Проведено модифицирование смазочно-охлаждающей жидкости функционализированными многостенными углеродными нанотрубками с привитыми на поверхности карбоксильными группами и четвертичными аммониевыми солями. Модифицирование приводит к повышению устойчивости жидкости к биопоражению.
RESEARCH OF 2-THIOURACIL DERIVATIVES BY X-RAY METHOD
Frolova T.V., Kim D.G., Sharutin V.V., Osheko K.Yu.
2-Propargylthio-6-methyl-5-ethyl-4(3H)-pyrimidinone has been synthesized by alkylation of S-sodium salt of 6-methyl-5-ethyl-2-thiouracil with propargyl bromide. It has been found by X-ray method that S-derivatives of 2-thiouracil are in the tautomeric form with the proton at the nitrogen atom N3. The substitute at the sulfur atom is within the plane of pyrimidine ring at the angle 59-84°. The 2-alkylthio-4(3H)-pyrimidinones molecules are combined in dimers with formation of two intermolecular hydrogen bonds.
STUDY ON REACTION OF 2-ALLYLTHIOBENZIMIDAZOLE WITH BROMINE
Il'inykh E.S., Kim D.G.
It has been found by 1Н NMR method that bromination of 2-allylthio-benzimidazole proceeds to give the bromocyclization products (benzimidazo-[2,1 b]thiazolium and benzimidazo[2,1-b][1,3]thiazinium bromides) and two isomeric products of bromine addition to the double bond of allyl moiety.
VARIATIONS OF STRUCTURE MODELING METHODS AND RAMAN SPECTRAL CHARACTERISTICS FOR THE IODINE CRYSTAL
Yushina I.D., Bulatova L.M., Nasibullina S.E., Bartashevich E.V.
On the example of the iodine crystal structure we have selected the optimal basis sets, allowing reproduction of interatomic distances and Raman spectral characteristics by 3D periodic Kohn-Sham calculations. Advantages of two approaches, taking into account the relativistic effect, have been compared: Effective Core Pseudopotentials and the Gaussian type basis set, constructed on the basis of the Douglas-Kroll-Hess approach. It has been shown that the latter approach not only correctly reproduce the experimentally observed geometric parameters of the iodine interactions and characteristics of Raman spectra, but also it reveals the electron density accumulation and depletion in the area of outermost valence shell of an iodine atom. That is directly illustrated by the Laplacian of electron density function.
Comparative analysis of calculated (subject to solvent influence in PCM model) and experimental UV-visible spectra of peroxotitanate complexes in solutions at various conditions of occurrence. It has been shown that the change of complex composition, dependent on the solution pH value, leads to the change of characteristic absorption bands of UV-visible spectra in the wavelength range exceeding 320 nm. The tendency of the absorption bands in solution spectra to shift is correlated to the change of calculated spectra in accordance with the monomer complex unit. It has been suggested that the color of the complex solution in weakly acidic and neutral media is related to appearance of hydroperoxy-bonds between titanium atoms.
SPECTROSCOPIC INVESTIGATION OF THE INFLUENCE OF ALUMINUM ADDITION ON CHARACTERISTIC FEATURES OF ALKALI BOROSILICATE GLASSES
Eremyashev V.E., Korinevskaya G.G., Aysin R.R.
The influence of aluminum on the structure of alkali borosilicate glasses with various ratios of network former cations and modifier cations has been studied with the use of vibrational spectroscopy. It has been found that addition of modest amounts of aluminum to borosilicate glasses decreases the difference of sodium and potassium distribution between silicon- and boron-containing structural units of the glasses. This fact allows consideration of aluminum as an additive contributory to homogeneity of borosilicate glasses containing both sodium and potassium, as well as increase in thermal and chemical stability of matrix materials based on such glasses.
THEORETICAL STUDY OF THE THERMODYNAMIC AND KINETIC FACTORS INFLUENCE ON NANOSIZED TITANIUM DIOXIDE PARTICLES GROWTH FEATURES
Grishina M.A., Potemkin A.V., Bolshakov O.I., Potemkin V.A.
A theoretical study of the crystal lattice of titanium dioxide (anatase), its spatial and thermodynamic characteristics, face growth characteristics and ways of formation of its macromolecular structures is performed. It is shown that the growth along c axis of the crystal is more favorable thermodynamically. The variants for controlling of the growth of various faces by introducing of the acidic and basic components, as well as by temperature changes are proposed.
SYNTHESIS OF TRIPHENYLBISMUTH BIS(2-METHYLPROPENOATE)
Triphenylbismuth bis(2-methylpropenoate) Ph 3Bi(O 2CMe=CH 2) 2 has been obtained by the interaction of triphenylbismuth with methacrylic acid and hydrogen peroxide in tetrahydrofuran. Its structure has been determined by IR and 1H NMR spectroscopy.
4-NITROBENZALDOXIME AND CYNNAMALDOXIME STRUCTURES
Sharutin V.V., Sharutina O.K.
The structures of 4-nitrobenzaldoxime (1) and cynnamaldoxime (2) have been determined by X-ray diffraction analysis. In the oxime molecules the distances C=N, N-O have the usual values for oximes (1.267(3), 1.403(2) Å for 1 and 1.278(4), 1.395(3) Å for 2a, 1.284(4), 1.384(3) Å for 2b). In crystals the oximes are observed as dimers: two oxime 1 molecules are interconnected by two hydrogen bonds N(1A)…H(1B) (2.12 Å), two oxime 2 molecules are interconnected by the single hydrogen bond N(1A)…H(1B) (1.66 Å).