing are calculated. It is found that negative enthalpies of mixing in the mixtures under study are due to non-specific interactions rather than heterocomponent specific ones. It is shown that the difference in the structural-thermodynamic characteristics of aqueous and nonaqueous mixtures of aprotic amides is mainly caused by packing features of solutions and the behavior of hydrogen bond networks of water and organic solvents.
N. V. Kuratieva1,2, S. P. Khranenko1, S. A. Gromilov1,2
a:2:{s:4:"TEXT";s:263:"1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia 2Novosibirsk State University, Scientific and Educational Complex «Nanosystems and Advanced Materials», Novosibirsk, Russia";s:4:"TYPE";s:4:"html";}
Keywords: decatungstate, cobalt, complex salt, crystal chemistry, single crystal X-ray diffraction study
By single crystal X-ray diffraction the crystal structure of the complex salt [Co(NH3)5Cl]2(W10O32)×4H2O is determined and the IR spectrum is interpreted. The crystal chemical analysis of the structure of complex cations and decatungstate anions and their packing in the structure is performed.
B. V. Bukvetskii1, I. V. Svistunova2, N. A. Gelfand2 1Institute of Chemistry, Far Eastern Branch, Russian Academy of Sciences, Vladivostok, Russia 2Far Eastern Federal University, Vladivostok, Russia
Keywords: β-diketonates of boron difluoride, binuclear complexes, disulfides, crystal structure
The molecular and crystal structure of binuclear boron difluoride acetylacetonate, in which two boron chelate moieties are linked by a disulfide group, is determined. It is found that in the crystalline state, the chelate moieties are non-equivalent. The differences identified stem from the fact that molecules crystallize in pairs: two chelate ring (one from each molecule of the pair) are linked with each other by the stacking interaction. The other chelate rings of the pair do not participate in intermolecular interactions.
E. V. Peresypkina1, A. V. Virovets1, S. A. Adonin1, P. A. Abramov1,2, A. V. Rogachev1, P. L. Sinkevich1,2, V. S. Korenev1,2, M. N. Sokolov1,2 1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia 2Novosibirsk State University, Novosibirsk, Russia
Keywords: polyoxometallates, paratungstate B, mixed salts, crystal structure
Novel mixed salts of the paratungstate anion Na2(NH4)8[H2W12O42]×12H2O (1) and Na7.5K2.5[H2W12O42]×22.2H2O (2) are obtained by slow concentration of tungstate solutions and characterized by single crystal X-ray diffraction.
S. P. Khranenko1, N. V. Kuratieva1,2, P. E. Plyusnin1,2, S. A. Gromilov1,2 1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia 2Novosibirsk State University, Novosibirsk, Russia
Keywords: palladium, ethylenediamine, complex compounds, single crystal X-ray diffraction study, crystal chemistry, thermal properties
The crystal structure of two modifications of [PdEn(NO2)2] is determined by single crystal X-ray diffraction. The geometric characteristics of the complexes and the motifs of their mutual arrangement in the structures are compared. The thermal properties in different gaseous atmospheres are studied.
S. P. Khranenko1, N. V. Kuratieva1,2, S. A. Gromilov1,2 1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia 2Novosibirsk State University, Novosibirsk, Russia
Keywords: palladium, copper, platinum, ethylenediamine, double complex salt, single crystal X-ray diffraction study, crystal chemistry
By single crystal X-ray diffraction the structures of [CuEn2][Pt(NO2)4] and [PdEn2][Pt(NO2)4] are determined. In the structures, the main structural moieties are identified. It is shown that the structure of [PdEn2][Pt(NO2)4] can be considered as quasi-one-dimensional: in the Y axis direction, the stacks of alternating complex cations and anions locate.
a:2:{s:4:"TEXT";s:168:"A. N. Makhinya1,2, M. A. Il’in1,2, I. A. Baidina1, P. E. Plyusnin1,2, N. I. Alferova1, D. P. Pishchur1";s:4:"TYPE";s:4:"html";} 1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia 2Novosibirsk State University, Novosibirsk, Russia
Keywords: ruthenium, nitroso complexes, amino complexes, sulfato complexes, synthesis, single crystal X-ray diffraction analysis, thermal analysis
In treatment of trans-[Ru(NO)(NH3)4(OH)]Cl2 with concentrated sulfuric acid on heating trans-[Ru(NO)(NH3)4(SO4)](HSO4)×H2O (I) is obtained with a yield close to quantitative. In the interaction of the saturated solution of I with a saturated NaNO3 solution a trans -[Ru(NO)(NH3)4(SO4)]NO3×H2O (II) precipitate forms whose structure is determined by single crystal XRD: space group Р212121, a = 6.8406(3) Å, b = 12.6581(5) Å, c = 13.3291(5) Å. A monodentately coordinated sulfate ion is in the trans-position to the nitroso group. Compound II is characterized by IR spectroscopy, powder XRD, and diffuse reflectance spectroscopy. The process of its thermolysis is studied; by differential scanning calorimetry the thermal effect of the dehydration reaction occurring on heating to 120°C (ΔH = 58.9 ± 1.5 kJ/mol) is estimated. The final product of the thermolysis of II is a mixture of Ru and RuO2.
a:2:{s:4:"TEXT";s:227:"Yu. A. Bryleva1, L. A. Glinskaya1, I. V. Korol’kov1, A. S. Bogomyakov2, M. I. Rakhmanova1, D. Yu. Naumov1, T. E. Kokina1,3, S. V. Larionov1";s:4:"TYPE";s:4:"html";}
a:2:{s:4:"TEXT";s:316:"1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia 2Institute «International Tomography Center,» Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia 3Novosibirsk State University, Novosibirsk, Russia";s:4:"TYPE";s:4:"html";}
Keywords: lanthanides, pyrrolidinedithiocarbamate, Phen, mixed-ligand complex, structure, magnetic properties, photoluminescence
It is found that diffraction patterns of complexes I–V of the composition [Ln(Phen)(C4H8NCS2)3] (Ln = Sm, Eu, Tb, Dy, and Tm respectively) are similar. Single crystals of [Dy(Phen)(C4H8NCS2)3]·3CH2Cl2 (VI) obtained are. According to the X-ray crystallographic data, in the structure of VI the unit cell contains two crystallographically independent molecules of the [Dy(Phen)(C4H8NCS2)3] complex and six CH2Cl2 molecules. The N2S6 coordination polyhedron of the Dy atom is a distorted square antiprism. In the range of 2–300 K the magnetic properties of complexes I–V are studied. It is found that complex III passes to the magnetically ordered state; the spontaneous magnetization at 2 K is 24 600 G·cm3/mol. At 300 K compounds I–IV exhibit photoluminescence in the visible spectral range. It is found that the photoluminescence intensity of complex I is several times higher than the photoluminescence intensity of complexes II–IV.
S. M. Aldoshin1, Z. G. Aliev1, T. K. Goncharov1, Yu. M. Milyokhin2, N. I. Shishov2, A. A. Astratyev3, D. V. Dashko3, A. A. Vasilyeva3, A. I. Stepanov3
a:2:{s:4:"TEXT";s:295:"1Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Russia 2Federal Center for Dual-Use Technologies «Soyuz», Novosibirsk, Russia 3Special Construction-Technological Bureau «Tekhnolog», Saint Petersburg, Russia";s:4:"TYPE";s:4:"html";}
Keywords: 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane, polycyclic nitroamine, azepine, oxadiazole, 7Н-tris-1,2,5-oxadiazolo[3,4-b:3',4'-d:3»,4»-f] azepine, single crystal X-ray diffraction study, crystal and molecular structure
The crystal structure of the bimolecular crystal of CL–20 with new promising highly energetic compound 7Н– tris–1,2,5–oxadiazolo[3,4–b:3',4'–d:3»,4»–f] azepine is obtained and studied.
S.-S. Qian1, H.-H. Li2, Y.-N. Li2, Z.-L. You2, H.-L. Zhu1 1Shandong University of Technology, ZiBo 255049, P. R. China 2Liaoning Normal University, Dalian 116029, P. R. China
Keywords: molybdenum complex, hydrazone ligand, crystal structure, X-ray diffraction
A reaction of [MoO2(acac)2] (where acac = acetylacetonate) with two hydrazone ligands in methanol yields two mononuclear molybdenum(VI) oxo complexes with the general formula [MoO2L(CH3OH)], where L = L1=(4-nitrophenoxy)acetic acid [1-(5-chloro-2-hydroxyphenyl)methylidene]hydrazide (H 2L1) and L = L2=4-dimethylaminobenzoic acid [1-(2-hydroxy-3-methoxyphenyl)methylidene]hydrazide (H2L2). The crystal and molecular structures of the complexes are determined by the single crystal X-ray diffraction method. All of the investigated compounds are further characterized by the elemental analysis, FT-IR spectra, and thermogravimetric analyses. Single crystal X-ray structural studies indicate that hydrazone ligands coordinate to MoO2 cores through enolate oxygen, phenolate oxygen, and azomethine nitrogen atoms. The Mo atoms in both complexes are in octahedral coordination.
YYCl3×6H2O reacts with 1,10-phenanthroline (phen) to yield a complex of 1:2 yttrium:ligand stoichiometry. The yttrium(III) complex is characterized by the elemental analysis, UV-Vis, IR as well as the X-ray diffraction analysis. The crystal of [Y(phen)2Cl(H2O)3]Cl2×H2O obtained from a methanol solution crystallizes in the triclinic system, space group P2, Z = 2, a = 10.3236(4) Å, b = 10.4566(4) Å, c = 12.5270(5) Å, α = 97.354(2)°, β = 108.740(2)°, γ = 93.458(2)°, Rint = 0.046. The Y(III) ion is eight-coordinated by four nitrogen, three oxygen atoms and one chlorine atom.
J. Soleimannejad1, S. Sheshmani2, M. Solimannejad3, E. Nazarnia4, F. Hosseinabadi4 1University of Tehran, Tehran, Iran 2Islamic Azad University, Shahr-e Rey Branch, Tehran, Iran 3Arak University, Arak, Iran 4University of Ilam, Ilam, Iran
Keywords: gallium(III), pyridine-2,6-dicarboxylic acid, 2,9-dimethyl-1,10-phenanthroline, 4,4'-bipyridine, X-ray structure determination, DFT, supramolecular chemistry
Subsection: SUPRAMOLECULAR AND NANODIMENSIONAL SYSTEMS
Two complexes of gallium(III) with adduct ion pair compounds containing pyridine-2,6-dicarboxylic acid and two different Lewis bases are synthesized. The chemical formulae are (dmpH)[Ga(pydc)2]×2H2O, (1) and (bpyH2)1/2(pydcH2)1/2[Ga(pydc)2]×4H2O, (2) where pydc, dmp, and bpy are pyridine-2,6-dicarboxylate, 2,9-dimethyl-1,10-phenanthroline, and 4,4'-bipyridine respectively. The two crystal structures illustrate that the GaIII ion is six-coordinated by two pyridine-2,6-dicarboxylates. Hydrogen bonds as well as other noncovalent interactions such as ion-pairing, C-O⋯π, C-H⋯π, and π⋯π stacking play an important role in the formation of supramolecular systems. Particular attention is given to the molecular geometries and NMR properties of the complexes from the computational point of view. The electronic properties of the complexes are analysed using the parameters derived from the atoms in molecules (AIM) and natural bond orbital (NBO) methodologies at the B3LYP/6-311++G(2d,2p) computational level.
V. P. Korolev, O. A. Antonova, N. L. Smirnova
Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia
Keywords: калориметрия, энтальпийные и теплоемкостные характеристики, этиленгликоль, глицерин, метанол, L-пролин, 2-пропанол, мочевина, calorimetry, enthalpic and heat capacity characteristics, ethylene glycol, glycerin, methanol, L-proline, 2-propanol, urea
The enthalpies of dissolution of imino acid L–proline in aqueous solutions of methanol, 2–propanol, ethylene glycol, glycerin, and urea are measured by the calorimetric method at 313.15 K. Enthalpic parameters of the interaction of L–proline with nonaqueous components are calculated and compared with the data at 298.15 K. It is found that the sign of the heat capacity parameter of the pair and ternary interactions depends on whether the nonaqueous solvent component is a destroyer or stabilizer of the water structure. Partial molar heat capacities of proline in mixed solvents are obtained by the integral dissolution heat method. Temperature changes in the reduced enthalpy and entropy of the proline solution are determined at an increase in the temperature from 298 K to 313 K. It is shown that there is entropy-enthalpy compensation at temperature changes in the characteristics during dissolution.
Yu. V. Mironov1, O. A. Efremova2, V. E. Fedorov1,3 1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia 2Aston University, Birmingham, W Midland, UK 3Novosibirsk State University, Novosibirsk, Russia
Keywords: octahedral cluster, rhenium, chalcocyanide complex, synthesis, crystal structure
The reaction of Cs4[Re6Te8(CN)6]×2H2O with Cu(en)2Cl2 in water affords crystals of a cluster complex [{Cu(H2O)(en)2}{Cu(en)2}Re6Te8(CN)6]×3H2O. The structure of the compound is determined by single crystal X-ray diffraction (a = 10.8082(4) Å, b = 16.5404(6) Å, c = 24.6480(7) Å, β = 92.696(1)°, V = 4401.5(3) Å3, Z = 4, space group P21/n, R1 = 0.0331, wR2 (all data) = 0.0652). In the complex, cluster [Re6Te8(CN)6]4–anions are linked by Cu2+ cations into zigzag chains through cyanide bridges. The coordination environment of the copper cations is complemented by ethylenediamine molecules. Each of the cluster anions is additionally coordinated by a terminal fragment {Cu(H2O)(en)2}.
Relativistic time-dependent density functional (TDDFT) calculations including spin-orbit interactions via the zero order regular approximation (ZORA) and solvent effects are carried out on the [Re6–xOsxSe8Cl6](4–x )– (x = 0–3) cluster. These calculations indicate that the lowest energy electronic transitions of the MMCT and LMCT type are similar to those observed in strongly luminescent 24–electron hexanuclear rhenium chalcogenide clusters [Re6Se8Cl6]4–. Thus our calculations predict that [Re6–xOsxSe8Cl6](4–x)– (x = 0–3) clusters could be luminescent.
a:2:{s:4:"TEXT";s:110:"Yu. I. Slyvka1, N. T. Pokhodylo1, E. A. Goreshnik2, M. G. Mys’kiv1";s:4:"TYPE";s:4:"html";} 1Franko Lviv National University, Lviv, Ukrainian y_slyvka@franko.lviv.ua 2Jožef Stefan Institute, Ljubljana, Slovenia
Keywords: silver(I), p complex, tetrazolee, crystal structure
By the AgClO4 interaction with 1allyl-5-(2-Pyridyl)-1H-tetrazolee (1 aPyt) in a methanol solution, an [Ag2(1 aPyt)2](ClO4)2 π-complex is obtained, which is studied using single crystal X-ray diffraction.
a:2:{s:4:"TEXT";s:173:"M. G. Voronkov1, È. A. Zel’bst2, V. S. Fundamensky3, V. V. Gurzhiy3, Yu. I. Bolgova1, O. M. Trofimova1";s:4:"TYPE";s:4:"html";} 1Favorsky Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, Irkutsk, Russia 2East Siberian State Academy of Education, Irkutsk, Russia 3Saint-Petersburg State Institute of Technology, Saint-Petersburg, Russia
Keywords: 1-(3-ammoniopropyl)silatrane chloride, molecular structure, single crystal X-ray diffraction study
By single crystal X-ray diffraction the crystal and molecular structure of 1-(3-ammoniopropyl)silatrane chloride (I) is determined. One of three cations in the asymmetric unit of the crystal of I differs from the other two by the length of the coordination N ® Si bond. The opposite electronic effects in two geometrically similar cations are transferred inductively through a three-carbon chain.
S.-L. Dai, Z.-P. Cheng, R.-K. Huang, Q.-Y. Guan, Y.-J. Liang, W.-Q. Huang, J.-R. Zhou, C.-L. Ni
South China Agricultural University, Guangzhou, P. R. China
Keywords: tetra(isothiocyanate)cobalt(II) anion, substituted benzyl triphenylphosphinium, crystal structure, magnetic properties
A new hybrid material [BiF4BrBzTPP]2[Co(NCS)4] (1) (BiF4BrBzTPP+ = 2,6-bisfluoro-4-bromobenzyltriphenylphosphinium, NCS– = isothiocyanate) is synthesized and characterized by elemental analyses, IR, UV spectra, ESI–MS, molar conductivity, single crystal X-ray diffraction and magnetic susceptibility measurements. Compound 1 crystallizes in the monoclinic space group C2/ c with a = 15.272(2) Å, b = 24.779(3) Å, c = 14.482(2) Å, β = 101.037(2), V = 5378.9(12) Å3, Z = 4. The compound comprises two cations and one anion which exhibits a distorted tetrahedral coordination geometry. The short F⋯F, C⋯Br and N⋯Br interactions and C–H⋯S hydrogen bonds consolidate the stacking of the molecules. Magnetic susceptibility measurements in the temperature range 2–300 K show that 1 exhibits weak antiferromagnetic coupling behavior.
S.-S. Qian1, X. Wang2, Z.-L. You2, H.-L. Zhu1 1Shandong University of Technology, ZiBo, P. R. China 2Liaoning Normal University, Dalian, P. R. China
Keywords: Schiff base, iron complex, dimeric complex, crystal structure, thermal stability
A new μ1,1–OMe–bridged dimeric iron(III) complex, [Fe2L 2(μ1,1–OMe)2(NCS)2], where L is the deprotonated form of 2-[(2-ethylaminoethylimino)methyl]-5-methoxyphenol, has been prepared and structural characterized by elemental analysis, IR spectrum, and single crystal X-ray crystallography. The complex crystallizes in the monoclinic space group P21/c, with unit cell dimensions a = 10.156(1) Å, b = 11.972(1) Å, c = 14.256(2) Å, β = 102.643(3)°, V = 1691.3(3) Å3, Z = 2, R1 = 0.0394, and wR2 = 0.0922. Each Fe atom in the complex is in an octahedral coordination. The Fe⋯Fe distance is 3.102(1) Å. The thermal stability of the complex was studied.
S.B. Miao1,2, B.M. Ji2, L. Zhou1 1Northwest A&F University, Yangling, P. R. China 2Luoyang Normal University, Luoyang, P. R. China
Keywords: 1-(diphenylmethylene)-2-(thiazolo[4,5-b]pyridin-2-yl)hydrazine, synthesis, crystal structure, N-H…N hydrogen bond
The 1-(diphenylmethylene)-2-(thiazolo[4,5-b]pyridin-2-yl)hydrazine compound (IV) is synthesized based on 3-amion-2-chloropyridine precursor and characterized by single crystal X-ray diffraction. The structural analysis reveals that compound IV belongs to the monoclinic system, space group P21/c, a = 11.869(5) Å, b = 13.155(6) Å, c = 10.970(5) Å, β = 102.431(5)°, V = 1672.6(12) Å3, Z = 4. In the crystal structure, the molecular species are linked by intermolecular N-H…N hydrogen bonds into one-dimensional chains.
