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Absolute Porosity Analysis in Carbon Allotropic Nanofluids: A Sankar–Swapna Model Approach Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-04 M. S. Swapna, S. Sreejyothi, S. Sankararaman
Abstract Porous materials have gained significant attention in recent years as a class of material exhibiting interesting chemical and physical properties. The existing methods of porosity analysis have limitations that prevent absolute porosity measurement. Hence, a technique independent of surface physical properties alone can give the absolute porosity of the material. The porosity greatly influences
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Investigation of Phase Formation and Luminescence in Na 3 REE(PO 4 ) 2 –Na 3 REE(VO 4 ) 2 (REE = Gd, Y) Systems Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-04 M. A. Ryumin, I. S. Pikulin, A. V. Khoroshilov, S. A. Kozyukhin, K. S. Gavrichev
Abstract The phase formation in Na3REE(PO4)2–Na3REE(VO4)2 (REE = Gd, Y) systems in the 873–1573 K temperature range was investigated by XRD and DSC methods. Formation of two solid solutions based on both compounds was revealed. Endothermic effects corresponding to structural phase transformations and melting of samples were registered.
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Calculation of Energy Parameters for Interactions of Nd(III) and Pr(III) with DL-Serine by Using Their Absorption Spectra As a Probe in the Presence and Absence of Zn(II) in Different Solvents Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-04 Ramananda Singh Naorem, Dhritiman Borgohain, N. Mohondas Singh
Abstract In this study, the energy parameters such as Slater–Condon (FK) factor, Lande spin-orbit coupling constant (\({{\xi }_{{4f}}}\)), nephelauxetic ratio (β), bonding parameter (b1/2), and percent covalency (δ), have been evaluated involving the interaction between Nd(III) and Pr(III) with DL-serine by using their absorption spectra as a probe. The effect of Zn(II) was also investigated on their
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High-Temperature Heat Capacity of Pb 9 R(GeO 4 ) 3 (VO 4 ) 3 (R = La, Pr, Nd, Sm) Apatites Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-04 L. T. Denisova, E. O. Golubeva, V. M. Denisov, N. V. Belousova, L. G. Chumilina
Abstract The apatite-like Pb9Pr(GeO4)3(VO4)3 and Pb9Sm(GeO4)3(VO4)3 compounds were prepared by solid-phase synthesis using oxides as starting chemicals: PbO, Pr2O3 (Sm2O3), GeO2, and V2O5. The successive annealing was carried out at 773–1073 K in the air. The effect of rare-earth elements on the structure of the Pb9R(GeO4)3(VO4)3 (R = La, Pr, Nd, Sm) apatites and basic thermodynamic functions was investigated
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Dynamics Simulation of Interactions between Pyrrol-2-One−Triazole Hybrids and HIV-1 Protease Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-04 Bin Wang, Xiaorong Wang, Shijia Zhou, Yu Fan, Xingliang Xun, Xin Liu
Abstract To explore the binding mechanism between pyrrol-2-one−triazole hybrids and HIV-1 protease, the AutoDock software was used for molecular docking between 24 types of pharmacoactive hybrids as ligands and HIV-1 protease as a receptor. Subsequently, the parameters regarding the binding of the ligand and the receptor, such as root mean square deviation (RMSD), hydrogen bond, etc. were analyzed
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Complexation Reactions between N , N '-Diethyl- N , N '-Difluorophenyl-2,2'-Bipyridyl-6,6-Dicarboxamides with Europium in Ethanol: Spectrophotometric and Isothermal Titration Calorimetry Studies Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-04 Ts. Sumyanova, N. Borisova, A. Ivanov, T. Usacheva, D. Kabirov, D. Batov
Abstract In this work, we studied the thermodynamic parameters of the complexation reaction between europium and N,N '-diethyl-N,N '-difluorophenyl-2,2'-bipyridyl-6,6'-dicarboxamides in ethanol. The complexation reaction lead to one complex particle with 1 : 1 metal : ligand composition. Spectrophotometric and calorimetric titration methods were used for determination of the stability of complexes
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Study of Amoxicillin Adsorption on the Silanized Multiwalled Carbon Nanotubes: Isotherms, Kinetics, and Thermodynamics Study Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-04 Elham Ahangaran, Hossein Aghaie, Reza Fazaeli
Abstract In this research, multiwalled carbon nanotubes (MWCNTs) were firstly oxidized with HNO3/H2SO4 mixture and then functionalized with silane groups and were used for the removal of amoxicillin (AMX) as one of the most consumed antibiotics from the solution media. In addition, NH4Cl-induced activated carbon (NAC) was also prepared as another adsorbent. Then the adsorption process was investigated
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Structural, Phonon, Electronic and Thermoelectric Properties of Zr 0.25 Ti 0.75 GeSb Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-04 A. Fazeli Kisomi, B. Nedaee-Shakarab, A. Boochani, H. Akbari, S. J. Mousavi
Abstract This paper explores structural, phonon, electronic and thermoelectric properties of Zr0.25Ti0.75GeSb. By doping 0.25 Zr to TiGeSb the space group of this compound changes to P4/mm. Lattice constants and bulk modulus demonstrate relative increase compared to TiGeSb. This increment is low and expected. Furthermore, phonon calculations of Zr0.25Ti0.75GeSb were carried out by Quantum Espresso
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Performance of Fe 2 P/LiFePO 4 /C Composites Synthesized by a Novel and Facile Method Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-04 Juan Wang, Shuang Zhang, Zhong-Bao Shao, Hong-Qiang Ru, Shu-Yan Zang, Hua Shen
Abstract A novel and facile one-pot method, named high-temperature high-energy mechanical force (HTHEMF), was successfully used to synthesize the Fe2P/LiFePO4/C composites. In this method, the combination of the high-energy mechanical force with the high-temperature not only simplified the synthesis process, but also reduced the temperature and time of the calcinations process. The temperature and
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Enhanced Electrocatalytic Activity of Thiophene-Substituted Asymmetric Porphyrin Film for Electrochemical Determination of Dopamine Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-04 Sadik Cogal, Aysegul Oksuz
Abstract Thiophene substituted porphyrin derivative was synthesized and investigated. The porphyrin derivative was characterized via MALDI-MS, 1H NMR, FT-IR, and cyclic voltammetry methods. The poly-porpyrin (PPor) film was electrochemically deposited on a glassy carbon electrode (GCE) via cyclic voltammetry in phosphate buffer solution (PBS). The electrocatalytic activity of the polymeric porphyrin
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Erratum to: Interaction between Dioxane and Nanocluster Polyoxomolybdates and Their Composites Containing Water-Soluble Polymers Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 A. A. Ostroushko, L. V. Adamova, K. V. Grzhegorzhevskii, E. V. Koveza
erratum
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Using the Bidispersion Model to Describe the Kinetics of the Sorption of Cholesterol by Molecular Imprinted Organo-Inorganic Sorbents Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 O. A. Pisarev, A. A. Osipenko, I. S. Garkushina
Abstract The bidispersion model is adapted to study the kinetics of the sorption of cholesterol by organo-inorganic molecularly imprinted sorbents and an unimprinted analog of them.
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100 Years of Physical and Chemical Studies by Ural Federal University Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 V. F. Markov, V. A. Cherepanov
October 2020 marks the 100th anniversary of the creation of Yeltsin Ural Federal University. Nowadays, the University has two chairs of physicochemical profile: the Chair of Physical and Colloid Chemistry and the Chair of Physical and Inorganic chemistry. Each has its own rich history and traditional areas of scientific research.
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Thermal Expansion and Conductivity of Sm 0.9 Ca 1.1 Fe 1 – y Co y O 4 – δ Solid Solutions Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 N. E. Volkova, A. P. Galayda, A. I. Dyagileva, L. Ya. Gavrilova, V. A. Cherepanov
Abstract Complex oxides Sm0.9Ca1.1Fe1 − yCoyO4 − δ (y = 0, 0.7) are synthesized in air at 1100°С using the glycerol-nitrate technique. The temperature dependences of the total electrical conductivity, Seebeck coefficient, and thermal expansion of the compositions Sm0.9Ca1.1Fe1 − yCoyO4 − δ (y = 0, 0.7) are studied in the 25–1100°C temperature range and at \({{P}_{{{{{\text{O}}}_{2}}}}} = 0.21\) atm
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Monometallic Copper Catalysts for the Hydrogenation of 5-Hydroxymethylfurfural Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 E. A. Redina, K. V. Vikanova, G. I. Kapustin
Abstract A catalytic system 3%Cu/CeO2–ZrO2 has been developed that allows the selective hydrogenation of 5-hydroxymethylfurfural to 2,5-bis(hydroxymethyl)furan with conversion of 70% and selectivity of 100% in 2 h at 170°C and hydrogen pressure of 10 atm. During the work, the effect of the amount of copper in the catalyst, its phase composition as well as the technique of copper deposition on the activity
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Viscometric and Densimetric Study of Water–PEG–KBr Systems Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 E. A. Masimov, B. G. Pashayev, M. R. Rajabov
Abstract The dynamic viscosity and density of a water–PEG–KBr system are measured in the ranges of 293.15–323.15 K and 0–0.001 mol parts. Polyethylene glycol samples with average molecular weights of 1000, 1500, 3000, 4000, and 6000 g/mol are used. The concentration of KBr is 0.01 mol parts. The activation parameters of viscous flow (Gibbs energy, enthalpy, and entropy) and the partial molar volume
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Kinetics of the Oxidative Degradation of KU-2×8 Cation-Exchange Resin Using Hydrogen Peroxide Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 M. M. Kozlova, V. F. Markov, L. N. Maskaeva, M. I. Smol’nikov, S. D. Savinykh
Abstract Kinetics of the oxidative degradation of universal strongly acidic cation-exchange resin KU-2×8 is studied using hydrogen peroxide. The effect the nature and concentration of catalytic additives in the form of copper(II) and iron(II) salts have on the oxidation process is determined. It is found that in noncatalytic degradation, the effective rate constant rises from 0.24 × 10−3 to 7.54 ×
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Standard Enthalpies of Formation of Picolinic Acid and the Products of Its Dissociation in an Aqueous Solution Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 A. I. Lytkin, V. V. Chernikov, O. N. Krutova, E. D. Krutova
Abstract The heats of dissolution of crystalline picolinic acid in water and in potassium hydroxide solutions at 298.15 K are measured via direct calorimetry. The standard enthalpies of formation of the acid and its dissociation products in an aqueous solution are calculated.
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Ion-Exchange Transformation for the Targeted Synthesis of Solid Solutions of Metal Chalcogenides Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 N. A. Chufarova, L. N. Maskaeva, V. F. Markov
Abstract The concept of ion-exchange transformation in heterogeneous thin film–aqueous solutions of metal substituents is presented as a promising way of synthesizing multicomponent compounds based on metal chalcogenides. Characteristic features of this process are described and a number of its physicochemical patterns are revealed using data obtained at Yeltsin Ural Federal University’s Faculty of
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Nanostructured Pb(S, O) Films: Synthesis, Mechanism of Deposition, and Optical Properties Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 R. Kh. Saryeva, N. S. Kozhevnikova, L. N. Maskaeva, V. F. Markov, V. I. Voronin, O. A. Lipina, A. N. Enyashin, V. G. Bamburov
Abstract Chemical deposition is used to obtain thin solid films of lead sulfide Pb(S, O) with oxygen contents of 0.2 to 30.7 at %, regulated by a variety of ligands. The oxygen effect on the mechanism of formation and optical properties of Pb(S, O) films is studied experimentally and through quantum-chemical modeling. A heterostructured nature of the synthesized Pb(S, O) compounds is shown for the
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Morphology, Structure, and Optical Properties of Nanocrystalline CdSe Films Doped with Copper Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 L. N. Maskaeva, V. F. Markov, O. A. Lipina, A. V. Pozdin, I. A. Anokhina
Abstract Nanocrystalline CdSe films on a frosted glass substrate are synthesized via hydrochemical deposition with sodium selenosulfate using an additive of 5 × 10–4–10–3 mol/L copper(II) chloride. It is found that introducing copper(II) chloride into the reaction mixture accelerates the formation of solid phase CdSe and thins the cadmium selenide layer from 240 to 130–160 nm. It is established that
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Competitive Adsorption of Methylene Blue and Cu(II) onto Magnetic Graphene Oxide/Alginate Beads Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 Y. Q. Liang, H. Li, X. M. Mao, Y. Li, C. X. Wang, L. Y. Jin, L. J. Zhao
Abstract Considering weak stability, difficult separation, poor mechanical property and thermal strength of polysaccharide materials, magnetic graphene oxide/alginate beads (mGO/CA) were synthesized for competitive adsorption of MB and Cu2+ in single and binary aqueous solution. The characteristics results of FTIR, XRD, and SEM indicated that the mGO/CA was successfully fabricated. The adsorption of
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Kinetics and Mechanism of the Formation of the Solid Phase during the Deposition of PbSe Films Using Inhibitors of Selenocarbamide Oxidation Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 V. M. Yurk, L. N. Maskaeva, V. F. Markov, A. V. Bel’tseva, A. A. Uritskaya
Abstract Data on the kinetics and mechanism of the formation of a solid phase during the hydrochemical deposition of lead selenide films with inhibitors of selenocarbamide oxidation (sodium sulfite, ascorbic acid, and tin chloride) are systematized and analyzed. The effective rate constants of the conversion of a lead salt to selenide and the thickness of PbSe films are shown to depend on the nature
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Evolution of the Structural and Optical Properties of PbS Films upon Doping with Iron(II) Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 I. V. Vaganova, E. V. Mostovshchikova, V. I. Voronin, N. A. Chufarova, A. D. Kutyavina, L. N. Maskaeva
Abstract Polycrystalline films of PbS:Fe are obtained via hydrochemical deposition from an ammonia-citrate bath containing 10−5 to 7 × 10−3 M of FeCl2 doping additive. The films’ morphology is studied along with their structural and optical properties. An increase in the lattice parameter of PbS doped up to 5 × 10‒3 M testifies to the interstitial position of Fe2+ ions, while a subsequent reduction
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Studies on Associated Solutions: Thermodynamic Parameters of Binary Liquid Mixtures of Propiophenone and o -Substituted Anilines Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 B. Srikanth, M. Gowrisankar, Shaik Babu, D. Ramachandran
Abstract The densities (ρ), speeds of sound (u), and viscosities (η) are reported for binary mixtures of propiophenone with ortho-substituted aniline (2-chloroaniline, 2-methylaniline, and 2-methoxyaniline) over the entire composition range from 303.15 to 318.15 K and at atmospheric pressure 0.1 MPa. The excess/deviation functions (VE, \(k_{s}^{E}\), and Δη) are calculated from the measured densities
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Phase Equilibria and Structure of Complex Oxides in the 1/2 Nd 2 O 3 –CaO–CoO System in Air at 1373 K Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 T. V. Aksenova, A. S. Urusova, V. A. Cherepanov
Abstract X-ray powder diffraction and Rietveld full-profile analysis are used to establish the homogeneity ranges and crystalline structure of solid solutions Nd2−zCazO3−z/2 (0.0 ≤ z ≤ 0.1, space group P\(\bar {3}\)m1) and Nd2−yCayCoO4−δ (0.7 ≤ y ≤ 1.0, space group I 4/mmm). Dependences of the unit cell parameters on the composition of solid solution Nd2−yCayCoO4−δ are obtained. It is shown that all
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High-Pressure Eu 3+ → Eu 2+ Reduction in a Matrix with the Structure of Apatite Silicate Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 A. A. Vasin, M. G. Zuev, I. D. Popov, I. V. Baklanova, D. G. Kellerman, E. V. Zabolotskaya, Ju. G. Zajnulin, N. I. Kadyrova
Abstract Phosphor Ca2La6.8Eu1.2(SiO4)6O2−δ is obtained via coprecipitation and the nitrate-citrate pyrolysis method. The structure and phase composition of the synthesized apatite silicates are studied using XRD. The luminescence spectra of the sample are registered before and after pressing at pressures above 5 GPa. The magnetic properties are analyzed by means of ESR spectroscopy and vibration magnetometry
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Comparative Study of Cobalt Ferrite and Polyacrylamide Decorated Cobalt Ferrite Microspheres in Structural, Optical, Magnetic, Photoluminescence, and Photocatalytic Properties Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 Yumei Guo, Chuanqing Ren, Lihua Li, Xiuyi Zhang
Abstract A novel sol–gel method has been adopted to synthesize the cubic structure of CoFe2O4 microspheres (CFOM) with JCPDs card no. 22-1086 and polyacrylamide decorated CoFe2O4 microspheres (p-CFOM). The crystal structure, functional group, surface morphology, light absorption capacity, magnetic, photoluminescence and electrochemical properties and photocatalytic activity of CFOM and p-CFOM for the
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Thermochemical Analysis of the Interaction between Interfaces in Composites Containing Nanodispersed Powders of Al and Al 2 O 3 Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 T. V. Terziyan, A. P. Safronov, E. R. Zalyaeva, I. V. Beketov, N. V. Lakiza
Abstract Isothermal microcalorimetry is used to study interfacial interaction in composite films based on electron-donor (polystyrene) and electron-acceptor (polyvinyl chloride) polymers containing Al and Al2O3 nanodispersed powders obtained via the electrical explosion of wire. According to the enthalpies of adhesion in composites and the enthalpies of wetting of dispersed powders with solvents of
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The Effect of Cobalt Doping on Physicochemical Properties of La 1.5 Sr 0.5 Ni 1–y Co y O 4+d Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-12-03 A. R. Gilev, E. A. Kiselev, V. A. Cherepanov
Abstract The La1.5Sr0.5Ni1–yCoyO4+δ (y = 0, 0.1, 0.2, 0.3, 0.4) complex oxides were synthesized by the citrate-nitrate route. The phase purity of the samples was confirmed by the powder X-ray diffraction (PXRD). All studied samples possess the K2NiF4-type structure with space group I4/mmm. The cobalt doping in La1.5Sr0.5Ni1–yCoyO4+δ leads to the expansion of oxygen octahedra in the ab plane and their
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Describing the Reaction of the Hydrocarboxylation of 1-Hexene, Catalyzed by Co 2 (CO) 8 , in Marcelin–de Donde Kinetics Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 Yu. T. Vigranenko, A. V. de Vekki, T. E. Krylova, E. V. Koluzhnikova
Abstract An equation is derived for calculating the rate coefficient of the 1-hexene hydrocarboxylation reaction in Marcelin–de Donde kinetics. The equation correctly describes experimental data in the range of concentrations of an unsaturated substrate, where the traditional Van’t Hoff–Arrhenius kinetics is of little use.
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Kinetic Model of Paired Metabolic Cycles: Ornitine and Citric Acid Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 Yu. A. Ershov, K. D. Lukin, T. K. Slonskaya, M. A. Khachaturian
Abstract Based on a kinetic graph and a biokinetics model of the conjugated metabolic cycles of citric acid and the ornithine cycle, the constants of biochemical reactions are selected and a system of eight ordinary differential equations is solved. The dependences of the quantities of metabolites and products on time are constructed.
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Equilibrium Constants of Interaction between Pyridoxal-5'-Phosphate Coenzyme and Glycine and Its Oligopeptides in Aqueous Buffered Saline Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 V. P. Barannikov, E. A. Venediktov
Abstract Electronic absorption spectroscopy is used to study the patterns of bonding of oligopeptides of glycyl-glycine and glycyl-glycyl-glycine using the coenzyme pyridoxal-5'-phosphate at 293 K in a phosphate buffer solution at pH 7.35. The results are compared to the similar process for monomeric glycine. The interaction constants and the spectral parameters of the reaction products are determined
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IR Spectroscopy of Solutions of Dimethylsulfoxide in Monoethanolamine Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 E. G. Kononova, M. N. Rodnikova, I. A. Solonina, E. V. Shirokova
Abstract Solutions of dimethylsulfoxide (DMSO) in monoethanolamine (MEA) are studied via IR spectroscopy on a Bruker Tensor 37 FT-IR spectrometer in the wavenumber range of 900–4000 cm−1. The concentrations of DMSO are 2–66 mol %. The region of the stretching vibrations of hydrogen-bonded OH and NH2 groups (2800–4000 cm−1) and the region of the S=O vibrations of DMSO (900–1100 cm−1) are studied in
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Volume Properties of Aqueous Solutions of Light Fullerene С 60 and Its Association in Binary C 60 (OH) 24 –H 2 O System at 25°С Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 L. V. Gerasimova, N. A. Charykov, K. N. Semenov, V. V. Keskinov, A. A. Kulenova, Zh. K. Shaimardanov, B. K. Shaimardanova, Kanbar Ayat, D. G. Letenko
Abstract The density of aqueous solutions of light fullerene С60 in binary system C60(OH)24–H2O is studied via pycnometry. The concentration dependences of the molar volumes and partial molar volumes of the components (Н2О and corresponding fullerenol) are calculated for the binary C60(OH)24–H2O system at 25°С. The linear sizes and the electrokinetic potentials and mobilities of the associates in the
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Electrochemical Behavior of an Amorphous Alloy in an Ionic Liquid and in Aqueous Media Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 O. K. Lebedeva, D. Yu. Kultin, A. N. Zakharov, L. M. Kustov
Abstract A study is performed of the effect pretreatment with solutions of benzoic acid in an organic solvent has on the result from the electrochemical oxidation of amorphous alloy Fe70Cr15B15 in an ionic liquid 1‑butyl-3-methylimidazolium tetrafluoroborate. It is established that the nature and properties of surface oxide films affect the result from the electrochemical oxidation of the alloy in
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Vibrational Structure of a High-Resolution UV Absorption Spectrum of Benzaldehyde in the Gas Phase Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 L. A. Koroleva, K. S. Andriasov, A. V. Koroleva
Abstract A high-resolution UV spectrum of benzaldehyde vapor is obtained in the region of 26 600–28 500 cm−1 at a high temperature (140°C). An analysis is performed of the permitted vibrational structure of the bands of n–π* transmission in the UV spectrum. It is found that the UV spectrum of benzaldehyde vapors consists of 60 absorption bands. The reliability of the frequencies of 0–\({v}\) transitions
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The Origin of the Chiral gauche -Conformation Preferences in Halomethyl Methyl Ethers. A Hybrid-Density Functional Study and Natural Bond Orbital Interpretation Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 Abbas Kasaei, Reza Fazaeli
Abstract The effects of the stereoelectronic interaction on the structural and conformational properties of fluoromethyl methyl ether (1) and its analogues containing Cl (2), Br (3), and I (4) atoms were investigated by means of hybrid-density functional based method (B3LYP/Def2-TZVPP) and natural bond orbital (NBO) interpretation. Consistent with the reported experimental data, the chiral gauche conformations
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Extending the Equation of State for Three-Aggregate Systems to Their Interfaces Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 Yu. K. Tovbin
Abstract An analysis is performed of the state of a molecular theory oriented toward describing three-aggregate systems from a single viewpoint that includes their three bulk phases and three types of interfaces (vapor–liquid, solid–vapor, and solid–liquid). It is established that the theory, which is based on the lattice gas model (LGM), provides a common structure to express the pressure of not only
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Fragmentation of Protonated Dimethylaminoazobenzene during Laser Pulsed Photolysis in a Cryogenic Atmosphere of Rarefied Helium Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 Yu. A. Mikheev, Yu. A. Ershov
Abstract An analysis is performed for data on the composition of cationic fragments formed during the pulsed photolysis of protonated form of dimethylaminoazobenzene dye in a rarefied helium atmosphere at T ≈ 40 K. It is shown that the interpretation of the mechanism of photolysis, which is based on the traditional representation of this dye as a monomeric azonium cation, is incorrect. An adequate
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Kinetics of Carbon Dioxide Release During the Ozonation of Aqueous Solutions of Formic Acid Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 A. V. Levanov, O. Y. Isaikina, A. N. Kharlanov
Abstract The kinetics of carbon dioxide release during the interaction between ozone and an aqueous solution of formic acid in a bubble column reactor has been studied for the first time. A simple and effective method of determining carbon dioxide in a gas stream has been developed. It is shown that the formation of 1 mol of CO2 corresponds to the consumption of ~2.4 mol of O3. The value of the true
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Spectral Study of the Inverse Effect of Metal on the Properties of a Carrier Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 L. M. Kustov, E. A. Redina, O. P. Tkachenko, A. L. Kustov, V. B. Kazansky
Abstract The effects of the mutual influence of supported metal nanoparticles and a carrier are considered for different cases where the carrier is a solid acid, a solid base, a semiconductor, or a conducting material. Special attention is given to the inverse side of this mutual influence, i.e., modification of the properties of the carrier itself due to the influence of metal particles, which has
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Nitrogen and Sulfur Quantum Dot Co-Modified Graphene Nanosheet with Enhanced Photocatalytic Activity for Methyl Orange Degradation Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 Fang Wang, Huiming Zhang, Bin Xu
Abstract Nitrogen-sulfur quantum dot co-modified graphene nanosheets composites (NSG) were fabricated via a facile hydrothermal method as a high performance metal-free catalyst for methyl orange (MO) degradation. Physical-chemical properties of the obtained samples were characterized by XRD, FTIR, SEM, TEM, EDX, TGA, BET, and UV–Vis DRS technologies. Compared with RGO, NSG exhibited much better photocatalytic
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Thermodynamic Properties of L-Methionine and Nicotinic Acid in an Aqueous Buffer Solution Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 E. Yu. Tyunina, V. I. Smirnov, G. N. Tarasova
Abstract Interaction between L-methionine (Met) and nicotinic acid (NA) in an aqueous buffer solution (pH 7.4) is studied via dissolution calorimetry and densimetry. The thermodynamic characteristics of the formation of a 1 : 1 molecular complex between Met and L at Т = 298.15 K are determined. The experimental density of the Met–L–buffer system is measured at T = 288.15, 298.15, 303.15, 308.15, and
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Iron Supported on a Carbon Material Prepared from Shadbush ( Amelanchier ) Wood Pulp: Carbidizing Bismuth-Promoted Fe-Containing Catalysts for the Hydrogenation of CO Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 G. V. Pankina, P. A. Chernavskii, A. N. Kharlanov, A. V. Malkov, V. V. Lunin
Abstract Carbon material (CM) based on shadbush CAm (Amelanchier) wood pulp and a mixture of CAm + AMS, where AMS is aluminum magnesium spinel, are used as a support for a Fe-containing catalyst promoted by Bi (0.6 wt %) for the hydrogenation of CO. The dynamics of the formation of iron carbides during the activation of iron oxides supported on the CM and CM–aluminum magnesium spinel mixture is studied
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Theoretical Study of Thermal Stability and Detonation Characteristics of Derivatives of Uracil Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 Bu-Tong Li, Lu-Lin Li, Ju Peng
Abstract A series of derivatives of uracil were designed through substituting the hydrogen atoms by nitro groups to look for high-energy-density compounds. To explore the thermal stabilities, the heats of formation (HOF) are calculated at the G3MP2 using the isodesmic reaction accompanied with the atomization reaction. Furthermore, the determinate factors of the stability are also discussed in detail
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Adsorption and Structural Properties of ASD-4 Powder after Surface Modification with Mn, Fe, Co, and Ni Formates Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 A. V. Ryabina, V. G. Shevchenko
Abstract Low-temperature nitrogen adsorption, X-ray phase analysis (XRD), and electron microscopy are used to analyze the physicochemical properties (morphology, texture, phase composition, specific surface area, and porosity) of ASD-4 ultrafine powder and the products of the reaction between ASD-4 nanopowder and Mn, Fe, Co, and Ni formates. Results from studying the morphology and phase composition
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Polymer Colloid Complexes Based on an Imidazolium Surfactant and Polyacrylic Acid Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 D. A. Kuznetsova, D. R. Gabdrakhmanov, D. M. Kuznetsov, S. S. Lukashenko, L. Ya. Zakharova
Abstract The forming and study of cationic surfactant/polyelectrolyte (PE) polymer colloid systems has been done at different concentrations of an amphiphilic compound and fixed polymer concentration. An imidazolium amphiphilic compound with a tetradecyl radical (IA-14) served as the surfactant; polyacrylic acid (PAA) characterized by a molecular weight of 1800 Da was used as component of the polymer
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Surface Properties of Indium, Tin, Bismuth, and Binary In–Bi and Sn–Bi Alloys Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 O. G. Ashkhotov, I. B. Ashkhotova, T. T. Magkoev
Abstract Results are presented from analyzing different ways of obtaining pure atomic surfaces of In, Sn, Bi, and binary alloys In–Bi and Sn–Bi in the liquid state. The high sensitivity of characteristic electron energy loss spectroscopy to surface-active impurities is noted. The example of an In–Bi melt (6.16 at % Bi) shows the effect oxygen has on the segregation of components into surface layers
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Ab-Initio Investigation on Dye Conformer Structures and the Interplay between Conformation and Multilayer Aggregation on TiO 2 toward Solar Cell Application Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 Lei Zhang, Lihong Chen
Abstract Self-assembled monolayers (SAMs) have many applications such as the solar cells and water-spitting systems, which mimic the photosynthetic process in the plants and serve as an effective alternative to provide clean energy from the sun. Dye molecules that are self-assembled on semiconductor substrates (usually TiO2) play essential roles in the photon-to-electron conversion process. However
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Chemiluminescence in the Auto-Oxidation of Luminol in Dimethyl Sulfoxide: Kinetic Effects of Alkalis, Quenching by Nitroblue Tetrazolium, and Elimination of Quenching by Hydrogen Peroxide Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 Yu. B. Tsaplev,A. V. Trofimov
Conditions and ways of inhibiting, quenching, and subsequently restoring the chemiluminescence of luminol in alkaline aerated dimethyl sulfoxide are determined. Data are obtained that testify to the key role of electron transfer from luminol dianions to oxygen in the auto-oxidation and chemiluminescence of luminol under these conditions.
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Adsorption of Reactive Blue 4 Dye onto Chitosan 10B in Aqueous Solution: Kinetic Modeling and Isotherm Analysis Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 null Subarna Karmaker,Amlan Jyoti Nag,Tapan Kumar Saha
The reactive blue 4 (RB4) dye adsorption onto chitosan 10B was studied in aqueous solution as a function of contact time, dye concentrations, ionic strength, temperature and solution pHs. The dye adsorption kinetics validated a pseudo second-order model while the rate determining step followed intraparticle diffusion mechanism. The equilibrium dye adsorption isotherms were nicely fitted with the Langmuir
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Adsorption Isotherms of Limonene Enantiomers on the Surfaces of Cyanuric Acid, Cytosine, Ionol, and Adenine Dinitrate Crystals Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 V. Yu. Guskov,G. A. Ramazanova,D. A. Allayarova,A. Z. Arslanova,G. R. Yakshibaeva,G. Kh. Khamzina,E. A. Dolbintseva
Adsorption isotherms are obtained for limonene enantiomers on the surfaces of ionol and adenine dinitrate crystals, and for the crystalline structures of cytosine and cyanuric acid deposited on surfaces of graphitized thermal carbon black. Viedma ripening conditions are used to induce chirality in the crystals. It is found that the isotherms of limonene enantiomers differ from one another during adsorption
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Investigations on Acoustical and Thermal Properties of Ethylene Glycol Based Nickel Oxide Nanofluids: Concentration and Temperature Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 V. Gupta,U. Magotra,A. K. Sharma,M. Sharma
The acoustical and thermophysical properties of nanofluids is of great importance in heat exchange systems. Thus, these properties of nickel oxide (NiO) nanoparticles dispersed in ethylene glycol (EG) were studied after synthesizing and characterization of NiO nanoparticles. Speed of sound, acoustic impedance and free volume for NiO-EG nanofluids first increased upto 0.6 wt % and then decreased. However
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Synthesis and Ethanol Sensing Properties of SnO 2 Nanoparticles in SnO 2 Nanotubes Composite Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 null Feng Li,Qianli Ma,Wensheng Yu,Xiangting Dong,Jinxian Wang,Guixia Liu
Multidimensional nanostructures (0D–1D composite nanostructure) SnO2 nanoparticles in SnO2 nanotubes were easily synthesized by combining the co-precipitation method with the coaxial electrospinning method. SnO2 nanoparticles with a size of about 30 nm were synthesized by co-precipitation method, and SnO2 nanoparticles in SnO2 nanotubes were synthesized by coaxial electrospinning by using a dispersion
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Varying the Surface Charges of Gold Nanoparticles in Span 80, AOT, and Span 80 + AOT Micellar Systems in n -Decane Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 E. V. Poleeva,A. T. Arymbaeva,A. I. Bulavchenko
Gold nanoparticles with different diameters of the metal core are obtained by reducing HAuCl4 with hydrazine in reverse emulsions stabilized by Span 80 (9.4 ± 0.4 nm), AOT (6.1 ± 0.2 nm), and an equimolar Span 80 + AOT mixture (10.0 ± 0.2 nm). After synthesis, only the nanoparticles in the AOT solutions (ζ potential 16.8 ± 0.9 mV) display electrophoretic mobility. Nanoparticles in the form of a small-volume
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Vibrational Spectra and Stable Conformations of Methyl 6-Methoxy-2,3,4,9-Tetrahydro-1H-1,4-Ethanocarbazole-3-Carboxylate Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 I. B. Davydova,V. M. Senyavin,O. N. Zefirova,G. M. Kuramshina
A study is performed of IR absorption and Raman spectra of methyl 6-methoxy-2,3,4,9-tetrahydro-1H-1,4-ethanocarbazole-3-carboxylate. Optimized structures and the harmonic force fields of stable conformers are calculated using the density functional theory (the B3LYP, M062X, and BVP86 functionals combined with basis sets of different completeness). A detailed explanation of the spectra is proposed based
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Raman Spectra of Composite Aerogels of Polytetrafluoroethylene and Graphene Oxide Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 V. I. Korepanov,E. N. Kabachkov,S. A. Baskakov,Yu. M. Shul’ga
Raman spectra of composite aerogels of polytetrafluoroethylene and graphene oxide (reduced grahpene oxide) (PTFE–GO (RGO)) are obtained and described. Five peaks (two Gaussians and three pseudo-Voigt functions) are used to describe spectra in the region of 800–2100 cm−1. Thermal and hydrazine reduction are found to affect the positions of individual components in the Raman spectra differently. Any
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Quantum-Chemical Modeling of Interaction between the Most Stable Methylamine-Pyridoxal-5'-Phosphate Tautomers and Water: Structure and Properties of Monohydrates and Dihydrates Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 E. I. Khorosheva,S. A. Sharapova,G. M. Kuramshina
Quantum chemical caculations of the most stable conformers of methylamine-pyridoxal-5-phosphate Schiff base three tautomeric (enol, keto, and zwitterionic) structures and their monohydrates and dihydrates have been carried out at the B3LYP/6-31+G**, M062X/6-31+G**, and BVP86/TZVP levels of theory. The optimized structures, harmonic force fields, and vibrational frequencies of tautomers have been obtained
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Influence of DETA on the Tin Promotion of Mesoporous Sn–Ti Catalysts for Cyclohexanone Oxidation by Molecular Oxygen Russ. J. Phys. Chem. A (IF 0.719) Pub Date : 2020-10-30 null Fanqing Li,Zhiwei Zhou,Juan Qin,Zhirui Liu,Chuanfa Liu,Hao Huang,Guang Liu,Wenliang Wu
A series of Sn–Ti( n )–DETA catalysts were prepared by a simple EISA method assisted by post-treatment of diethylenetriamine (DETA) solution, and several characterization techniques, including XRD, N2 sorption, Raman, ICP, UV–Vis DRS, pyridine-adsorbed IR, SEM, and TEM, were adopted to investigate their physical and chemical properties. The influence of DETA on the tin incorporation promotion of mesoporous
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