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Chemical Bulletin of Kazakh National University
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This is an Open Access Journal

Open Access journal
ISSN (Print) 1563-0331 - ISSN (Online) 2312-7554
Published by Al-Farabi Kazakh National University

[1 journal]

Quantum-chemical study of activation of yellow phosphorus by copper (II)
chloride
- Authors: Akyl Tulegenov, Dina Akbayeva
  Pages: 4 - 9
  Abstract: Catalytic properties of Cu2+ ions in oxidation reactions of P4 were investigated in present work using quantum-chemical methods. The geometric structures of several transition metal complexes were determined. The oxidation of P4 molecules in reactions with alkane hydroxide compounds by means of interaction with Cu2+ ions is substantiated based on comparative analysis of energies. The mechanism of activation of P4 molecular cations is studied. The possibility of occurrence of the reaction is shown based on thermodynamic parameters.
  PubDate: 2016-12-30
Simulation of activational grinding for rhombic sulfur particles in a
disintegrator (pinned disc mill)
- Authors: Farit Hisamutdinovich Urakaev, Ismail Aleksandrovich Massalimov, Talgat Sungatullovich Yusupov, Bolat Uralbekov, Batukhan Burkhanovich Tatykaev, Perizat Asylbekovna Galiyeva, Tlek Aitmuhanovich Ketegenov, Mukhambetkali Myrzabaevich Burkitbayev
  Pages: 10 - 20
  Abstract: Based on the theoretical studies, complete picture of a mechanical processing of sulfur in the disintegrator is given. Kinematic and dynamic characteristics of elastic and inelastic collisions of particles of processed rhombic sulfur with rows of disintegrator fingers are calculated. Based on the analysis of the obtained dependency of the rotation frequency of the rotors offers, advices on selecting optimal conditions for activation milling of α-sulfur in the disintegrator are given. These results can be partially used in the processing of sulfur and in other types of shock grinding devices, in particular, jet mills.
  PubDate: 2016-12-30
Proton exchange between oxymethyl radical and acids and bases:
semiempirical quantum-chemical study
- Authors: Irina Anatolievna Pustolaikina, Kamshat Zhambylovna Kutzhanova, Irina Leonidovna Stadnik, Alfia Faridovna Kurmanova
  Pages: 22 - 32
  Abstract: The reactions with proton participation are widely represented in the analytical, technological and biological chemistry. Quantum-chemical study of the exchange processes in hydrogen bonding complexes will allow us to achieve progress in the understanding of the elementary act mechanism of proton transfer in hydrogen bonding chain as well as the essence of the acid-base interactions. Oxymethyl radical •CH2ОН is small in size and comfortable as a model particle that well transmits protolytic properties of paramagnetic acids having more complex structure. Quantum-chemical modeling of proton exchange reaction oxymethyl radical ∙CH2OH and its diamagnetic analog CH3OH with amines, carboxylic acids and water was carried out using UAM1 method with the help of Gaussian-2009 program. QST2 method was used for the search of transition state, IRC procedure was applied for the calculation of descents along the reaction coordinate. The difference in the structure of transition states of ∙CH2OH/ CH3OH with bases and acids has been shown. It has been confirmed that in the case of bases, consecutive proton exchange mechanism was fixed, and in the case of complexes with carboxylic acids parallel proton exchange mechanism was fixed. The similarity in the reaction behavior of paramagnetic and diamagnetic systems in the proton exchange has been found. It was suggested that the mechanism of proton exchange reaction is determined by the structure of the hydrogen bonding cyclic complex, which is, in turn, depends from the nature of the acid-base interactions partners.
  PubDate: 2016-12-30
Investigation of effect of template geometry on the crystal structure of
Ni nanotubes
- Authors: Gulnar Kalkabay, Artem Leonidovich Kozlovskiy, Dmitry Igorevich Shlimas, Milan Abasovna Ibragimova, Maxim Vladimirovich Zdorovets, Daryn Boranbaevich Borgekov, Alexander Vasilyevich Tikhonov
  Pages: 34 - 42
  Abstract: Modifications of geometric characteristics and structural properties of Ni nanotubes obtained by template synthesis were considered in this research study. Ion-track polyethylene membranes with pores diameters in the range from 180 to 380 nm were used as templates. Methods of scanning and transmission electron microscopy, energy dispersive and X-ray analysis were used to find influence of the geometrical properties of templates on structure, phase and elemental composition. X-ray analysis showed polycrystalline FCC-structure of nanotubes with crystal lattice parameters different from the standard values, indicating the presence of microstresses in the structure and microdistortions of lattice. We have made a hypothesis of the effect of template parameters on the crystal structure. With the increase of pores diameter, a predominance tendency of traversal of NT axis growth to longitudinal appeared, which could be explained by the increase of the deposited atoms quality. In this case, a tangential crystallites growth dominates over the growth in the normal direction due to layer-by-layer growth process.
  PubDate: 2016-12-30
Wastewater treatment from ions of heavy and non-ferrous metals by
ion-exchange adsorption
- Authors: Sevara Zairkyzy Babazhanova, Raushan Nurdillakyzy Nurdillayeva, Mekhmet Ali Ozler
  Pages: 44 - 51
  Abstract: This article presents the results of experimental research on wastewater treatment from ions of heavy and non-ferrous metals by ion exchange adsorption. The object of investigation was a model solution containing ions of heavy and non-ferrous metals and prepared of wastewater from Turkestan locomotive depot. As a sorbent, phosphorus–acidic cationite KRF-10P was used. The impact of the cation exchanger mass, reaction time of cationite and temperature of the solution on the degree of wastewater treatment from ions of heavy and non-ferrous metals (Zn2+, Pb2+, Cd2+) were studied. On the basis of experiments, optimal conditions of wastewater treatment from ions of heavy and non-ferrous metals were established: mKRF-10P = 2.0 g, t = 1.0 h, T = 55°C. At the optimized conditions, the degree of wastewater treatment from zinc ions reached 96.1%, the degree of removal of lead ions reached 89%, the degree of removal of cadmium ions reached 95%. Experimental results showed the possibility of wastewater treatment from ions of heavy and nonferrous metals by ion exchange adsorption using phosphorus–acidic cationite KRF-10P.
  PubDate: 2016-12-30
Determination of ethinylestradiol and norgestrel in water using
solid-phase microextraction
- Authors: Mereke Baurzhanovna Alimzhanova, Yerlan Adilbekov, Yenglik Nurzhanova, Svetlana Batyrbekova
  Pages: 52 - 62
  Abstract: Endocrine disrupting compounds (EDCs) are exogenous substances that alter some function of the endocrine system and have adverse health effects on intact organisms, their off spring or (sub)populations. EDCs mimic or block the action of natural hormones, and hence biological functions in living organisms, thus leading to impaired reproduction, growth and development. The article focuses on the development of analytical method based on solid-phase microextraction and gas chromatography – mass spectrometry for detection of steroid hormones ethinylestradiol and norgestrel in water samples. In this work, studies were carried out on model water samples spiked with a mixture of ethinylestradiol and norgestrel. The following parameters of headspace solid-phase microextraction were optimized as a result of experiments: extraction temperature 80°C, extraction time 20 min, NaCl additive – 1.5 g, fiber coating – 65 µm PDMS/DVB.
  PubDate: 2016-12-30