ALBERT

Description:    The sublimation of glycyl-L-α-alanine (Gly-Ala), L-α-alanyl-L-α-alanine (Ala-Ala), and DL-α-alanyl-DL-α-valine (Ala-Val) aliphatic dipeptides is studied by electron ionization mass spectrometry in combination with Knudsen effusion. The temperature range in which substances sublime as monomer molecular forms is determined. Enthalpies of sublimation Δ s H °( T ) are determined for Gly-Ala, Ala-Ala, and Ala-Val. It is shown that the enthalpy of sublimation of dipeptides increases with an increase in the side hydrocarbon radical. The unknown Δ s H °(298) values for 17 amino acids and nine dipeptides are estimated using the proposed “structure-property” correlation model, in which the geometry and electron characteristics of molecules are used as structural descriptors. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 457-462 DOI 10.1134/S0036024412030065 Authors V. G. Badelin, Institute of Chemistry of Solutions, Russian Academy of Sciences, Ivanovo, 153045 Russia E. Yu. Tyunina, Ivanovo State University of Chemical Technology, Ivanovo, 153000 Russia A. V. Krasnov, Ivanovo State University of Chemical Technology, Ivanovo, 153000 Russia V. V. Tyunina, Ivanovo State University of Chemical Technology, Ivanovo, 153000 Russia N. I. Giricheva, Ivanovo State University, Ivanovo, 153025 Russia A. V. Girichev, Ivanovo State University of Chemical Technology, Ivanovo, 153000 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 3

Description:    The acid-base properties of metal acetylacetonates and chromatographic sorbents on the basis of Chromaton N with deposited combined stationary phases from polyethylene glycol (PEG 20M) and nickel(II) and iron(III) acetylacetonates have been investigated by means of pH measurement and Hammett indicator adsorption. The change of the acid-base state of the surface of Chromaton N depending on the nature of a metal of the modifying additive, the complex structure, and the deposition method has been demonstrated. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 463-467 DOI 10.1134/S0036024412030272 Authors Yu. G. Slizhov, Tomsk State University, Tomsk, 634050 Russia T. N. Matveev, Tomsk State University, Tomsk, 634050 Russia T. S. Minakova, Tomsk State University, Tomsk, 634050 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 3

Description:    The properties of the porous polymer Dowex L-285, modified by 5-hydroxy-6-methyluracil, are investigated by means of gas chromatography. It is found that the modification leads to a considerable increase in the sorption activity of the porous polymer with respect to both polar and nonpolar molecules. It is shown that each type of cavities in the supramolecular structure of 5-hydroxy-6-methyluracil contributes to the adsorption and thermodynamic properties of the modified adsorbent. Content Type Journal Article Category Physical Chemistry of Separation Processes: Chromatography Pages 475-478 DOI 10.1134/S0036024412030132 Authors V. Yu. Gus’kov, Bashkir State University, Ufa, 450074 Russia S. P. Ivanov, Institute of Organic Chemistry, Ufa Scientific Center, Russian Academy of Sciences, Ufa, 450054 Russia R. A. Khabibullina, Bashkir State University, Ufa, 450074 Russia R. R. Garafutdinov, Institute of Biochemistry and Genetics, Ufa Scientific Center, Russian Academy of Sciences, Ufa, 450054 Russia F. Kh. Kudasheva, Bashkir State University, Ufa, 450074 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 3

Description:    In this research a new idea for prediction of ultimate sizes of bimetallic nanocomposites synthesized in water-in-oil microemulsion system is proposed. In this method, by modifying Tabor Winterton approximation equation, an effective Hamaker constant was introduced. This effective Hamaker constant was applied in the van der Waals attractive interaction energy. The obtained effective van der Waals interaction energy was used as attractive contribution in the total interaction energy. The modified interaction energy was applied successfully to predict some bimetallic nanoparticles, at different mass fraction, synthesized in microemulsion system of dioctyl sodium sulfosuccinate (AOT)/isooctane. Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 2014-2017 DOI 10.1134/S003602441213002X Authors Alireza Salabat, Department of Chemistry, Faculty of Science, Arak University, P. O. Box 38156-8-8349, Arak, Iran Hassan Saydi, Department of Chemistry, Faculty of Science, Arak University, P. O. Box 38156-8-8349, Arak, Iran Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Description:    Densities, viscosities, refractive indices and ultrasonic velocities of the binary mixtures of acetophenone with ethyl acetate were measured over the entire mole fractions at 303.15, 313.15, and 323.15 K. From the experimental results, excess molar volumes V E , viscosity deviation Δ η , refractive index deviation Δ n D , deviations in isentropic compressibility Δκ s and excess intermolecular free length Δ L f are calculated. The viscosity values were fitted to the models of Krishnan-Laddha and McAllister. The thermophysical properties under study were fit to the Jouyban-Acree model. The excess values were correlated using Redlich-Kister polynomial equation to obtain their coefficients and standard deviations. The data obtained fitted with the values correlated by the corresponding models very well. The results are interpreted in terms of molecular interactions occurring in the solution. Content Type Journal Article Category Physical Chemistry of Solutions Pages 1947-1952 DOI 10.1134/S0036024412130195 Authors K. Saravanakumar, Department of Chemical Engineering, Sathyabama University, Chennai, 600119 India R. Baskaran, Department of Chemical Engineering, St. Joseph’s College of Engineering, Chennai-119, India T. R. Kubendran, Department of Chemical Engineering, A.C. College of Technology, Anna University, Chennai, 600025 India Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Description:    The solubilities in the KCl-MgCl 2 -H 2 O system were determined at 50 and 75°C and the phase diagrams and the diagram of refractive index vs composition were plotted. Two invariant point, three univariant curves, and three crystallization zones, corresponding to potassium chloride, hexahydrate (MgCl 2 · 6H 2 O) and double salt (KCl · MgCl 2 · 6H 2 O) showed up in the phase diagrams of the ternary system, The mixing parameters θ K, Ca and Ψ K, Ca, Cl and equilibrium constant K sp were evaluated in KCl-MgCl 2 -H 2 O system by least-squares optimization procedure, in which the single-salt Pitzer parameters of KCl and MgCl 2 β (0) , β (1) , β (2) , and C ϕ were directly calculated from the literature. The results obtained were in good agreement with the experimental data. Content Type Journal Article Category Physical Chemistry of Solutions Pages 1930-1935 DOI 10.1134/S0036024412130146 Authors Ji-min Yang, School of Chemistry & Resources and Environment, Linyi University, Linyi, 276005 China Jing Peng, School of Chemistry & Resources and Environment, Linyi University, Linyi, 276005 China Yu-xia Duan, School of Chemistry & Resources and Environment, Linyi University, Linyi, 276005 China Chong Tian, School of Chemistry & Resources and Environment, Linyi University, Linyi, 276005 China Mei Ping, Experimental Centre, Linyi University, Linyi, 276005 China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Description:    The insertion reactions of the germylenoid H 2 GeClMgCl with RH (R = F, OH, NH 2 ) have been studied by using the DFT B3LYP and QCISD methods. The geometries of the stationary points on the potential energy surfaces of the reactions were optimized at the B3LYP/6-311+G( d , p ) level of theory. The calculated results indicate that all the mechanisms of the three insertion reactions are identical to each other. The QCISD/6-311++G( d , p )//B3LYP/6-311+G( d , p ) calculated potential energy barriers for the three insertion reactions of R = F, OH, and NH 2 are 164.62, 193.30, and 200.73 kJ mol −1 , and the reaction energies for the three reactions are −57.46, −35.65, and −22.22 kJ mol −1 , respectively. Under the same situation, the insertion reactions should occur easily in the following order H-F 〉 H-OH 〉 H-NH 2 . In THF solvent the insertion reactions get more difficult than in gas phase. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1969-1973 DOI 10.1134/S0036024412130225 Authors Wen-Zuo Li, College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005 P. R. China Yu-Wei Pei, College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005 P. R. China Jian-Bo Cheng, College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005 P. R. China Qing-Zhong Li, College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005 P. R. China Bao-An Gong, College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005 P. R. China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Description:    The gas-phase reaction of palladium atom with acetone is investigated using density functional theory. Geometries and energies of the reactants, intermediates, and products involved are calculated. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that the title reaction start with the formation of an η 2 -CH 3 COCH 3 -metal complex, followed by C-O, C-H, and C-C activation. These reactions can lead to four different products (PdO + C 3 H 6 , PdCH 2 COCH 3 + H, PdCH 2 + CH 3 CHO, and PdCOCH 2 + CH 4 ). The present results may be helpful in understanding the mechanism of the title reaction and further experimental investigation of the reaction. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1982-1990 DOI 10.1134/S0036024412130092 Authors Guo-Liang Dai, School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai, 317000 China Chuan-Feng Wang, School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai, 317000 China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Description:    In this paper, biomimetic synthesis of calcium carbonate (CaCO 3 ) in the presence of biomolecules of two vegetables-tomato and capsicum is investigated. Scanning electron microscopy and X-ray powder diffractometry were used to characterize the CaCO 3 obtained. The biomolecules in the extracts of two vegetables are determined by UV-vis or FTIR. The results indicate that a mixture of calcite and vaterite spheres constructed from small particles is produced with the extract of tomato, while aragonite rods or ellipsoids are formed in the presence of extract of capsicum. The possible formation mechanism of the CaCO 3 crystals with tomato biomolecules can be interpreted by particle-aggregation based non-classical crystallization laws. The proteins and/or other biomolecules in tomato and capsicum may control the formation of vaterite and aragonite crystals by adsorbing onto facets of them. Content Type Journal Article Category Biophysical Chemistry Pages 2071-2075 DOI 10.1134/S003602441213016X Authors Long Chen, Department of Chemistry, Huangshan University, Huangshan, 245041 P. R. China Wang-Hua Xu, School of Chemistry and Chemical Engineering, Anqing Teachers College, Anqing, 246011 P. R. China Ying-Guo Zhao, School of Chemistry and Chemical Engineering, Anqing Teachers College, Anqing, 246011 P. R. China Yan Kang, Department of Chemistry, Huangshan University, Huangshan, 245041 P. R. China Shao-Hua Liu, Department of Chemistry, Huangshan University, Huangshan, 245041 P. R. China Zai-Yong Zhang, Department of Chemistry, Huangshan University, Huangshan, 245041 P. R. China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Description:    The Er 3+ :Y 3 Al 5 O 12 , an upconversion luminescence agent, which is able to transform the visible light to ultraviolet light, was synthesized by nitrate-citric acid method. And then, a novel photocatalyst, Er 3+ :Y 3 Al 5 O 12 /ZnO composites, was prepared by ultrasonic dispersing and liquid boil method. X-ray diffraction (XRD) and scanning electron microscopy (SEM) were used to characterize the structural morphology and surface properties of the Er 3+ :Y 3 Al 5 O 12 /ZnO. Azo Fuchsine dye was selected as target organic pollutant to inspect the photocatalytic activity of Er 3+ :Y 3 Al 5 O 12 /ZnO. The key parameters affecting the photocatalytic activity of Er 3+ :Y 3 Al 5 O 12 /ZnO, such as Er 3+ :Y 3 Al 5 O 12 content, heat-treatment temperature and heat-treatment time, were studied. In addition, the effects of dye initial concentration, Er 3+ :Y 3 Al 5 O 12 /ZnO amount and solar light irradiation time were also reviewed, as well as the photocatalytic activity in degradation of other organic dyes were compared. It was found that the photocatalytic activity of Er 3+ :Y 3 Al 5 O 12 /ZnO was much superior to pure ZnO under the same conditions. Thus, the Er 3+ :Y 3 Al 5 O 12 /ZnO is a useful photocatalyst for the wastewater treatment because it can efficiently utilize solar light by converting visible light into ultraviolet light. Content Type Journal Article Category Photochemistry and Magnetochemistry Pages 2049-2056 DOI 10.1134/S0036024412130262 Authors L. N. Yin, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Y. Li, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China J. Wang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Y. M. Kong, College of Pharmacy, Liaoning University, Shenyang, 110036 P. R. China Y. Zhai, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China B. X. Wang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China K. Li, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China X. D. Zhang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Description:    In this work, we report the formation of leaf-like ZnO nanoflakes by anodization of zinc foil in a mixture of ammonium sulfate and sodium hydroxide electrolytes under various applied voltage and concentration of sodium hydroxide. The morphology and structure of ZnO nanoflakes were investigated by field emission scanning electron microscopy, energy-dispersive X-ray spectroscopy and X-ray diffraction analysis. In addition, the photocatalytic activity of the prepared nanoflakes zinc oxide was evaluated in the photodegradation of organic dye methylene blue (MB) solution under UV irradiation. It was found that zinc oxide prepared under high concentration of sodium hydroxide and high voltage showed better performance in the photodegradation of methylene blue. Content Type Journal Article Category Photochemistry and Magnetochemistry Pages 2041-2048 DOI 10.1134/S0036024412130171 Authors Muhammad Akhyar Farrukh, Department of Chemistry, GC University Lahore, Lahore, 54000 Pakistan Chin-Kiat Thong, School of Chemical Sciences, Universiti Sains Malaysia, 11800 Penang, Malaysia Rohana Adnan, School of Chemical Sciences, Universiti Sains Malaysia, 11800 Penang, Malaysia Mohd Amirrul Kamarulzaman, School of Chemical Sciences, Universiti Sains Malaysia, 11800 Penang, Malaysia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Description:    The ethylene glycol-1,4-dioxane system is studied by means of differential scanning calorimetry over a wide range of temperatures (−90 to 25°C) and is found to be a simple eutectic with the eutectic point at 10 mol % of dioxane (−16.5°C). Unlike a water-dioxane system, in which the clathrate with dioxane: H 2 O = 1: 34 ratio is formed, the observed phase diagram showed no evidence of clathrate formation, due presumably to its hydrogen bond geometry and the intermolecular interaction properties of ethylene glycol. Content Type Journal Article Category Short Communications Pages 1745-1746 DOI 10.1134/S0036024412110234 Authors M. N. Rodnikova, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia I. A. Solonina, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia M. R. Kiselev, Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, 119071 Russia S. V. Makaev, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    The solubility of atmospheric oxygen in solutions of surfactants of different natures at 293 K and pH 8 is determined by gas chromatography. It is found that additives of nonionic surfactants decrease the oxygen content in the solution in the premicellar region and increase its solubility in the micellar region. It is shown that, for anionic surfactants, a decrease in the solubility of O 2 is observed over the entire concentration range. Content Type Journal Article Category Short Communications Pages 1753-1755 DOI 10.1134/S0036024412110088 Authors G. V. Chistyakova, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia S. A. Koksharov, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia T. V. Vladimirova, Ivenergo, Ivanovo, 153326 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    It was shown that after partial dehydration occurs a simultaneous condensation of four mol of initial monomer Gd(NO 3 ) 3 · 6H 2 O into a tetramer Gd 4 O 4 (NO 3 ) 4 . The heterocycle containing 4 gadolinium atoms gradually loses N 2 O 5 and, through the formation of unstable oxynitrates, is transformed into Gd 2 O 3 . The interatomic distances and angles were calculated using the molecular mechanics method. The comparison of the potential energies of consecutive oxyphosphates permitted an evaluation of their stability. The models of intermediate oxynitrates represent a reasonably good approximation to the real structures and a proper interpretation of experimental data. Content Type Journal Article Category Chemical Kinetics and Catalysis Pages 1659-1663 DOI 10.1134/S0036024412110180 Authors P. P. Melnikov, Federal University of Mato Grosso do Sul/UFMS, Caixa Postal 549, Campo Grande/MS, Brazil V. A. Nascimento, Federal University of Mato Grosso do Sul/UFMS, Caixa Postal 549, Campo Grande/MS, Brazil L. Z. Zanoni Consolo, Federal University of Mato Grosso do Sul/UFMS, Caixa Postal 549, Campo Grande/MS, Brazil Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    A dimensionless complex containing the surface free energy of a crystal-liquid interface γ, and the entropy jump, temperature, and density of a crystal phase is described using the phenomenology of thermodynamic similarity; this complex remains constant at the melting line. It is demonstrated that the complex refines the result obtained by Skripov and Faizullin in [6] and enables us to estimate the temperature dependence of γ. Our calculations show that the surface free energy of the crystal-liquid interface of normally melting compounds is a monotonically increasing function of temperature. Content Type Journal Article Category Short Communications Pages 1763-1765 DOI 10.1134/S0036024412110040 Authors V. G. Baidakov, Institute of Thermal Physics, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620016 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    Thermodynamic parameters are determined for the adsorption of vapors of hydrocarbons and polar compounds of different structure on carbon adsorbent modified by a monomolecular layer of heptakis (2,3,6-tri- O -benzoyl)-β-cyclodextrin. The effect of the structure and polarity of organic compounds on adsorption onto an adsorbent support with a chiral macrocyclic modifier are considered. Content Type Journal Article Category Short Communications Pages 1769-1772 DOI 10.1134/S0036024412110155 Authors K. A. Kopytin, Samara State University, Samara, 443011 Russia S. Yu. Kudryashov, Samara State University, Samara, 443011 Russia N. G. Gerasimova, Samara State University, Samara, 443011 Russia L. A. Onuchak, Samara State University, Samara, 443011 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    A thermodynamic variation of the Lindemann criterion for the vaporization of metals is proposed. It is shown that the critical amplitude of vibrations of atoms at the boiling point averages 1.42 bond lengths. Close values of interatomic distances result from the Vinet universal equation for the atomization of metals under the action of high temperatures (1.48) and negative pressures (1.50). The last value corresponds to the Van der Waals distances between metal atoms. Content Type Journal Article Category Short Communications Pages 1759-1762 DOI 10.1134/S0036024412110052 Authors S. S. Batsanov, Institute of Structural Macrokinetics and Problems of Materials Science, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    Samples of composite nanomaterials obtained by the thermal treatment of mixtures of MoO 3 nano-dispersed powder and ultrafine powder of Mo with precipitate from removing iron from groundwater are studied by means of X-ray diffraction and infrared spectroscopy. The structure of these samples (phase composition, average crystallite size, microdistortions (microstresses) of their crystal lattices, and certain texture parameters) are determined. It is suggested that under certain conditions, shells from the nanoparticles of Mo and/or MoO 3 are formed on the surface of sediment particles, preventing the identification of iron-containing phases. Estimates are made of the sorption activity of some materials with respect to carbon monoxide (CO). Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 1689-1696 DOI 10.1134/S0036024412110210 Authors L. Yu. Novoselova, Institute of Petroleum Chemistry, Siberian Branch, Russian Academy of Sciences, Tomsk, 634021 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    A table for determining the first derivatives of thermodynamic parameters is proposed. The table differs from the familiar Suvorov table in that the five dimension parameters are replaced with four dimensionless thermodynamic parameters. Content Type Journal Article Category Short Communications Pages 1747-1750 DOI 10.1134/S003602441211009X Authors V. P. Dobrodeev, Rybinsk State Aviation Technological Academy, Rybinsk, 152934 Russia N. A. Kalyaeva, Rybinsk State Aviation Technological Academy, Rybinsk, 152934 Russia A. V. Dobrodeev, Rybinsk State Aviation Technological Academy, Rybinsk, 152934 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    The conjugated diffusion transport of amino acid and mineral salt through a profiled sulfo group cation exchange membrane that simulates the extraction of amino acid from wash waters of microbiological production containing mineral components not used in synthesis is studied. The competitive nature of the conjugation of flows resulting in a decrease in the rate of the mass transfer of components and their separation factor is established from a comparative analysis of experimental data on the diffusion transfer of phenylalanine and sodium chloride in the form of hydrogen from individual and mixed solutions through a profiled sulfo group cation exchange membrane. The range of concentrations and the ratio of components in solution corresponding to the effective separation of phenylalanine and sodium chloride are determined. Content Type Journal Article Category Physical Chemistry of Separation Processes: Chromatography Pages 1726-1731 DOI 10.1134/S0036024412110271 Authors V. I. Vasil’eva, Voronezh State University, Voronezh, 394006 Russia E. A. Vorob’eva, Voronezh State University, Voronezh, 394006 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    The kinetic principles of sorption of formaldehyde sorption on a polyfunctional weak-basic anion exchanger are considered. It is found that the limiting step of sorbate uptake is external diffusion. Parameters of formaldehyde sorption from aqueous solutions under dynamic conditions are determined. Content Type Journal Article Category Short Communications Pages 884-885 DOI 10.1134/S0036024412050354 Authors I. V. Voronyuk, Voronezh State University, Voronezh, Russia T. V. Eliseeva, Voronezh State University, Voronezh, Russia V. F. Selemenev, Voronezh State University, Voronezh, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The kinetics of tin oxidation was studied using Auger spectroscopy and characteristic electron energy loss spectroscopy. Studies were performed with continuous electron irradiation ( E p = 1800 eV) and without it depending on exposition in oxygen medium at a 10 −6 torr partial oxygen pressure and room temperature (maximum exposure in oxygen was 3000 Langmuir). Exposition to oxygen at 3000 L was shown to cause the formation of a continuous SnO 2 oxide layer, whereas electron irradiation with the same exposition stimulated the growth of a layer predominantly containing SnO. Content Type Journal Article Category Chemical Kinetics and Catalysis Pages 752-756 DOI 10.1134/S0036024412050032 Authors O. G. Ashkhotov, Kabardino-Balkar State University, ul. Chernyshevskogo 173, Nalchik, 360004 Russia I. B. Ashkhotova, Kabardino-Balkar State University, ul. Chernyshevskogo 173, Nalchik, 360004 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    A 16-constant additive scheme was derived for calculating the physicochemical properties of saturated monoalcohols CH 4 O-C 9 H 20 O and decomposing the triangular numbers of the Pascal triangle based on the similarity of subgraphs in the molecular graphs (MGs) of the homologous series of these alcohols. It was shown, using this scheme for calculation of properties of saturated monoalcohols as an example, that each coefficient of the scheme (in other words, the number of methods to impose a chain of a definite length i 1 , i 2 , … on a molecular graph) is the result of the decomposition of the triangular numbers of the Pascal triangle. A linear dependence was found within the adopted classification of structural elements. Sixteen parameters of the schemes were recorded as linear combinations of 17 parameters. The enthalpies of vaporization L 298 K 0 of the saturated monoalcohols CH 4 O-C 9 H 20 O, for which there were no experimental data, were calculated. It was shown that the parameters are not chosen randomly when using the given procedure for constructing an additive scheme by decomposing the triangular numbers of the Pascal triangle. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 736-740 DOI 10.1134/S0036024412050123 Authors V. V. Grebeshkov, Tver State University, Tver, Russia V. M. Smolyakov, Tver State University, Tver, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Calorimetric measurements were performed and the heat effects of sorption of ammonium ions from aqueous solutions by the M 45 K 20 natural sorbent and its acid- and alkali-activated forms were calculated. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 849-851 DOI 10.1134/S0036024412050214 Authors Ly Tkhi Ien, Voronezh State University, Universitetskaya pl. 1, Voronezh, 394893 Russia V. Yu. Khokhlov, Voronezh State University, Universitetskaya pl. 1, Voronezh, 394893 Russia L. P. Bondareva, Voronezh State Technological Academy, pr. Revolyutsii 19, Voronezh, 394017 Russia L. I. Bel’chinskaya, Voronezh Forestry Engineering Academy, Voronezh, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Peculiarities of the chromatographic behavior of adamantylamidrazones and adamantyltriazoles on octadecyl silica gel and hypercrosslinked polystyrenes in the conditions of reverse phase high performance chromatography are investigated. A comparative analysis of the effect of structures and physicochemical characteristics of sorbate molecules on the Gibbs free energy of sorption for the investigated sorbates is performed. Content Type Journal Article Category Physical Chemistry of Separation Processes: Chromatography Pages 852-859 DOI 10.1134/S0036024412050299 Authors S. V. Prokopov, Samara State University, Samara, 443011 Russia S. V. Kurbatova, Samara State University, Samara, 443011 Russia V. A. Davankov, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia M. A. Il’in, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The adsorption of methane on MN-200 and MN-270 polymer adsorbents, and on active carbon D4609, is investigated in the pressure range of 0.1–40 MPa at temperatures of 303, 323, 343, 373 K. Adsorption volumes are determined for these adsorption systems, and the isosteric heats of adsorption are calculated. Based on our investigations, we consider the possibility of storing methane in the adsorbed state in containers and the efficiency of the approach relative to gas storage in containers without adsorbents. Recommendations on selecting an adsorbent for methane storage are given, and one possible way of increasing the amount of stored gas is described. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 837-842 DOI 10.1134/S0036024412050287 Authors A. A. Pribylov, Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, 119991 Russia I. A. Kalinnikova, Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, 119991 Russia L. G. Shekhovtsova, Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, 119991 Russia V. A. Davankov, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia M. P. Tsyurupa, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Our study using the nonlocal density functional theory (NDFT) showed that active coals might have a bidisperse microporous structure. The binomial equation of the theory of volume filling of micropores (TVFM) approximates well the nitrogen adsorption isotherms at relative pressures from 1 × 10 −4 to 0.2. The dominant micropore sizes calculated in terms of the characteristic adsorption energy lie in the region of the maximum of the size distribution of micropores calculated by the NDFT method. The tentative micropore sizes can be determined from the modified second term of the TVFM equation. The Henry and BET equations describe very limited regions of the nitrogen adsorption isotherm on microporous active coals. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 843-848 DOI 10.1134/S0036024412050147 Authors R. I. Ibragimova, St. Petersburg State University of Technology and Design, St. Petersburg, Russia S. F. Grebennikov, St. Petersburg State University of Technology and Design, St. Petersburg, Russia V. V. Gur’yanov, OAO Neorganika, Elektrostal, Russia N. V. Vorob’ev-Desyatovskii, ZAO Polymetal Engineering, St. Petersburg, Russia S. A. Kubyshkin, St. Petersburg State University of Technology and Design, St. Petersburg, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    In this research work, the effect of solvent on the size of paltinum nanoparticles synthesized by microemulsion method was investigated. Platinum nanoparticles have been prepared by the reduction of H 2 PtCl 6 with hydrazine in water-in-oil (w/o) microemulsions consisting of sodium bis(2-ethylhexyl) sulfo-succinate (AOT) and solvents n -hexane, cyclohexane and n -nonane. The size of the platinum nanoparticles was measured using transmission electron microscopy (TEM). It was verified that, for reduction of H 2 PtCl 6 by hydrazine in microemulsion with different organic solvents, the solvents are arranged by their influence on nanoparticle sizes as follows: n -nonane 〉 cyclohexane 〉 n -hexane. Content Type Journal Article Category Short Communications Pages 881-883 DOI 10.1134/S0036024412050020 Authors Alireza Salabat, Department of Chemistry, Arak University, Arak, 38156-8-8349 Iran Mina Rahmati Far, Department of Chemistry, Arak University, Arak, 38156-8-8349 Iran Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The enthalpy of reaction of metallic calcium with perchloric acid was measured for the first time in a sealed swinging calorimeter equipped with an isothermal shell. Standard enthalpies of formation of calcium ion in an infinitely diluted aqueous solution (−542.8 ± 1.0 kJ/mol) and calcium chloride in crystal state (−794.9 ± 1.0 kJ/mol) were calculated according to the results obtained with the use of published data. Content Type Journal Article Category Short Communications Pages 886-888 DOI 10.1134/S0036024412050251 Authors A. S. Monaenkova, Department of Chemistry, Moscow State University, Moscow, 119991 Russia L. A. Tiflova, Department of Chemistry, Moscow State University, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Molecular masses of the complexes that form upon the reaction of (2- p Tolylindenyl) 2 ZrMe 2 with AlBu 3 i in toluene at room temperature were determined by means of electrospray mass spectrometry. It was determined that zirconium is arranged between two dimeric clusters with the monozirconium cation (L 2 ZrBu i + · HAlBu 3 i − ) 2 and dizirconium cation {[L 2 ZrBu i (μ-CH 3 )Bu i ZrL 2 ] + · HAlBu 3 i − } 2 in these complexes. Content Type Journal Article Category Short Communications Pages 875-877 DOI 10.1134/S003602441205010X Authors Z. M. Dzhabieva, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia S. V. Topilin, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia T. S. Dzhabiev, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The thermodynamic equilibrium in the carbon dioxide conversion of methane is studied by Gibbs energy minimization. The curves that represent the dependences of the degree of coke formation, the content of methane and carbon dioxide in syngas, and the syngas module on the CO 2 /CH 4 mole ratio in the initial mixture and on temperature at various pressures, are plotted. The regions in which the CO 2 /CH 4 mole ratio is optimal for carbon dioxide conversion and no coke formation occurs, and which are characterized by a minimal content of methane and carbon dioxide in syngas, are revealed. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 741-746 DOI 10.1134/S0036024412050305 Authors O. N. Protasov, United Research and Development Centre, Moscow, 119333 Russia N. A. Mamonov, United Research and Development Centre, Moscow, 119333 Russia M. N. Mikhailov, United Research and Development Centre, Moscow, 119333 Russia L. M. Kustov, Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The water-dimethyl sulfoxide (DMSO) system was studied by means of static light scattering in the concentration range of 0 to 60 mol % DMSO at 20 and 50°C. In the concentration range of 10 mol % DMSO, an abnormal maximum of scattered light was detected, the intensity of which decreases with an increase of temperature. The formation of this maximum is related to hydrophobic effects in the system under study and the existence of an unattainable critical point of delayering. Temperature inversion of light scattering intensity was detected at ∼14 mol % DMSO; at higher concentrations of DMSO, the intensity at 50°C is notably higher than at 20°C (due to the increase in the concentration’s degree of fluctuation upon an increase in temperature); at 60 mol % DMSO, intensities of scattered light at 20 and 50°C almost coincide. The apparent molar volumes of DMSO in solutions were calculated from the published data on density in the temperature range of 5 to 50°C. The minima of these values from 10 to 15 mol % DMSO (i.e., in the range of the abnormal maximum of scattered light) were obtained. The manifestation of hydrophobic effects in aqueous solutions of amphiphilic molecules is explained using the example of the DMSO-H 2 O system. Content Type Journal Article Category Short Communications Pages 892-894 DOI 10.1134/S0036024412050317 Authors M. N. Rodnikova, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 117901 Russia Yu. A. Zakharova, Department of Chemistry, Moscow State University, Moscow, 119991 Russia I. A. Solonina, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 117901 Russia D. A. Sirotkin, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 117901 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    A correlation is found between the proton spin-spin relaxation times in gold nanocomposites based on arabinogalactan in aqueous solutions and the maximum conducting layer thicknesses of films cast from solutions of composites. The obtained correlation is considered from the viewpoint of electrization’s effect on the mobility of macromolecules of the investigated polymer nanocomposites. The dependence of arabinogalactan mobility on the type of solvent (H 2 O or D 2 O) is established, and a conclusion is drawn as to the effect of the hydrogen bonds of arabinogalactan with solvent on polymer mobility in solutions. Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 812-815 DOI 10.1134/S0036024412050263 Authors M. N. Nikolaeva, Institute of Macromolecular Compounds, Russian Academy of Sciences, St. Petersburg, 199004 Russia G. P. Aleksandrova, Favorsky Institute of Chemistry, Irkutsk, 664033 Russia A. A. Martynenkov, Institute of Macromolecular Compounds, Russian Academy of Sciences, St. Petersburg, 199004 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Heterogeneous photocatalytic removal of Rhodamine-B (RhB) dye from liquid phase was done using mixed-phase nanocrystalline TiO 2 for enhancement of charge separation and UV-visible-light-driven photocatalysis capabilities. The mixed-phase nanocrystalline TiO 2 was characterized using various analytical techniques including XRD, TEM, UV-vis DRS and PL to investigate its phase composition and structure, nanocrystalline size distribution, band gap energy, and photoluminescence properties. The photocatalytic discoloration efficiency of mixed-phase nanocrystalline titania was explored by monitoring the decomposition of RhB dye in an aqueous solution. The results showed that the as-prepared mixed-phase nanocrystalline TiO 2 was excellent for degradation of RhB molecule, and the combination of crystal phase of anatase and rutile has great effect on decomposition of RhB. The kinetic studies demonstrate that the photocatalytic oxidation reaction followed a pseudo-first-order expression due to the evidence of linear correlation between ln( c/c 0 ) vs. reaction time t . Moreover, the aqueous RhB dye decomposition over the as-prepared mixed-phase nanocrystalline TiO 2 catalyst is controlled by RhB pre-adsorption. Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 805-811 DOI 10.1134/S0036024412050081 Authors Dongfang Zhang, College of Science, Huazhong Agricultural University, Hongshan, 430070 P.R. China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    A method for the construction of additive models for calculations of the properties of substitution isomers of basis structures is described for the example of a series of X-substituted methylsilanes CH 3 − k X k -SiH 3 − l X l (where X = CH 3 , F, Cl, …, k, l = 0, 1, 2, 3). The method is based on similarity of subgraphs in graphs of several molecules and the arrangement of polygonal numbers (triangular, tetrahedral) of the Pascal triangle. Parameters taking into account multiple nonvalence interactions (-C-Si〈, 〉C-Si〈, …) through two atoms along the molecular chain of an X-substituted methylsilane (X = CH 3 ) were for the first time explicitly included in the calculation scheme. Taking these interactions into account allows us to completely differentiate all the structural isomers of certain molecules and obtain numerical parameter values for predicting properties P under consideration in various approximations. Numerical calculations of Δ f H g,298 K o were performed for 16 alkylsilanes (as X-substituted methylsilanes), including 7 compounds not studied experimentally. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 729-735 DOI 10.1134/S0036024412050275 Authors D. Yu. Nilov, Tver State University, Sadovyi per. 35, Tver, 170002 Russia V. M. Smolyakov, Tver State University, Sadovyi per. 35, Tver, 170002 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The temperature dependence of the heat capacity C p o = f ( T ) 2 of 2-ethylhexyl acrylate was studied in an adiabatic vacuum calorimeter over the temperature range 6–350 K. Measurement errors were mainly of 0.2%. Glass formation and vitreous state parameters were determined. An isothermic shell calorimeter with a static bomb was used to measure the energy of combustion of 2-ethylhexyl acrylate. The experimental data were used to calculate the standard thermodynamic functions C p o ( T ), H o ( T )- H o (0), S o ( T )- S o (0), and G o ( T )- H o (0) of the compound in the vitreous and liquid states over the temperature range from T → 0 to 350 K, the standard enthalpies of combustion Δ c H o , and the thermodynamic characteristics of formation Δ f H o , Δ f S o , and Δ f G o at 298.15 K and p = 0.1 MPa. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 747-751 DOI 10.1134/S0036024412050172 Authors T. G. Kulagina, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia Ya. S. Samosudova, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia I. A. Letyanina, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia E. V. Sevast’yanov, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia N. N. Smirnova, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia L. A. Smirnova, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia A. E. Mochalova, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Ethambutol (EMB) is a bacteriostatic antimycobacterial drug prescribed to treat tuberculosis. It is bacteriostatic against actively growing TB bacilli. The density and viscosity of aqueous ethambutol hydrochloride solutions have been studied at 298.15, 301.15 and 304.15 K and at different concentrations (0.255, 0.168, 0.128, 0.087, 0.041, and 0.023 mol dm −3 ). The apparent molar volume of these solutions for different temperatures and concentrations was calculated from the density data. The relative viscosities of drug solutions have been analysed by Jones-Dole equation. The limiting apparent molar volumes have been evaluated for different temperatures. The different properties have been used to study structural properties, structure formation and breaking properties of drug and solute-solvent interactions in solutions. Content Type Journal Article Category Physical Chemistry of Solutions Pages 775-778 DOI 10.1134/S003602441205007X Authors S. D. Deosarkar, School of Chemical Sciences, Swami Ramanand Teerth Marathwada University, Nanded, 431 606 MS, India A. L. Puyad, School of Chemical Sciences, Swami Ramanand Teerth Marathwada University, Nanded, 431 606 MS, India T. M. Kalyankar, India School of Pharmacy, Swami Ramanand Teerth Marathwada University, Nanded, 431 606 MS, India Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    It is shown by means of direct spectrophotometry in the UV and visible ranges that the only product of the O 3 reaction with Cl − (aq) in an acidic medium is molecular chlorine Cl 2 ; in solutions, it is in equilibrium with the complex ion Cl 3 − . It is found that the consumption of one ozone molecule corresponds to the formation of one chlorine molecule. The stoichiometric equation for the reaction is obtained. Content Type Journal Article Category Chemical Kinetics and Catalysis Pages 757-762 DOI 10.1134/S0036024412050202 Authors A. V. Levanov, Faculty of Chemistry, Moscow State University, Moscow, 119991 Russia I. V. Kuskov, Faculty of Chemistry, Moscow State University, Moscow, 119991 Russia E. E. Antipenko, Faculty of Chemistry, Moscow State University, Moscow, 119991 Russia V. V. Lunin, Faculty of Chemistry, Moscow State University, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The solubility of fullerene C 60 in tetraline-carbon tetrachloride and tetraline-1,2-dichlorobenzene systems in all compositions of the mixed solvent are measured in the temperature range of 298.15–338.15 K. It is found that in a mixture of tetraline with 1,2-dichlorobenzene, the solubility of C 60 is considerably higher than in its pure components; in this case, solubility has a maximum in the range of lower temperatures and compositions of the mixture X trl = 0.3–0.5. It is established that C 60 forms crystal solvates with components of the mixed solvents. Enthalpies and temperatures of incongruent melting of the crystal solvates are determined by differential scanning calorimetry. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 715-719 DOI 10.1134/S0036024412050160 Authors A. M. Kolker, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia A. V. Kozlov, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The behavior of crystalline tetraalkylammonium salts at 290–350 K was studied by differential scanning calorimetry. For tetraethyl- and tetrabutylammonium bromides (Et 4 NBr and Bu 4 NBr), the experimental heat capacities agreed well with the literature values. For tetrahexyl-, tetraheptyl-, and tetraoctylam-monium bromides (Hex 4 NBr, Hep 4 NBr, and Oct 4 NBr), phase transitions were found between crystal modifications whose characteristic temperatures depended significantly on the size of the cation. Empirical equations for the temperature dependences of the heat capacities of the salts within the ranges of homogeneous equilibrium phases were derived. Content Type Journal Article Category Short Communications Pages 878-880 DOI 10.1134/S0036024412050226 Authors N. G. Manin, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia A. V. Kustov, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia O. A. Antonova, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Geometrical structures, Hammett constants, 1 H and 13 C chemical shift values, molecular electrostatic potential maps, and several thermodynamic parameters of α-acyloxy carboxamide derivatives ( 4a – o ) were calculated using HF and DFT/B3LYP methods with 6-31G( d ) basis set. The optimized structures were compared with analogous compound. The 1 H and 13 C NMR shielding tensors were computed with the Gauge-Independent Atomic Orbital (GIAO) method. Comparison of the experimental 1 H and 13 C NMR chemical shifts of 4a – o molecules with the theoretical data indicates good agreement. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 791-797 DOI 10.1134/S0036024412050111 Authors Esmail Vessally, Miyaneh Branch, Islamic Azad University, Miyaneh, Iran Ladan Edjlali, Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran Maryam Saber, Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran Soma Aryana, Payame Noor University, Zanjan, Iran Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Experimental values of the mean polarizability of molecules, , and components of the Lorentz tensor, L j , in the nematic and smectic A phases are obtained for a homologous series of n -alkyl- p -(4-ethoxybenzylideneamino)-α-methylcinnamates. Dependences of the and L j values on the mesophase temperature, the orientational order parameter S of molecules, and the number n in the homologous series are revealed. The quadratic dependence of ( S ) in the nematic and smectic phases is established that is invariant with respect to the nematic-smectic A transition. Polarizability densities of the molecular core and the alkyl chain are found from the monotone decreasing dependence ( n )/ v (where v is volume per one molecule) in the smectic phase. The presence (or absence) of the odd-even alternation of L j ( n ) in the nematic (smectic) phase is shown. A monotone decrease in the Lorentz tensor anisotropy L with an increase in n is revealed in the smectic phase, and limiting values L j ( n → ∞) are determined. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 720-728 DOI 10.1134/S0036024412050044 Authors E. M. Aver’yanov, Kirenskiy Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The possibility of the formation of the H 2 O 2 +· cation-radical was determined according to the data from nonempirical calculations for liquid trifluoroacetic acid, which forms a hydroperoxide radical after deprotonation. A catalytic cycle was obtained in which CF 3 COOH serves as a catalyst in the oxidation of a substrate by dissolved molecular oxygen. Content Type Journal Article Category Short Communications Pages 889-891 DOI 10.1134/S0036024412050342 Authors M. V. Vishnetskaya, Gubkin State University of Petroleum and Gas, Moscow, 119991 Russia M. S. Ivanova, Gubkin State University of Petroleum and Gas, Moscow, 119991 Russia V. N. Solkan, Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia G. M. Zhidomirov, Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia M. Ya. Mel’nikov, Department of Chemistry, Moscow State University, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The mechanism of the reaction of osmium atom with acetaldehyde has been investigated with a DFT approach. All the stationary points are determined at the UB3LYP/ sdd /6-311++G** level of the theory. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that the title reaction start with the formation of a CH 3 CHO-metal complex followed by C-C, aldehyde C-H, C-O, and methyl C-H activation. These reactions can lead to four different products (HOsCH 3 + CO, OsCO + CH 4 , OsCOCH 3 + H, and OsO + C 2 H 4 ). The minimum energy reaction path is found to involve the spin inversion in the initial reaction step. This potential energy curve-crossing dramatically affects reaction exothermic. The present results may be helpful in understanding the mechanism of the title reaction and further experimental investigation of the reaction. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 798-804 DOI 10.1134/S0036024412050135 Authors Guo-Liang Dai, School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai, 317000 China Chuan-Feng Wang, School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai, 317000 China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    In previous work, it was found that the bovine serum albumin (BSA) could obviously be damaged by nano-sized TiO 2 powder as a sonocatalyst under ultrasonic irradiation. In this work, metronidazole (MTZ) was adopted as a sensitizer to intensify the damage of BSA molecules. It was found that the damage degree of BSA molecules in the presence of MTZ was more serious than in the absence of MTZ. That is, under ultrasonic irradiation combined with nano-sized TiO 2 powder, the addition of MTZ could remarkably aggravate the damage to BSA molecules. Meanwhile, the damage degree was also affected by some influence factors, such as ultrasonic irradiation time, ultrasonic irradiation power, MTZ concentration, solution acidity, ionic strength and solution temperature. In addition, the damage site of BSA molecules was also estimated by synchronous fluorescence spectra. It was found that the damage site of BSA molecules was mainly at tyrosine (Tyr) residue. Content Type Journal Article Category Photochemistry and Magnetochemistry Pages 867-874 DOI 10.1134/S0036024412050366 Authors J. Wang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Z. G. Wang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China X. D. Jin, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Y. W. Guo, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China J. Q. Gao, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China K. Li, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China B. X. Wang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Y. Li, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The thermodynamics of vaporization of Ni(saloph), Cu(saloph), Zn(saloph), and Zn(salen) complexes are studied by Knudsen effusion method with mass spectrometric control of the vapor composition. It is noted that in the mass spectra of Zn(saloph) and Zn(salen), there are low-intensity peaks corresponding to ions of dimer. The effect of the nature of a metal and a ligand on the behavior of fragmentation of the complexes during their ionization with electrons is discussed. The enthalpies of sublimation, Δ H s ○ ( T ), are calculated by second law of thermodynamics: Ni(saloph) (502–578 K), 163 ± 1 kJ/mol; Cu(saloph) (475–550 K), 162 ± 1 kJ/mol; Zn(saloph) (571–637 K), 176 ± 4 kJ/mol; Zn(salen) (568–634 K), 169 ± 2 kJ/mol. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 816-824 DOI 10.1134/S0036024412050330 Authors N. V. Tverdova, Ivanovo State University of Chemistry and Technology, Ivanovo, 153460 Russia E. D. Pelevina, Ivanovo State University of Chemistry and Technology, Ivanovo, 153460 Russia A. V. Krasnov, Ivanovo State University of Chemistry and Technology, Ivanovo, 153460 Russia Yu. A. Zhabanov, Ivanovo State University of Chemistry and Technology, Ivanovo, 153460 Russia G. V. Girichev, Ivanovo State University of Chemistry and Technology, Ivanovo, 153460 Russia N. P. Kuzmina, Department of Chemistry, Moscow State University, Moscow, 119991 Russia O. V. Kotova, Department of Chemistry, Moscow State University, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The embedded atom model (EAM) potentials of liquid gallium, lead, and bismuth calculated by the author using the Schommers algorithm were refined and written in a unified analytic form more convenient for applications. Pair contributions to EAM potentials are described by piecewise continuous functions. The form of EAM potentials admits the transition to a high-density state characteristic of shock compression. Series of models of these liquid metals were constructed by the molecular dynamics method at temperatures up to 1500 (Zn), 3000 (Ga, Pb), and 1800 K (Bi). For all the metals, close agreement with experiment was obtained over the whole temperature range for density, structure, bulk compression modulus, and self-diffusion coefficient. The standard deviations of model pair correlation functions (PCF) from the diffraction PCFs of gallium and lead were on the order of 0.01. As distinct from alkali metals, the calculated energy of gallium and lead models was close to actual energy over the whole temperature range, and excess electronic heat conductivity was almost unobservable. With bismuth, agreement with experiment for energy and structural characteristics was noticeably worse, which shows that the embedded atom model is less applicable to bismuth. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 779-790 DOI 10.1134/S0036024412050056 Authors D. K. Belashchenko, National University of Science and Technology “Moscow Institute of Steel and Alloys,”, Leninskii pr. 4, Moscow, 117936 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Lycopene antioxidant activity in the presence of two different mixtures of phospholipids in hexane solution, under continuous regime of UV-irradiation from three different ranges (UV-A, UV-B, and UV-C) has been evaluated in this work. Lycopene expected role was to control lipid peroxidation, by scavenging free radicals generated by UV-irradiation, in the presence and in the absence of selected photosensitizer, benzophenone. This work shows that lycopene undergoes to UV-induced destruction (bleaching), highly dependent on the incident photons energy input, more expressed in the presence than in the absence of benzophenone. The further increase (“excess”) of its bleaching is undoubtedly related to the further increase of its antioxidant activity in the presence of benzophenone, having the same cause: increase of (phospholipids peroxidation) chain-breaking activities. Content Type Journal Article Category Chemical Kinetics and Catalysis Pages 763-774 DOI 10.1134/S0036024412050093 Authors Dragan Cvetković, Faculty of Technology, University of Niš, Leskovac, 16000 Serbia Dejan Marković, Faculty of Technology, University of Niš, Leskovac, 16000 Serbia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The structure of aqua complexes of alkali metal ions Me + (H 2 O) n , n = 1−6, where Me is Li, Na, K, Rb, and Cs, and complexes of 2,6-dimethylphenolate anion (CH 3 ) 2 PhO − selected as a model of the elementary unit of phenol-formaldehyde ion exchanger with hydrated alkali metal cations Me + (H 2 O) n , n = 0−5, was studied by the density functional method. The energies of successive hydration of the cations and the energies of binding of alkali metal hydrated cations with (CH 3 ) 2 PhO − depending on the number of water molecules n were calculated. It was shown that the dimethylphenolate ion did not have specific selectivity with respect to cesium and rubidium ions. The energies of hydration and the energies of binding of alkali metal cations with (CH 3 ) 2 PhO − decreased in the series Li + 〉 Na + 〉 K + 〉 Rb + 〉 Cs + as n increased. The conclusion was drawn that the reason for selectivity of phenol-formaldehyde and other phenol compounds with respect to cesium and rubidium ions was the predomination of the ion dehydration stage in the transfer from an aqueous solution to the phenol phase compared with the stage of binding with ion exchange groups. Content Type Journal Article Category Physical Chemistry of Separation Processes: Chromatography Pages 860-866 DOI 10.1134/S0036024412050159 Authors S. I. Kargov, Department of Chemistry, Moscow State University, Moscow, Russia L. A. Shelkovnikova, Department of Chemistry, Moscow State University, Moscow, Russia V. A. Ivanov, Department of Chemistry, Moscow State University, Moscow, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Theoretical calculations of solvation contribution to hole energy in a polynucleotide chain give very low hole mobility values at zero temperature, μ 〈 10 −3 cm 2 /(V s). We calculated hole mobility at physiological temperature for the Poly G/Poly C DNA duplex, which gave substantially larger mobility values. Mobility over the temperature range 20–400 K was calculated. Taking stacking interaction into account substantially increased hole mobility. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 832-836 DOI 10.1134/S0036024412050196 Authors V. D. Lakhno, Institute of Mathematical Problems of Biology, Russian Academy of Sciences, Pushchino, Moscow oblast, Russia N. S. Fialko, Institute of Mathematical Problems of Biology, Russian Academy of Sciences, Pushchino, Moscow oblast, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Heat effects of the dissolution of hematoporphyrin tetramethyl ether are measured on a variable-temperature calorimeter for the first time in N,N-dimethylformamide and octanol-1 in the temperature range of 298 to 318 K. Standard enthalpies and heat capacities of dissolution of bioligand are calculated and compared to data obtained earlier for deuteroporphyrin dimethyl ether and ethyl acetate. Partial molar heat capacities of hematoporhyrin are determined at infinite dilution using data from differential scanning calorimetry. Content Type Journal Article Category Short Communications Pages 895-897 DOI 10.1134/S0036024412050184 Authors A. V. Kustov, Institute of Chemistry of Solutions, Russian Academy of Sciences, Ivanovo, 153045 Russia N. L. Smirnova, Institute of Chemistry of Solutions, Russian Academy of Sciences, Ivanovo, 153045 Russia M. B. Berezin, Institute of Chemistry of Solutions, Russian Academy of Sciences, Ivanovo, 153045 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    It is shown that at a temperature of 295 K, phenol groups of phenol formaldehyde sorbents are characterized by the value p K ∼ 13.0–13.7. It is found that raising the temperature to 343 K reduces the p K value by one. It is concluded that the reason for the lower acidity of phenol formaldehyde sorbents relative to phenol in an aqueous solution is the smaller amount of firmly bound water. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 825-831 DOI 10.1134/S0036024412050329 Authors L. A. Shelkovnikova, Department of Chemistry, Moscow State University, Moscow, 119991 Russia O. T. Gavlina, Department of Chemistry, Moscow State University, Moscow, 119991 Russia D. E. Vitkina, Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow, 127412 Russia E. I. Shkol’nikov, Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow, 127412 Russia V. A. Ivanov Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Using data on the calorimetry of evaporation and the temperature dependence of vapor pressure, we establish that an equimolecular solution dimethylzinc-dimethylselenium acts as a single-component system in the temperature interval of 273–346 K in the liquid phase and dissociates into its constituents in transitioning to the gas phase. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 1500-1506 DOI 10.1134/S003602441210010X Authors S. I. Gerasimchuk, Lviv Polytechnic National University, Lviv, 79005 Ukraine Yu. P. Pavlovskii, Lviv Polytechnic National University, Lviv, 79005 Ukraine Yu. Ya. Van-Chin-Syan, Lviv Polytechnic National University, Lviv, 79005 Ukraine Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    Micromesoporous samples of SiO 2 were synthesized by the sol-gel method using tetraethoxysilane as a starting reagent and 1–5 wt % cetylpyridinium chloride as a template under the conditions of preadsorption of colloid silica by polyethyleneglycol macromolecules. The adsorption and texture of the samples were studied by the low-temperature nitrogen adsorption-desorption technique. Preadsorption of silica sol was shown to affect the adsorption and capillary-condensation properties of silica. The surface area and the volume of mesopores increased at cetylpyridinium concentrations higher than 1 wt %. The micropore volume increased to a maximum. The capillary-condensation hysteresis loop of H4 type transformed into an H3 loop according to the IUPAC classification. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 1618-1622 DOI 10.1134/S0036024412100147 Authors T. F. Kuznetsova, Institute of General and Inorganic Chemistry, Belarus National Academy of Sciences, Minsk, Belarus A. I. Rat’ko, Institute of General and Inorganic Chemistry, Belarus National Academy of Sciences, Minsk, Belarus S. I. Eremenko, Institute of General and Inorganic Chemistry, Belarus National Academy of Sciences, Minsk, Belarus Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The results from studying the adsorption of blood plasma components (e.g., protein, triglycerides, cholesterol, and lipoproteins of low and high density) using silica gels modified with fullerene molecules (in the form of C 60 or the hydroxylated form of C 60 (OH) x ) and subjected to hydration (or, alternatively, dehydration) are presented. The conditions for preparing adsorbents that allow us to control the adsorption capacity of silica gel and the selectivity of adsorption toward the components of blood plasma, are revealed. The nature and strength of the interactions of the introduced components (fullerene molecules and water) with functional groups on the silica surface are studied by means of solid state NMR spectroscopy (NMR-SS). Conclusions regarding the nature of the centers that control adsorption are drawn on the basis of NMR-SS spectra in combination with direct measurements of adsorption. The interaction of the oxygen of the hydroxyl group of silica gel with fullerene, leading to the formation of electron-donor complexes of C 60 -H, C 60 -OH, or C 60 -OSi type, is demonstrated by the observed changes in the NMR-SS spectra of silica gels in the presence of fullerene. Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 1583-1587 DOI 10.1134/S0036024412100172 Authors E. Yu. Melenevskaya, Institute of Macromolecular Compounds, St. Petersburg, 199004 Russia M. V. Mokeev, Institute of Macromolecular Compounds, St. Petersburg, 199004 Russia K. V. Nasonova, Institute of Macromolecular Compounds, St. Petersburg, 199004 Russia N. G. Podosenova, Institute of Analytical Instrumentation, St. Petersburg, 190103 Russia L. V. Sharonova, Ioffe Physicotechnical Institute, St. Petersburg, 194021 Russia A. V. Gribanov, Institute of Macromolecular Compounds, St. Petersburg, 199004 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The enthalpies of dissolution of dopamine hydrochloride (H 2 Dop · HCl) in water-ethanol solvents containing from 0 to 0.8 mole fraction of ethanol are measured by calorimetry at 298.15 K. Standard enthalpies of transfer (Δ tr H ∘ ) for the molecular (H 2 Dop) and cationic (H 3 Dop + ) forms of dopamine from water into binary solvents are calculated from the obtained data. The enthalpies of transfer of H 3 Dop + cation are determined from the enthalpies of dissolution of H 2 Dop · HCl using the familiar method of separating the molar quantities into ionic contributions (Ph 4 P + = BPh 4 − ), and by an original alternative procedure. The effect of the composition of the binary solvent on the solvation of dopamine is considered. Content Type Journal Article Category Physical Chemistry of Solutions Pages 1537-1541 DOI 10.1134/S0036024412100251 Authors V. N. Vandyshev, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia S. F. Ledenkov, Ivanovo State University of Chemistry and Technology, Ivanovo, 153000 Russia A. S. Molchanov, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    Thermodynamic characteristics of complex formation of silver (I) with crown ether 18C6 are determined by polythermal potentiometry in the temperature range of 15–35°C. The applicability of the regression analysis of experimental data is demonstrated, with allowance for the mutual compensation of the temperature effect on the enthalpy and entropy contributions to the Gibbs energy of complexation. Content Type Journal Article Category Physical Chemistry of Solutions Pages 1533-1536 DOI 10.1134/S0036024412100032 Authors V. I. Belevantsev, Nikolaev Institute of Inorganic Chemistry, Novosibirsk, 630090 Russia A. M. Robov, Siberian State Technological University, Krasnoyarsk, 660049 Russia V. A. Fedorov, Siberian State Technological University, Krasnoyarsk, 660049 Russia L. S. Batalina, Siberian State Technological University, Krasnoyarsk, 660049 Russia M. A. Kovaleva, Siberian State Technological University, Krasnoyarsk, 660049 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    Solubility in a ternary fullerenol-d-NaCl-H 2 O system is studied at 25°C with the use of isothermal saturation. It is established that the solubility diagram is composed of two branches that are responsible for the crystallization of fullerenol-d crystallohydrate and anhydrous sodium chloride, and it contains one invariant eutonic-type point that corresponds to cosaturation by the above two solid phases. The so-called salting-out effect was observed on the branch of the crystallization of fullerenol-d, while salting in was observed on the branch of the crystallization of sodium chloride. Content Type Journal Article Category Short Communications Pages 1636-1638 DOI 10.1134/S0036024412100226 Authors K. N. Semenov, St. Petersburg State University, St. Petersburg, 199034 Russia N. A. Charykov, ZAO Innovations of Leningrad Institutes and Enterprises, St. Petersburg, 197022 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    It is established that the structure of the hydrophilic part of surfactant molecules affects the solubility of oxygen in alkali solutions: the presence of anionic groups lowers the solvation ability of the system, and the presence of alcoholic hydroxyls raises the sorption capacity of solutions. An original method is proposed for experimental estimation of the concentration of surfactants in alkaline solutions at the gas-liquid interface. Content Type Journal Article Category Physical Chemistry of Solutions Pages 1512-1514 DOI 10.1134/S0036024412090129 Authors O. A. Skobeleva, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia S. V. Aleeva, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia S. A. Koksharov, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The density, viscosity and ultrasonic velocity of some substituted pyrazoles viz. 5-(2-hydroxyphenyl)-3-(pyridin-3-yl)-4-benzoylpyrazol, 5-(2-hydroxyphenyl)-3-(3-nitrophenyl)-4-(3-pyridinoyl)-pyrazol, 5-(2-hydroxyphenyl)-3-(3-nitrophenyl)-4-benzoylpyrazol and 5-(2-hydroxyphenyl)-3-phenyl-4-(3-pyridinoyl)-pyrazole have been measured in 70: 30 (vol/vol) acetone-water mixture at 298, 303, 308, and 313 K for 0.01 mol dm −3 concentration of pyrazoles. The acoustical parameters such as adiabatic compressibility (β s ), relative association ( R A ), specific acoustic impedance ( Z ), apparent molar volume (ϕ v ), apparent molar adiabatic compressibility (ϕ K ), and intermolecular free length ( L f ) were calculated from the experimental densities and velocities. The changes in acoustical properties have been used to interpret the molecular interactions in solutions. The activation energies of viscous flow of pyrazole solutions were determined from the data of viscosity at different temperature. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 1507-1511 DOI 10.1134/S0036024412100068 Authors S. D. Deosarkar, School of Chemical Sciences, Swami Ramanand Teerth Marathwada University, Nanded, 31 606 MS, India Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The complexing of palladium(II) with two biological active reagents: glycine (Gly, HA) and 1-aminoethylidene-1,1-diphosphonic acid (AEDP, H 4 L) at concentrations of chloride ions (0.15 mol/L) corresponding to physiological levels is studied by means of spectrophotometry, pH potentiometry, and 31 P NMR spectroscopy. The formation constants for mixed complexes with compositions of [PdH 2 LA] − (logβ = 43.7) and [PdHLA] 2− (logβ = 39.05) are determined. The both ligands are found to be coordinated to palladium(II) in a bidentant-cyclic manner: through amine nitrogen and the oxygen atom of the carboxyl group (in the case of Gly), or through the phosphonic group (in the case of AEDP). A diagram of the distribution of equilibrium concentrations of the complexes depending on pH is calculated for the system K 2 [PdCl 4 ]: Gly: AEDP = 1: 1: 1. It is demonstrated that there are complexes with compositions of [PdHLA] 2− , [PdA 2 ], and [Pd(HL) 2 ] 4− in solutions with C Cl - = 0.15 mol / L and pH 6–7. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1570-1576 DOI 10.1134/S0036024412100123 Authors A. N. Kozachkova, Vernadsky Institute of General and Inorganic Chemistry, National Academy of Sciences of Ukraine, Kiev, 03680 Ukraine N. V. Tsaryk, Vernadsky Institute of General and Inorganic Chemistry, National Academy of Sciences of Ukraine, Kiev, 03680 Ukraine A. V. Dudko, Vernadsky Institute of General and Inorganic Chemistry, National Academy of Sciences of Ukraine, Kiev, 03680 Ukraine V. I. Pekhnyo, Vernadsky Institute of General and Inorganic Chemistry, National Academy of Sciences of Ukraine, Kiev, 03680 Ukraine V. V. Trachevsky, Kurdjumov Institute of Metal Physics, Kiev, 03142 Ukraine A. B. Rozhenko, Institute of Organic Chemistry, Kiev, 02660 Ukraine V. M. Novotortsev, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 117901 Russia I. L. Eremenko, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 117901 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The electronic structure and properties of Cr(CO) 3 (B 3 N 3 H 6 − n F n ) ( n = 1–3) complexes have been explored using hybrid density functional B3LYP theory. Calculations indicate B-fluorinated isomers are more stable, and less polarizable, than N-fluorinated isomers. The aromatic natures of the borazine rings have been analyzed by nucleus independent chemical shift (NICS). The atoms in molecules (AIM) analysis indicates that Cr-C and Cr-N bonds distance is well correlated with the electron density of critical point (ρ cp ) in all species. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1542-1548 DOI 10.1134/S0036024412100202 Authors Reza Ghiasi, Department of Chemistry, Basic Science Faculty, East Tehran Branch, Qiam Dasht, Tehran, Islamic Azad University, Tehran, Iran Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    Data on the formation of surface structures during the adsorption of sulfur dioxide on alumina-supported metal and oxide catalysts in the presence of oxygen were reviewed. The results of our IR spectroscopic and thermal desorption studies of the interaction of the SO 2 +O 2 mixture with the 9% Ni-Cu-Cr/2% Ce/(θ + α)-Al 2 O 3 catalyst are presented. At 673 K chemisorption of SO 2 takes place (absorption band 1165 cm −1 , T des m = 673 K), and SO 2 is oxidized to form sulfate structures (absorption bands 1235, 1140, 1100, 985, and 615 cm −1 , T des m = 973 K), which decompose into SO 2 and O 2 at 973 K and decay when reduced in H 2 . Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 1609-1613 DOI 10.1134/S003602441210007X Authors K. Dosumov, Sokol’skii Institute of Organic Catalysis and Electrochemistry, Almaty, Kazakhstan Republic N. M. Popova, Sokol’skii Institute of Organic Catalysis and Electrochemistry, Almaty, Kazakhstan Republic A. K. Umbetkaliev, Sokol’skii Institute of Organic Catalysis and Electrochemistry, Almaty, Kazakhstan Republic A. R. Brodskii, Sokol’skii Institute of Organic Catalysis and Electrochemistry, Almaty, Kazakhstan Republic S. A. Tungatarova, Sokol’skii Institute of Organic Catalysis and Electrochemistry, Almaty, Kazakhstan Republic Z. T. Zheksenbaeva, Sokol’skii Institute of Organic Catalysis and Electrochemistry, Almaty, Kazakhstan Republic Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    Films of anodic aluminum oxide, prepared in an aqueous solution of 0.4 M tartaric acid, are studied by means of electron paramagnetic resonance (EPR) before and after heating at 200–700°C. The presence of a carbon radical is established in the films ( g factor, 2.0027 ± 0.0002). The nature and conditions of its formation during the electrochemical oxidation of aluminum and the heat-treating of anodic aluminum oxide films are discussed. Content Type Journal Article Category Colloid Chemistry and Electrochemistry Pages 1630-1635 DOI 10.1134/S0036024412100056 Authors K. V. Chernyakova, Belarussian State University of Informatics and Radioelectronics, Minsk, 220013 Belarus M. I. Ivanovskaya, Scientific Research Institute of Physical and Chemical Problems, Belarussian State University, Minsk, 220050 Belarus I. I. Azarko, Belarussian State University, Minsk, 220030 Belarus I. A. Vrublevskii, Belarussian State University of Informatics and Radioelectronics, Minsk, 220013 Belarus Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The transpiration method is used to measure the temperature dependences of the vapors pressures of azacyclobutan-2-one (I, CAS 930-21-2) azacyclohexan-2-one (II, CAS 675-20-7); azacyclooctan-2-one (III, CAS 673-66-5); azacyclononan-2-one (IV, CAS 935-30-8) and azacyclotridecan-2-one (V, CAS 947-04-6). Enthalpies of sublimation and vaporisation are determined. The temperatures and enthalpies of fusion of compounds (I, III-V) are found by means of differential scanning calorimetry. The dependences of the enthalpies of vaporisation of lactones, lactams, cycloalkanes, cycloalkanones on the size of a cycle are analyzed. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 1493-1499 DOI 10.1134/S0036024412100093 Authors V. N. Emel’yanenko, Rostock University, 18055 Rostock, Germany S. P. Verevkin, Rostock University, 18055 Rostock, Germany R. V. Ralys, Rostock University, 18055 Rostock, Germany V. V. Turovtsev, Tver State University, Tver, 170100 Russia V. Yu. Orlov, Tver State University, Tver, 170100 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The effect of chemical methods that include the gas-phase and liquid-phase selective oxidation methods, of hydrochloric acid when used in different sequences, and of concentrated nitric acid on the purification efficiency of carbon nanotubes after their synthesis is studied. Changes in the quality of walls of this material at different stages of purification are studied physicochemically. Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 1595-1601 DOI 10.1134/S0036024412100238 Authors B. G. Shulitskii, Belarussian State University of Informatics and Radioelectronics, Minsk, 220013 Belarus L. B. Tabulina, Belarussian State University of Informatics and Radioelectronics, Minsk, 220013 Belarus T. G. Rusal’skaya, Belarussian State University of Informatics and Radioelectronics, Minsk, 220013 Belarus Yu. P. Shaman, Belarussian State University of Informatics and Radioelectronics, Minsk, 220013 Belarus I. Komissarov, Belarussian State University of Informatics and Radioelectronics, Minsk, 220013 Belarus A. G. Karoza, Stepanov Institute of Physics, National Academy of Sciences of Belarus, Minsk, 220072 Belarus Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The densities and viscosities of pure 1,7-dibromoheptane and 1,7-dibromoheptane in ethanol had been determined in a range from 288.15 to 323.15 K. The relative viscosities were correlated using the extended Jones-Dole equation. The results showed that the model agreed very well with the experimental data. Content Type Journal Article Category Physical Chemistry of Solutions Pages 1522-1525 DOI 10.1134/S0036024412100111 Authors Hua Li, School of Chemical and Energy Engineering, Zhengzhou University, Zhengzhou, Henan, China 450001 Jinliang Zhou, School of Chemical and Energy Engineering, Zhengzhou University, Zhengzhou, Henan, China 450001 Xiao-Shuang Chen, School of Energy and Power Engineering, Xi’an Jiaotong University, Xi’an, Shaanxi, China 710049 Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    A tetragonal metastable phase of zirconium dioxide formed after the addition of tungstate anions (〉13 mol %) to the hydroxide precursor by different methods with heating (600–700°C), as revealed by X-ray diffraction analysis and X-ray photoelectron and IR spectroscopy. The W 6+ and W 5+ cations formed a solid solution with ZrO 2 . On the surface of the solid solution, the tungsten cations formed tungstate clusters (−WO x −) n . The formation of the WO 3 phase was observed at concentrations of tungstate anions higher than 17.6 mol % or at temperatures of 850–870°C. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 1614-1617 DOI 10.1134/S0036024412100135 Authors L. I. Kuznetsova, Institute of Chemistry and Chemical Engineering, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russia A. V. Kazbanova, Institute of Chemistry and Chemical Engineering, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russia L. A. Solovyov, Institute of Chemistry and Chemical Engineering, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russia Yu. L. Mikhlin, Institute of Chemistry and Chemical Engineering, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russia E. A. Paukshtis, Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia P. N. Kuznetsov, Institute of Chemistry and Chemical Engineering, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The thermodynamic stability of different conformers of the polymeric sandwich structures of metalloporphyrins (MeP) is studied by means of quantum chemistry. The possibility of forming stable layered BaP, SrP, ScP, YP, and ZrP structures with shielded and retarded conformation is demonstrated. Shielded conformers are preferable in the case of SrP, BaP, and ScP complexes, while retarded conformers are most advantageous for YP and ZrP complexes. Based on the results from calculating the electron structure of the investigated compounds, we find that SrP and BaP are semiconductors and ScP, YP, and ZrP are electrical conductors Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1567-1569 DOI 10.1134/S0036024412100159 Authors A. A. Kuzubov, Siberian Federal University, Krasnoyarsk, 660041 Russia P. O. Krasnov, Siberian Federal University, Krasnoyarsk, 660041 Russia N. Yu. Ignatova, Siberian Federal University, Krasnoyarsk, 660041 Russia A. S. Fedorov, Siberian Federal University, Krasnoyarsk, 660041 Russia F. N. Tomilin, Siberian Federal University, Krasnoyarsk, 660041 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    Densities, viscosities, and surface tensions have been measured for n -octanol-phosphoric acid solutions in the range from x 1 = 0 to 0.0266 and temperature from 293.15 to 333.15 K at atmospheric pressure. The coefficient of thermal expansion, excess molar volumes and deviations of surface tension are calculated from the experimental data. The excess molar volumes and deviations of surface tensions are fitted to use the Redlich-Kister polynomial equation. According to the experimental data, the measured viscosities are well fitted to regression equation under the correlating temperature and mass fraction of phosphoric acid. The experimental and calculated thermodynamic properties can be used in research on the nature of mixing behavior of the solutions for molecular models and industrial applications. Content Type Journal Article Category Physical Chemistry of Solutions Pages 1515-1521 DOI 10.1134/S0036024412100263 Authors C. W. Ye, State Key Laboratory of Geohazard Prevention and Geoenvironment Protection, Chengdu University of Technology, Chengdu, Sichuan, 610059 People’s Republic of China J. Li, Department of Chemical Engineering, Sichuan University, Chengdu, Sichuan, 610065 People’s Republic of China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    New sorbents based on silica gel and gold nanoparticles stabilized by L-cysteine and its methyl ester are synthesized. Regularities of the retention of various substituted aminopyridines by the synthesized sorbents are examined in the normal-phase mode of high-performance liquid chromatography upon elution by a binary mobile phase (hexane-isopropanol). Quantum-chemical simulations of L-cysteine and its derivative adsorptions on the surface of a gold cluster are performed, along with simulations of subsequent adsorptions of substituted pyridines on the modified gold surface. It is shown that the Snyder-Soczewinski and Scott-Kucera displacement models can be used to describe the experimental data on the synthesized sorbents. Content Type Journal Article Category Physical Chemistry of Separation Processes: Chromatography Pages 1623-1629 DOI 10.1134/S0036024412100081 Authors Ya. A. Elfimova, Department of Chemistry, Moscow State University, Moscow, 119992 Russia D. A. Pichugina, Department of Chemistry, Moscow State University, Moscow, 119992 Russia I. A. Anan’eva, Department of Chemistry, Moscow State University, Moscow, 119992 Russia A. G. Mazhuga, Department of Chemistry, Moscow State University, Moscow, 119992 Russia O. A. Shpigun, Department of Chemistry, Moscow State University, Moscow, 119992 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The solubilities and the relevant physicochemical properties of the systems MgCl 2 + MgB 6 O 10 + H 2 O and MgSO 4 + MgB 6 O 10 + H 2 O at 323.15 K were determined by the method of isothermal dissolution, and the phase diagrams and the diagrams of physicochemical properties versus composition were plotted. Both of the systems belong to a simple eutectic type, and neither double salts nor solid solution were found. Based on the extended Harvie-Weare (HW) model and its temperature-dependent equations, the value of the singlesalt Pitzer parameters β (0) , β (1) , β (2) , and C Ø for MgCl 2 , MgSO 4 , and Mg(B 6 O 7 )(OH) 6 , the mixed ion-interaction parameters q Cl , B 6 O 10 , q SO 4 , B 6 O 10 , Y Mg , Cl , B 6 O 10 , Y Mg , SO 4 , B 6 O 10 , the average equilibrium constants (ln K aver ) of solids in the systems and the Debye-Hückel parameter A Ø were fitted. Using the Pitzer parameters and the average equilibrium constants of solids at equilibrium, the solubilities of the two systems at 323.15 K have been calculated. Comparisons between the calculated and experimental results show that the predicted solubilities agree well with experimental data. Content Type Journal Article Category Physical Chemistry of Solutions Pages 1526-1532 DOI 10.1134/S0036024412100160 Authors Ling-zong Meng, School of Chemistry and Chemical Engineering, Linyi University, Linyi, 276005 China Tian-long Deng, Tianjin Key Laboratory of Marine Resources and Chemistry, Tianjin University of Science and Technology, Tianjin, 300457 China Ya-fei Guo, Tianjin Key Laboratory of Marine Resources and Chemistry, Tianjin University of Science and Technology, Tianjin, 300457 China Dan Li, School of Chemistry and Chemical Engineering, Linyi University, Linyi, 276005 China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The melting of water frozen preliminarily at 180 K in a free internal volume of water-swollen hypercrosslinked polystyrene networks with degrees of crosslinking ranging from 43 to 500% is studied by NMR. It is found that ice melts within a narrow range of low temperatures, 195–225 K, demonstrating that the pores in the networks are small and uniform in size. It is, however, impossible to calculate the pore size via the Gibbs-Thomson equation, since the structure of water (and hence its properties) depend on a sample’s rate of freezing. We conclude that the activation of the orientational motions of water molecules starts to manifest itself already at 200 K; upon reaching 220–230 K, the total mobility of water molecules is due largely to translational motions with an activation energy of 27–28 kJ/mol. Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 1588-1594 DOI 10.1134/S0036024412100020 Authors T. A. Babushkina, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia T. P. Klimova, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia M. P. Tsyurupa, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia Z. K. Blinnikova, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia V. A. Davankov, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    It is found that nano- and microcrystals of a number of compounds grown in ion-free vapor of high supersaturation acquire electric charge. The electrophoretic mobility of these crystals changes, as is demonstrated by the data concerning aerosols formed in cooling the vapor above boiling melts of a number of substances (boiling temperature, 500–1800 K) placed into a 300 K carrier gas. Nano- and microparticles assembled into aggregates are found in flows of the cooled vapor. It is found that the application of an electric field with an intensity of 150–1000 V/cm induces the movement of particles toward the negatively charged electrode at a rate of 5–15 cm/s, the speed of their movement being related linearly to the field intensity and corresponding to the presence of ∼10 3 charge carriers per every particle. It is established that the experimental data are in accordance with the assumption that the growth of each particle results in the decomposition of vapor molecules adsorbed by the particle into ions with the nonequivalent liberation of cations and anions into vapor; i.e., an adsorption-ionization-desorption route for the charging of growing particles is discovered. Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 1577-1582 DOI 10.1134/S0036024412100184 Authors I. V. Melikhov, Department of Chemistry, Moscow State University, Moscow, 119992 Russia N. B. Mikheev, A. N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, 119991 Russia V. A. Lavrikov, A. N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, 119991 Russia A. N. Kamenskaya, A. N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, 119991 Russia S. A. Kulyukhin, A. N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    Internal rotation is studied in n -mononitroalkanes, CH 3 (CH 2 ) n NO 2 , n ≤ 7, with the use of the B3LYP/6-311++G(3 df , 3 pd ) and MP2/6-311++G(3 df , 3 pd ) models. Conformations are investigated, and 36 potential functions ( V (φ)) for all rotations are found. It is shown that as the hydrocarbon chain becomes longer, the potential functions that describe particular molecular fragments change only negligibly beginning from a certain n . Such dependences of V (φ) are presented in the form of generalized functions with averaged coefficients ( V (φ) av ). The V (φ) av values can be recommended for use in simulations. In molecules with n ≥ 2, the phenomenon of “top interactions” (“movement interactions”) and the gauche effect (the equality between the total energies of gauche + , gauche − , and trans -conformers) are observed. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1549-1556 DOI 10.1134/S003602441210024X Authors V. V. Turovtsev, Tver State Medical Academy, Tver, 170642 Russia M. Yu. Orlov, Tver State University, Tver, 170100 Russia R. V. Turovtsev, Tver State University, Tver, 170100 Russia Yu. D. Orlov, Tver State University, Tver, 170100 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The molecular structure of axial and equatorial conformer of the 1-bromo-1-silacyclohexane molecule, CH 2 (CH 2 CH 2 ) 2 SiH-Br, as well as thermodynamic equilibrium between these species are investigated by means of gas-phase electron diffraction and quantum chemistry on the MP2(full)/SDB-AUG-cc-PVTZ level of theory. It is revealed that according to electron diffraction data, the compound exists in the gasphase as a mixture of conformers possessing the chair conformation of the six-membered ring and C s symmetry and differing in the axial and equatorial position of the Si-Br bond (ax. = 80(5) mol %, eq. = 20(7) mol %) at 352 K, that corresponds to the value of A = ( G ax ○ − G eq ○ ) = −0.82(32) kcal/mol. It is found that observed data agree well with theoretical ones. Using Natural Bond Orbital (NBO) analysis it is revealed that axial conformer of 1-bromo-1-silacyclohexane molecule is an example of the stabilization of the form that is unfavorable from the point of view of steric effects and effects of conjugations. It is concluded that stabilization is achieved due to electrostatic interactions. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1563-1566 DOI 10.1134/S0036024412100044 Authors A. V. Belyakov, St. Petersburg State Technological Institute, Moskovskii pr. 26, Saint-Petersburg, 190013 Russia A. A. Baskakov, St. Petersburg State Technological Institute, Moskovskii pr. 26, Saint-Petersburg, 190013 Russia V. N. Naraev, St. Petersburg State Technological Institute, Moskovskii pr. 26, Saint-Petersburg, 190013 Russia A. N. Rykov, Department of Chemistry, Moscow State University, Moscow, Russia H. Oberhammer, Institut für Physikalische und Theoretische Chemie, Universität Tübingen, Tübingen, Germany I. Arnason, Science Institute, University of Iceland, Dunhaga 3, IS-107 Reykjavik, Iceland S. O. Wallevik, Science Institute, University of Iceland, Dunhaga 3, IS-107 Reykjavik, Iceland Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    An improved semiempirical model for determining the hydration free energy of neutral nonpolar compounds is presented. The model is based on a combination of the RISM approach of the integral equation theory and empirical correlations. It is demonstrated that the developed model has high predictive ability for alkanes, alkenes, and dienes (present only in the test set of compounds). It is concluded that this semiempirical model can be applied in estimating the hydration free energy of more complicated structures based on saturated and nonsaturated aliphatic hydrocarbons. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1557-1562 DOI 10.1134/S0036024412100196 Authors E. L. Ratkova, Max Planck Institute for Mathematics in the Sciences, 04103 Leipzig, Germany Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    Monometallic nanocomposites are obtained with the use of supercritical carbon dioxide (fluid technique) and metal-vapor synthesis (MVS), while bimetallic nanocomposites of Pt and Au noble metals and γ-Al 2 O 3 oxide matrix are synthesized by a combination of these two methods. The structures, concentrations, and chemical states of metal atoms in composites are studied by means of small-angle X-ray scattering (SAXS), transparent electron microscopy (TEM), X-ray fluorescent analysis (XFA), and X-ray photoelectron spectroscopy (XPS). The neutral state of metal atoms in clusters is shown by XPS and their size distribution is found according to SAXS; as is shown, it is determined by the pore sizes of the oxide matrices and lies in the range of 1 to 50 nm. The obtained composites manifest themselves as effective catalysts in the oxidation of CO to CO 2 . Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 1602-1608 DOI 10.1134/S0036024412100214 Authors E. E. Said-Galiev, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia A. Yu. Vasil’kov, Department of Chemistry, Moscow State University, Moscow, 119992 Russia A. Yu. Nikolaev, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia A. I. Lisitsyn, Department of Chemistry, Moscow State University, Moscow, 119992 Russia A. V. Naumkin, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia I. O. Volkov, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia S. S. Abramchuk, Department of Chemistry, Moscow State University, Moscow, 119992 Russia O. L. Lependina, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia A. R. Khokhlov, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia E. V. Shtykova, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Moscow, 117333 Russia K. A. Dembo, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Moscow, 117333 Russia C. Erkey, Department of Chemical and Biological Engineering, Koc University, Istanbul, 34450 Turkey Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The thermal behavior of a mixture of fullerites C 60/70 was studied by X-ray diffraction and IR and UV spectroscopy. The temperature range in which the molecular and crystal states degrade was determined (825–875°C in a CO medium). In the C 60/70 mixture, fullerenes decomposed at lower temperatures than in pure C 60 and C 70 ; the decomposition temperature depended on the impurity (oxygen and solvent) content. Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 1121-1127 DOI 10.1134/S0036024412070205 Authors R. M. Nikonova, Physicotechnical Institute, Ural Branch, Russian Academy of Sciences, Izhevsk, Russia M. A. Merzlyakova, Udmurt State University, Izhevsk, Russia V. I. Lad’yanov, Physicotechnical Institute, Ural Branch, Russian Academy of Sciences, Izhevsk, Russia V. V. Aksenova, Physicotechnical Institute, Ural Branch, Russian Academy of Sciences, Izhevsk, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 7

Description:    Relative energies (by MP4(SQTQ)/def2-TZVPP) for 13 tautomeric conformers of 5-chlorouracyl in the gas phase and in solution with consideration of nonspecific solvation in water are calculated. The geometrical parameters of the calculated conformers are analyzed. A stability series of tautomers with respect to the diketo form is obtained. It is shown that nonspecific solvation leads to changes in the stability series. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1104-1108 DOI 10.1134/S0036024412070151 Authors T. I. Lukmanov, Bashkir State University, Ufa, 450074 Russia G. S. Abdrakhimova, Institute of Organic Chemistry, Ufa Science Center, Russian Academy of Sciences, Ufa, 450054 Russia E. M. Khamitov, Bashkir State University, Ufa, 450074 Russia S. P. Ivanov, Institute of Organic Chemistry, Ufa Science Center, Russian Academy of Sciences, Ufa, 450054 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 7

Description:    The electronic structure of the acetaldehyde molecule was studied by the ultrasoft X-ray emission method with the use of quantum-chemical calculations. The O K α and C K α spectra of the compound in the gas phase were obtained. Quantum-chemical calculations were performed at the RHF/6-311++G** level. The calculation results were used to construct theoretical X-ray spectra. The experimental spectra are interpreted. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1079-1083 DOI 10.1134/S0036024412070059 Authors N. V. Davydova, Novosibirsk State Pedagogical University, Novosibirsk, Russia V. D. Yumatov, Novosibirsk State Pedagogical University, Novosibirsk, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 7

Description:    In the framework of “quantum theory of atoms in molecule” (QTAIM) was distribution of electronic density analyzed and inductive effect studied in trans - and gauche -isomers of n -mononitroalkanes CH 3 (CH 2 ) n NO 2 with n ≤ 8. Influence of NO 2 is demonstrated to spread on the four neighboring NO 2 groups. Association of gauche-effect with the electronic density distribution has been given adequate consideration. Definitions were formulated for the standard NO 2 group and perturbed CH 2 groups. It has been suggested the refinements of additive procedures for properties calculation of n -nitroalkanes as well as of big molecules containing the nitroalkane substituents. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1073-1078 DOI 10.1134/S0036024412070308 Authors V. V. Turovtsev, Tver State University, Tver, Russia M. Yu. Orlov, Tver State University, Tver, Russia P. V. Turovtsev, Tver State University, Tver, Russia Yu. D. Orlov, Tver State University, Tver, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 7

Description:    It is noted that the development of semiconductor SiC-electronics is prevented by a low quality of grown silicon carbide single crystals. It is found that structural defects of a substrate penetrating into an epitaxial layer upon subsequent homoepitaxial growth can considerably degrade a device’s characteristics. We investigate the effect of the deformation of a hexagonal SiC monolayer on vacancy stability and material properties, and study the processes of silicon and carbon adatom migration over a surface of SiC. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1091-1095 DOI 10.1134/S0036024412070138 Authors A. A. Kuzubov, Siberian Federal University, Krasnoyarsk, 660041 Russia N. S. Eliseeva, Siberian Federal University, Krasnoyarsk, 660041 Russia P. O. Krasnov, Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036 Russia F. N. Tomilin, Siberian Federal University, Krasnoyarsk, 660041 Russia A. S. Fedorov, Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036 Russia A. V. Tolstaya, Siberian Federal University, Krasnoyarsk, 660041 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 7

Description:    The dehydrogenation of propanol-2 on sodium-zirconium phosphates (NZP) with the composition Na 1 − 2 x M x Zr 2 (PO 4 ) 3 ( x = 0.125 and 0.25) in which Na + ions were replaced by M 2+ = Co 2+ , Ni 2+ , and Cu 2+ ions was studied. The experimental reaction activation energy E a decreased while transition through the T * = 310−340°C temperature; above this temperature, the electrophysical and crystallographic properties of the material changed. These changes were explained by the reversible transfer of Me 2+ ions from position M1 to M2 in the NZP lattice. Me 2+ centers with different alcohol adsorption forms at T 〈 T * (one-point) and T 〉 T * (two-point) participated in the dehydrogenation reaction. For the first form, E a and the logarithm of the preexponential factor linearly correlated with the ionic radius of M 2+ . The activity of M-NZP catalysts altered in repeated experiments and in cases when the direction of temperature variations changed. Content Type Journal Article Category Chemical Kinetics and Catalysis Pages 935-941 DOI 10.1134/S0036024412060210 Authors E. I. Povarova, Peoples Friendship University, ul. Miklukho-Maklaya 6, Moscow, 117198 Russia A. I. Pylinina, Peoples Friendship University, ul. Miklukho-Maklaya 6, Moscow, 117198 Russia I. I. Mikhalenko, Peoples Friendship University, ul. Miklukho-Maklaya 6, Moscow, 117198 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6

Description:    Fragments of the phase diagram of the H 2 O-2-C 4 H 9 OH-NaCl system were studied experimentally at 298 and 313 K. The thermodynamic properties of sodium chloride in three-component solutions with ionic strengths up to 1.9 mol/kg and alcohol content in the solvent 4.97 and 10 wt % were measured at 298 and 323 K by the electromotive force method with ion-selective electrodes. The eNRTL (electrolyte Non-Random Two-Liquids) model parameters correctly describing the results of electrochemical measurements of the partial properties of NaCl and phase equilibria in the water-2-butanol-sodium chloride ternary system and binary subsystems constituting it were determined. The isothermal sections of the phase diagram of the H 2 O-2-C 4 H 9 OH-NaCl system were calculated using the method of convex hulls implemented in the TernAPI package. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 899-907 DOI 10.1134/S0036024412060301 Authors E. S. Veryaeva, Faculty of Chemistry, Moscow State University, Moscow, Russia A. G. Bogachev, Faculty of Chemistry, Moscow State University, Moscow, Russia D. I. Shishin, Faculty of Chemistry, Moscow State University, Moscow, Russia A. L. Voskov, Faculty of Chemistry, Moscow State University, Moscow, Russia S. N. Igumnov, Faculty of Chemistry, Moscow State University, Moscow, Russia M. N. Mamontov, Faculty of Chemistry, Moscow State University, Moscow, Russia I. A. Uspenskaya, Faculty of Chemistry, Moscow State University, Moscow, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6

Description:    Enthalpies of the interaction of protonated dopamine with a hydroxide ion in water-ethanol mixtures in the concentration range of 0–0.8 EtOH mole fractions are measured calorimetrically. The neutralization process of dopamine hydrochloride is shown to occur endothermally in solvents with an ethanol concentration of ≥0.5 mole fractions. Standard thermodynamic characteristics (Δ r H ○ , Δ r G ○ , and Δ r S ○ ) of the first-step acid dissociation of dopamine hydrochloride in solutions are calculated with regard to the autoprotolysis enthalpy of binary solvents. It is found that dissociation enthalpies vary within 9.1–64.8 kJ/mol, depending on the water-ethanol solvent composition. Content Type Journal Article Category Physical Chemistry of Solutions Pages 959-964 DOI 10.1134/S0036024412060155 Authors S. F. Ledenkov, Ivanovo State University of Chemistry and Technology, Ivanovo, 153000 Russia V. N. Vandyshev, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia A. S. Molchanov, Ivanovo State University of Chemistry and Technology, Ivanovo, 153000 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6

Description:    Regularities of sorption extraction of platinum(II, IV) and rhodium(III) by anion exchangers of various physical and chemical structure in the presence of hydrochloric media were studied. It is established that AM-2B, Purolite A 500, and Purolite S 985 ionites adsorb complex anions of platinum metals employing mixed mechanism. A high affinity of the studied anionites for the studied complex anions of platinum and rhodium is established. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 1018-1024 DOI 10.1134/S0036024412060192 Authors A. M. Mel’nikov, Institute of Nonferrous Metals and Material Science, Siberian Federal University, Krasnoyarsk, 660041 Russia O. N. Kononova, Institute of Chemistry and Chemical Technology, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660049 Russia N. I. Pavlenko, Institute of Chemistry and Chemical Technology, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660049 Russia A. S. Krylov, Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6

Description:    Association constants for solutions of electrolytes in N -methylpyrrolidone (MP) and the MP-water mixed solvent at 298.15 K are calculated. It is shown that, over a wide range of concentrations, concentration dependences of apparent molar heat capacities and apparent molar volumes of the electrolytes in MP and MP-water mixtures are described adequately in terms of equilibria between ions and ion pairs of a single type in the solution. Content Type Journal Article Category Short Communications Pages 1038-1040 DOI 10.1134/S0036024412060258 Authors S. N. Solov’ev, Mendeleev University of Chemical Technology, Moscow, 125047 Russia A. N. Novikov, Novomoskovsk Institute, Mendeleev University of Chemical Technology, Novomoskovsk, 301665 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6

Description:    A molecular dynamic investigation of self-diffusion coefficients of helium and water in aqueous NaCl solution is performed. To understand the nonlinear behavior of the self-diffusion coefficients, a number of structural characteristics (radial distribution functions, hydrogen bond network topology) are calculated. The electrolyte concentration range is discussed in which a local increase in helium self-diffusion coefficient is observed. It is shown that this behavior is caused by a breakdown of the network of hydrogen bonds due to competition between ion positions in the states of solvent-separated and contact pairs. Content Type Journal Article Category Physical Chemistry of Solutions Pages 974-978 DOI 10.1134/S003602441206012X Authors D. V. Ivlev, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia M. G. Kiselev, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6

Description:    Kinetic studies of hydrogen absorption by porous nickel catalyst establish that there are three regions on kinetic curves of the process differing in their regularities of adsorption. The dependence of the observed rate of hydrogen absorption on the adsorbate amount is formally described by a first order kinetic equation, and the absorption rate constants corresponding to distinct parts of the kinetic curve differ by 1–2 orders of magnitude. The obtained data are explained using the concept that hydrogen adsorption on nickel active centers proceeds with three forms of adsorption. Content Type Journal Article Category Chemical Kinetics and Catalysis Pages 953-958 DOI 10.1134/S0036024412060271 Authors M. V. Ulitin, Ivanovo State University of Chemical Technology, Ivanovo, 153460 Russia Yu. E. Romanenko, Ivanovo State University of Chemical Technology, Ivanovo, 153460 Russia O. V. Lefedova, Ivanovo State University of Chemical Technology, Ivanovo, 153460 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6

Description:    Binuclear hydride centers containing two Zr(IV) atoms are suggested as promising catalysts for the hydrogenolysis of alkanes under mild conditions ( T 〈 450 K, p ∼ 1 atm). Reactions of model compounds L 2 (H)Zr(X) 2 Zr(H)L 2 (X = H, L = OSi≡ ( 4a ), X = L = OMe ( 4d )), L(H)Zr(O) 2 Zr(H)L (L = OSi≡ ( 4b ), Cp( 4c )) and (≡SiO) 2 (H)Zr-O-Zr(H)(OSi≡) 2 ( 4e and 4f ) with the propane molecule were studied using the density functional theory method. The results show that centers of the 4a, 4e , and 4f types and especially 4b are promising catalysts of the hydrogenolysis of alkanes due to a high degree of unsaturation of two Zr atoms and their sequential participation in the splitting of the C-C bond and hydrogenation of ethylene formed as a result of splitting. Content Type Journal Article Category Chemical Kinetics and Catalysis Pages 942-952 DOI 10.1134/S0036024412060283 Authors L. Yu. Ustynyuk, Department of Chemistry, Moscow State University, Moscow, Russia A. S. Fast, Department of Chemistry, Moscow State University, Moscow, Russia Yu. A. Ustynyuk, Department of Chemistry, Moscow State University, Moscow, Russia V. V. Lunin, Department of Chemistry, Moscow State University, Moscow, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6

Description:    Quantum-chemical calculations of the thermodynamic characteristics of hydrogenation of nitrobenzoic acid isomers and nitrophenol in the gas phase and also in aqueous and alcoholic media were performed. Correlation dependences between the calculated Δ r G 298 ○ values and rate constants for the reaction in various media were obtained. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 908-912 DOI 10.1134/S003602441205024X Authors Yu. V. Minenkov, Ivanovo State University of Chemical Technology, Ivanovo, Russia O. V. Lefedova, Ivanovo State University of Chemical Technology, Ivanovo, Russia I. V. Smirnova, Ivanovo State University of Chemical Technology, Ivanovo, Russia M. P. Nemtseva, Ivanovo State University of Chemical Technology, Ivanovo, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6

Description:    Rigorous calculations and a detailed analysis of the free energies of hydration were performed using the RISM (reference interaction site model) approach for 96 compounds of various chemical natures. A comparison of all the existing models for calculation of hydration free energy, including models that use corrections and semiempirical parameters, was performed for the first time. The applicability ranges of all the models under consideration were determined. It was shown that the PWC model based on jointly using the RISM and chemoinformatics approaches gave most accurate hydration free energy values. This model allows the free energy of hydration to be predicted with high accuracy and, at the same time, does not require the use of substantial computer resources. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 992-998 DOI 10.1134/S0036024412060222 Authors E. L. Ratkova, Max Plank Institute for Mathematics in Sciences, Leipzig, Germany Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6

Description:    The density functional theory method was used to perform quantum-chemical modeling of the mechanisms of η 2 ,η 2 -intraring (Intra-HR) and η 2 ,η 2 -interring (Inter-HR) haptotropic rearrangements for μ 2 complexes of naphthalene with rhodium, ruthenium, and osmium. The structure of transition states and intermediates was studied, and the energy parameters of haptotropic rearrangements in these complexes were determined. We used the PBE functional, the TZV2p three-exponential basis set for valence electrons, and the SBK-JC relativistic pseudopotential for core electrons. η 2 ,η 2 Intra-HR was found to occur inside the aromatic ring of η 2 naphthalene complexes without going outside it through intermediates and transition states with η n structures ( n = 1, 2). Inter-HR occurred as metal replacements on the periphery of the naphthalene ligand through intermediates and transition states with η n structures ( n = 1, 2, 3) from one ring into another. The calculated activation barriers for η 2 ,μ 2 Intra-HR and η 2 ,η 2 Inter-HR in the complexes studied closely agree with their experimental values. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 979-986 DOI 10.1134/S0036024412060209 Authors Yu. F. Oprunenko, Department of Chemistry, Moscow State University, Moscow, Russia I. P. Gloriozov, Department of Chemistry, Moscow State University, Moscow, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6

Description:    Opal-like materials based on tin dioxide were prepared, and their structural and sensor characteristics were studied. The optical transmission spectra of opal-like structures based on SnO 2 were recorded, and the volume fraction occupied in them by tin dioxide was estimated. It was shown that structures based on SnO 2 contained a photon stop-zone in the visible spectrum range. The sensor properties of the materials toward CO and H 2 were studied over the temperature range 375−425°C. The SnO 2 samples studied had much higher sensitivity to CO compared with SnO 2 materials without opal-like structures. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 987-991 DOI 10.1134/S0036024412060064 Authors E. A. Bondarenko, Karpov Research Institute of Physical Chemistry, ul. Vorontsovo pole 10, Moscow, 105064 Russia S. A. Bondarenko, Karpov Research Institute of Physical Chemistry, ul. Vorontsovo pole 10, Moscow, 105064 Russia N. I. Kargin, Moscow State Institute of Engineering Physics (National Research Nuclear University), Kashirskoe sh. 31, Moscow, 115409 Russia V. F. Gromov, Karpov Research Institute of Physical Chemistry, ul. Vorontsovo pole 10, Moscow, 105064 Russia T. V. Belysheva, Karpov Research Institute of Physical Chemistry, ul. Vorontsovo pole 10, Moscow, 105064 Russia E. Yu. Spiridonova, Karpov Research Institute of Physical Chemistry, ul. Vorontsovo pole 10, Moscow, 105064 Russia L. V. Mikhnev, North-Caucasus State Technical University, Stavropol, Russia L. I. Trakhtenberg, North-Caucasus State Technical University, Stavropol, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6

Description:    Cathodically initiated amination of anisole has been performed with the Ti(IV)-NH 2 OH system in aqueous solutions of 4 M H 2 SO 4 containing high concentration of acetic acid or acetonitrile. In electrolyses performed to reach full conversion of hydroxylamine, the isomeric anisidines obtained (2 para / ortho ∼ 3.9) with total yields referred to the current and amino radical source exceeded 80%. Content Type Journal Article Category Short Communications Pages 1033-1034 DOI 10.1134/S0036024412060179 Authors Yu. A. Lisitsyn, Butlerov Institute of Chemistry, Kazan Federal University, Kazan, 420008 Russia A. V. Sukhov, Butlerov Institute of Chemistry, Kazan Federal University, Kazan, 420008 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6

Description:    The distribution of model oxygen-containing organic nonelectrolytes in n -hexane-aqueous solutions of mineral salts (KF, (NH 4 ) 2 SO 4 , K 2 CO 3 , K 3 PO 4 ) and lower alcohol-saturated aqueous solutions of salt (KF, K 2 CO 3 , K 3 PO 4 ) systems are studied at a temperature of 20 ± 1°C. Increments of the methylene and functional groups of organic nonelectrolyte of partition constants logarithm are calculated. It is shown that the nature of the salting-out effect primarily involves strengthening of the salt solution’s structure and growth of the methylene group increment. A comparative characteristic of various salts according to the degree of their structuring effect and the effectiveness of the salting-out of organic nonelectrolytes from aqueous solutions is given. Content Type Journal Article Category Physical Chemistry of Solutions Pages 965-968 DOI 10.1134/S0036024412060167 Authors S. M. Leschev, Belarussian State University, Minsk, 220050 Belarus M. F. Zayats, RUC Institute of Plant Protection, Priluki, Minsk region, 223011 Belarus Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6

Description:    Sr + + H 2 O ↔ SrOH + + H equilibrium was studied spectrophotometrically. This reaction occurs in natural gas combustion products. Its enthalpy Δ r H ○ (0) = 61.4 ± 2.8 kJ/mol and bond energy D 0 (Sr + -OH) = 432.6 ± 2.8 kJ/mol were determined using the third law of thermodynamics. The experimental data on this reaction obtained earlier in hydrogen flames, Δ r H ○ (0) = 55.3 ± 10.6 and D 0 (Sr + -OH) = 438.7 ± 10.6 kJ/mol, were interpreted anew. The D 0 (Sr + -OH) = 432.8 ± 2.7 kJ/mol value was eventually obtained. Content Type Journal Article Category Chemical Kinetics and Catalysis Pages 920-928 DOI 10.1134/S0036024412060052 Authors V. N. Belyaev, Ivanovo State University of Chemical Technology, Ivanovo, Russia N. L. Lebedeva, Ivanovo State University of Chemical Technology, Ivanovo, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6

Description:    The physicochemical characteristics of carbon sorbents are investigated. Electron microscopy data for the sorbent and separated lipoprotein complex are presented. It is found that the obtained carbon sorbent possess high porosity. Nanoporous carbon sorbents for the chromatography of molecular-sieve markers are obtained and tested. The applicability of nanoporous carbon sorbents for separation of lipoprotein complexes (LPC) is investigated. Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 1004-1007 DOI 10.1134/S0036024412060143 Authors A. R. Kerimkulova, Aitkhozhin Institute of Molecular Biology and Biochemistry, Almaty, 480012 Kazakhstan B. B. Mansurova, Institute of Combustion Problems, Al-Farabi Kazakh National University, Almaty, 050012 Kazakhstan M. K. Gil’manov, Aitkhozhin Institute of Molecular Biology and Biochemistry, Almaty, 480012 Kazakhstan Z. A. Mansurov, Institute of Combustion Problems, Al-Farabi Kazakh National University, Almaty, 050012 Kazakhstan Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6

Description:    The stoichiometric coefficients of inhibition and rate constants for the reaction of several terpenephenols (isocamphyl substituted phenols) with ethylbenzene peroxy radicals were measured. Their reactivity was found to increase as the number of alkyl substituents grew and decreased with an o -alkoxyl compared with o -alkyl substituent because of the formation of an intramolecular H-bond. In spite of similar antiradical activities of terpenephenols with isocamphyl and isobornyl substituents, the reactivities of phenoxyl radicals formed from them in the interaction with sterically hindered phenol molecules are substantially different. They are higher for isocamphylphenols with substituents turned with respect to the aromatic ring plane. Content Type Journal Article Category Chemical Kinetics and Catalysis Pages 929-934 DOI 10.1134/S0036024412050238 Authors L. I. Mazaletskaya, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 119334 Russia N. I. Sheludchenko, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 119334 Russia L. N. Shishkina, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 119334 Russia A. V. Kutchin, Institute of Chemistry, Komi Scientific Center, Ural Branch, Russian Academy of Sciences, Syktyvkar, Russia I. V. Fedorova, Institute of Chemistry, Komi Scientific Center, Ural Branch, Russian Academy of Sciences, Syktyvkar, Russia I. Yu. Chukicheva, Institute of Chemistry, Komi Scientific Center, Ural Branch, Russian Academy of Sciences, Syktyvkar, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 6