In the article, there is considered a question, important for education, which concerns the conditions that contribute to involving the learners into notional interaction based on their understanding of the meanings of what is happening. There is substantiated the necessity of additional organization of the notional orientation of learners toward the situation which opens a possibility of the further understanding of not only the information but also the meaning of the texts, the relations of the opinions and generation of their own ones. According to the data obtained by the author, joint organization of the conditions of a pedagogical situation, verbalization by the learners of the significant themes and notions assist in realizing the above task. The author considers the diagnostic function of the metaphor to be the most appropriate method of fixation of the effectiveness of the notional interaction.
L. P. Zagorulko
Keywords: «language as whole» philosophy, integration of learning and life, modern informational technologies, combining traditional and innovative approaches
Pages: 238-245
I. V. Savenkova, S. V. Klyuev
Keywords: gender potential, gender identity, management of the institution of higher education organization
Pages: 245-249
The topical character of the theme is clear, because the large-scale socio-cultural and political transformations of the Russian society in the last decades have fostered changing the status and role positions of men and women. In the article, the authors analyze the career aspirations of women, and offer an innovative model of management of the institution of higher education organization with the use of gender potential. The authors emphasize that the men and women should have an equal right to independently choose their professional way and have an opportunity to participate in the sphere of management.
The gnoseological status of a gender metaphor is connected with the process of sense formation. Its place in the taxonomy of fundamental metaphors defines necessary characteristics for the explication of the integrity of principles of scientific knowledge development, such as creativity, mediation and agonic processes. The author undertakes an attempt to pose a problem of categorization of the world by the gender metaphors in the conditions of post-nonclassical science. It allows looking anew at the role of expressive language instruments in the process of scientific knowledge development.
S. L. Timofeyev
Keywords: probabilistic knowledge, the theory of cognition, representation, education, the principle of induction, deductive method, dialectics
Pages: 256-264
The concept of probabilistic knowledge, in spite of its active use in the contemporary science, is not used in the practice of education. In the article, there is undertaken an attempt to solve this problem and to show that the probabilistic knowledge is a consequence of the realization of the theory of knowledge as the theories of representation. An alternative (dialectical) theory of cognition in science gradually gathers force. Changes must begin from education; therefore the teachers and students should know, understand and correctly apply this knowledge in the practical professional activity.
In the article there is critically considered the conception of new, practical humanism of I. T. Frolov and the necessity of gradual practical humanization of socio-humanitarian disciplines which are studied in the higher education. Possible tendencies of their mutual relations and influences on public life are described.
The article is devoted to perception as a mental process of cognition of the content presented in the school biology textbooks. The textbook is a basic means of education at school, and perception is a basic means of cognition. The aim of the article is to consider the conditions of the development of perception as a stage of cognition in the organization of pupil's work with the textbooks. There is presented in the article an analysis of the modern biology textbooks, an explanation of unit's structure, a description of usage of the text and the additional texts from the textbooks. The author considers the peculiarities of pupils' perception and gives some recommendations to the teachers.
The article presents the results of analyzing the main aspects of functioning of the forms of historical conscience in the life activity of human society. There are uncovered the important peculiarities of the historical memory as a form of historical conscience, on one hand, and of scientific knowledge about the past, on the other hand. There is substantiated the necessity to direct the historical education towards the purposes of translating the structures of historical memory. Such an orientation is the main condition of realizing the upbringing and identification functions of historical education.
The author examines the influence of ideals and norms of post-nonclassical science on today's studying history at school. The paper presents the results of the author's investigation into senior pupils' ideas concerning scientific truth and conditions of its achievement in the course of historical research. The paper states that the transition to senior school age is marked by increasing number of students sharing the views of post-nonclassical science. The pupils are aware of this paradigm of scientific knowledge and its influence on historical knowledge, the research toolkit of the historians, their values and priorities.
A full potential FLAPW-GGA method is used for the first time to study the electronic structure of hexagonal solid solutions of tungsten carbonitrides WC1-xNx (0 ≤ x ≤ 0.5) and to calculate their equilibrium structural parameters, density, cohesion energy, and coefficients of low-temperature heat capacity and Pauli paramagnetic susceptibility. They are discussed in comparison with similar values for initial binary phases: WC and WN and also hypothetical solid solutions WB0.5C0.5 and WB0.5N0.5.
We consider the transformation process of one molecular subsystem into another (for example, structural isomer-isomer transformation) under the condition of a group of close levels in the first subsystem that have the energy on average coincident with the mean energy of the second subsystem (quasi-degeneration). It is shown that, similar to the previously discussed resonance between two levels of two subsystems, it is also possible in this case to compose an oscillating wave packet leading to a resonant transition from one subsystem to another. The calculation procedure is described that can be applied to atomic ensembles of any complexity with any number of quasi-resonant levels.
N. M. Vitkovskaya, V. B. Kobychev, E. Y. Larionova, I. L. Zaitseva, B. A. Trofimov
Keywords: alkali metals, hydroxides, cations, hydroxide ion, dimethyl sulfoxide, acetylene, coordination, solvation, ab initio calculations
Pages: 24-32
Within the ab initio approach and with the use of density functional theory the formation of solvation shells of nondissociated alkali metals hydroxides of the corresponding cations and the hydroxide ion in dimethyl sulfoxide (DMSO) is studied. Complexes in which the alkali metal environment contains the coordinated acetylene molecule along with solvent molecules are considered. The coordination number of the hydroxide ion in DMSO is shown to be 4. It is demonstrated that solvated cations of alkali metals cannot form π-complexes with the acetylene molecule, whereas the introduction of molecular acetylene into the solvation sphere of nondissociated NaOH and KOH is possible.
E. Y. Larionova, N. M. Vitkovskaya, V. B. Kobychev, N. V. Kaempf, A. D. Skitnevskaya, B. A. Trofimov
Keywords: ethynide ion, ethynylation, reaction mechanism, quantum chemical calculation, superbasic media
Pages: 33-39
Quantum chemical calculations were used to estimate the bond dissociation energies (BDEs) for 13 substituted chlorobenzene compounds. These compounds were studied by employing the hybrid density functional theory methods (B3LYP, B3PW91, B3P86) with 6-31G** and 6-311G** basis sets. It was demonstrated that B3P86/6-311G** method is the best method for computing the reliable BDEs for substituted chlorobenzene compounds which contain the C-Cl bond. It was found that the C-Cl BDE depends strongly on a computational method and basis set used. Substitution effect on the C-Cl BDE of substituted chlorobenzene compounds is further discussed. It is shown that the effects of substitution on the C-Cl BDE of substituted chlorobenzene compounds are very insignificant. Frontier orbital energy gap of studied compounds was also investigated. From the data on frontier orbital energies gap, we estimated the relative thermal stability of substituted chlorobenzene compounds.
M. V. Korolevich, S. G. Kirillova, V. N. Piottukh-peletskii, V. M. Andrianov
Keywords: epoxysaccharides, IR spectroscopy, analysis of normal vibrations, absolute IR intensities, interpretation of IR spectra
Pages: 47-57
A detailed assignment of absorption bands in IR spectra of methyl 3,4-anhydro-α-D-talo-hexapyranoside and methyl 2,3-anhydro-4-deoxy-α-D-ribo-hexapyranoside is first made based on the complete calculation of frequencies and absolute intensities of normal vibrations of molecules and their comparison with the corresponding experimental values. The effect of the epoxy group on the bands characteristic of the pyranose ring is analyzed. The charactericity of spectral features of oxymethyl substitution for the hydroxyl group and the oxirane ring is studied.
N. I. Giricheva, G. V. Girichev, N. P. Kuzmina, Y. S. Medvedeva, A. Y. Rogachev
Keywords: structure, Schiff bases, CuO2N2C16H14, Cu(salen), electron diffraction, quantum chemical calculations
Pages: 58-65
In the framework of synchronous gas-phase electron diffraction and mass spectrometry experiment, the saturated vapor of N,N'-ethylenebis(salicylaldiminate) copper(II) CuO2N2C16H14 is studied at a temperature T 574(5) K. It is found that evaporation is congruent and the saturated vapor consists of monomeric molecules. Electron diffraction data are proved to correspond to the geometric model for the CuO2N2C16H14 molecule of
IR and Raman spectroscopy are used to study cubic and orthorhombic modifications of Sb2O3. Vibrational spectra are calculated in the approximation of density functional theory; the bands are assigned. Based on the assignment made, vibrational spectra of the α-Sb3O2F5 compound are analyzed.
M. Monajjemi, B. Honarparvar, S.M. Nasseri, M. Khaleghian
Keywords: nuclear magnetic resonance, nuclear quadrupole resonance, hydrogen bonding interactions, ab initio, density functional theory, DFT
Pages: 73-78
In this paper extensive systematic computational study has been carried out to justify hydrogen bonding interactions and its influence on the oxygen, nitrogen and hydrogen NQR and NMR parameters of the anhydrous and monohydrated guanine crystal structures at two different levels, B3LYP and MP2, using 6-311++G** and D95** basis sets. These theoretical data have been compared with experimental NMR and NQR measurements. For further investigation, results of cluster calculations have been compared with that of a single molecule. Our theoretical NQR and NMR parameters of 17O, 15N and 2H atoms of anhydrous and monohydrated guanine exhibited extreme sensitivity to electron distribution around mentioned nuclei caused by cooperative influences of various types of hydrogen bonding interactions. Fortunately, our calculated isotropic shielding values and CS tensors for the 17O and 15N nuclei as well as obtained 14N-NQR parameters are in excellent agreement with experimental data. Therefore, we can undoubtedly conclude that for anhydrous and monohydrated guanine tetrameric clusters including intermolecular interactions, our theoretical estimates are in better agreement with observed experimental values than those in which these interactions have been ignored.
Various hydrogen bond lifetime distribution functions, used to describe the breaking and formation dynamics of these bonds in a computer experiment, are examined and relationships between them are found. The procedures for calculating these functions by the molecular dynamics method are described and the results for water models of 3456 molecules at 310 K are reported. The peak of short-lived spurious H-bonds, which results from short-time violations of hydrogen bonding criteria induced by dynamic intermolecular vibrations of molecules, prevails in the types of distributions most often referred to in the literature. A special distribution that appears to have not been used before is proposed. Along with short-lived bonds, it manifests long-lived ones whose lifetime is determined by the genuine, or random, hydrogen bond breaking rather than by dynamic. A technique to exclude dynamic effects and reveal the genuine H-bond breaking is proposed. This allows the evaluation of the average lifetime of "true" H-bonds that turns out to exceed 3 ps.
The lifetime of zwitterionic, neutral, oxo, and hydroxy tautomeric forms of thymine and 5-chlorouracil is calculated with regard to intermolecular proton transfer in dimers. Time characteristics of picosecond spectra of aqueous solutions at different
The phenomenological vector model of water is used to clarify the nature of the percolation phase transition in hydration water films around the surface of immersed bodies, which is found in molecular dynamic calculations. The transition is explained by the emergence of ordering in the directions of projections of water dipole moments on the body surface at the lower critical temperature, i.e. by the formation of ferroelectric water film. The evaluation of this temperature is given, which is consistent with numerical calculations.
A. N. Nadeev, S. V. Tsybulya, E. Y. Gerasimov, L. A. Isupova
Keywords: perovskite, high-temperature X-ray diffractometry, phase transition
Pages: 114-120
Triethylammonium dicitratoborate monohydrate (C2H5)3NH×[(C6H6O7)2B]⋅H2O (I) was synthesized for the first time. Its crystal structure was solved from single crystal X-ray diffraction data (a = 9.7821(2) Å, b = 23.2196(4) Å, c = 10.0705(2) Å; β = 90.97(1)
S. A. Martynova, K. V. Yusenko, I. V. Korolkov, I. A. Baidina, S. V. Korenev
Keywords: X-ray diffractometry, crystal chemistry, ruthenium, rhenium, binary complex salts
Pages: 126-132
Binary complex salts [Ru(NH3)5Cl][ReCl6] and [Ru(NH3)5Cl]2[ReCl6]Cl2 were synthesized and characterized. An X-ray diffraction analysis showed that they were isostructural with the previously obtained isoformula salts [Rh(NH3)5Cl]×[OsCl6] and [Ir(NH3)5Cl]2[PtCl6]Cl2, respectively. Thermolysis of these compounds under hydrogen and helium was studied. According to X-ray phase analysis data, bimetallic solid solutions Ru0.67Re0.33 and Ru0.50Re0.50 were the final products of thermolysis. Their unit cell parameters correspond to the characteristics of alloys with similar compositions.
I. Y. Bagryanskaya, E. V. Bartashevich, D. K. Nikulov, Y. V. Gatilov, A. V. Zibarev
Keywords: heterocyclic compounds, intermolecular interactions, crystal packings, molecular conformations, topological analysis of electron density
Pages: 133-143
The intermolecular interactions and structural dichotomy in 1,3,2,4-benzodithiadiazine crystals (1) (the heterocycle is planar for one derivative, but bent for another) were studied in terms of topological analysis of electron density (ED) using QTAIM theory and crystal packing modeling in an OPiX approximation. The intermolecular interactions in crystals 1 can be detected and quantified by means of the critical points (CPs) of ED with (3, -1). The total value of ED at all CPs of a molecule can be correlated with the torsion angle that defines the bending of its heterocycle; the larger the total ED at intermolecular CPs, the smaller the bending of the heterocycle. Thus, under the conditions of weak intermolecular interactions in crystal, molecules 1 preserve the bent conformations typical of the gas phase; strong intermolecular interactions lead to planar conformations.
A. V. Virovets, E. V. Peresypkina, E. V. Cherkasova, T. G. Cherkasova, N. V. Podberezskaya
Keywords: lanthanum, praseodymium, europium, gadolinium, terbium, ε-caprolactam, crystal structure, phase transition, twinning, thermochromism
Pages: 144-155
The compounds [LnL8][Cr(NCS)6] (Ln = La3+, Pr3+, Eu3+, Gd3+, Tb3+, Yb3+, L = ε-C6H11NO) were obtained from aqueous solutions containing LnCl3, K3[Cr(NCS)6], and ε-caprolactam at
Y. S. Ezhov, S. A. Komarov, E. P. Simonenko, R. G. Pavelko, V. G. Sevast'yanov, N. T. Kuznetsov
Keywords: gas phase electron diffraction, quantum chemistry, tetrakis(trichlorosilyl)methane, molecule structure, internal rotation
Pages: 160-164
A. D. Vasiliev, N. N. Golovnev, I. A. Baidina
Keywords: fluoroquinolone, ciprofloxacin, sulfuric acid, crystal structure, hydrogen bonds
Pages: 165-168
A new compound of C17H20FN3O⋅2HSO⋅H2O [ciprofloxacindi-um bis(hydrosulfate) monohydrate], C17H18FN3O3 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid (CfH, ciprofloxacin) is obtained and its crystal structure is determined. The crystal contains CfH and HSO ions and crystallization water molecules. Hydrogen (
a:2:{s:4:"TEXT";s:58:"P. ??. Abramov, М. N. Sokolov, А. V. Virovets, V. P. Fedin";s:4:"TYPE";s:4:"text";}
Keywords: rhodium, selenium, clusters, hydrothermal synthesis, X-ray analysis
Pages: 169-172
The crystal structure of [(C5Me4Et)3Rh3(μ3-Se)2](PF6)2 and [(C5Me4Et)2Rh2(μ2-Cl)3]PF6, obtained in the reaction of [(C5Me4Et)Rh(C6H6)](PF6)2 with ZnSe in 4
S. P. Khranenko, I. A. Baidina, N. V. Kuratieva, S. A. Gromilov
Keywords: palladium(II), nitrato complexes, X-ray powder diffraction, X-ray analysis, crystal chemistry
Pages: 173-176
E. B. Miminoshvili, K. E. Miminoshvili, L. A. Beridze
Keywords: complex compounds, synthesis, X-ray diffraction analysis, Mn(II), Mg(II), ethazol, sulfamides
Pages: 177-182
X-ray phase and X-ray spectral analyses are performed for newly synthesized M(Aet)2⋅11H2O compounds, where M(II) = Mn, Mg, and Mg0.5Mn0.5, (Aet)- = (C10H11N4O2S2)-, the anion of ethazol (2-(para-aminobenzene sulfanilamide)-5-ethyl-1,3,4-thiadiazole). It is found that these compounds are isostructural. In the third compound, Mg and Mn statistically substitute for each other and the substitution takes place at any ratio of these metals. The structure of crystals of the [Mn(OH2)6](Aet)2⋅5H2O compound is studied:
M. S. Salakhov, B. T. Bagmanov, O. T. Grechkina
Keywords: theoretical information indices, cis- and trans-4-cyclohexene-1, 2-dicarboxylic acids, ionization constant
Pages: 183-187
Theoretical information indices of cis- and trans-4-cyclohexene-1,2-dicarboxylic acids and their methyl and dimethyl substituted derivatives are calculated. Correlations between the indices and physicochemical properties of these compounds are analyzed.
M. Botoshanskii, P. N. Bourosh, M. D. Revenko, I. D. Korzha, Y. A. Simonov, T. Panfilie
Keywords: quinoline-8-aldehyde S-methyl thiosemicarbazone, tautomerism, configuration, crystal structure
Pages: 188-191
It is established that in quinoline-8-aldehyde S-methyl thiosemicarbazone dihydrochloride the thiosemicarbazide fragment has cis-configuration of terminal nitrogen atoms, similarly to that found in its coordination compounds with copper(II) and palladium(II).
6-O-Methylerythromycin A (clarithromycin) ethanol solvate, C38H69NO13⋅0.5(C2H5OH), crystallizes in orthorhombic space group P212121 with a = 8.8459(14), b = 14.616(2), c = = 38.787(8) Å, V = 5014.9(15) Å3, Z = 4. The conformation of clarithromycin in the title compound is essentially the same as that in previously studied clarithromycin unsolvated crystal and its methanol solvate. However, the crystal structure of the title compound differs from the previously studied structures due to differences in hydrogen bonding which lead to different molecular packing arrangements. The lactone carbonyl oxygen atom is not involved in hydrogen bonding, which is consistent with IR data.
It is shown how the theory developed by the author and regarding the structural transformations of molecules as the result of the resonance mixing between the vibronic wave functions of the corresponding states of subsystems can be extended to the case with an arbitrary number of the resonant and quasiresonant energy levels.
The vast numbers of molecular objects and chemical transformations of a substrate cannot be evaluated even intuitively, which necessitates the development of simple reaction monitoring methods. Here this problem is formulated for the first time, and possible solutions are substantiated.
M. V. Ryzhkov, A. L. Ivanovskii, A. V. Porotnikov, Y. V. Shchapova, S. L. Votyakov
Keywords: cluster calculation, relativistic effects, chemical bond between the U impurity and the ZrSiO4 matrix
Pages: 215-220
The electronic structure of a large fragment of the crystal lattice of zircon ZrSiO4 with a uranium impurity atom replacing the zirconium atom was investigated using the completely relativistic discrete variation (DV) cluster method. The results are compared with the data of a similar calculation of the ideal ZrSiO4 crystal. An analysis of the overlap populations and effective charges on the atoms of the matrix and impurity showed that chemical binding of uranium with the environment is covalent, and the electron density redistribution caused by this substitution changes not only the impurity and the nearest environment, but also the atoms of the next coordination spheres.
