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2017

Number: 4

15741.
CRYSTAL STRUCTURE AND 121,123Sb NQR PARAMETERS OF AMMONIUM TRIDECAFLUOROTETRAANTIMONATE(III) NH4Sb4F13

L. A. Zemnukhova1, A. A. Udovenko1, N. V. Makarenko1, S. I. Kuznetsov2, T. A. Babushkina2
1Institute of Chemistry, Far Eastern Branch, Russian Academy of Sciences, Vladivostok, Russia
2Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, Russia
Keywords: тридекафторотетраантимонат(III) аммония, синтез, кристаллическая структура, параметры ЯКР Sb, ammonium tridecafluorotetraantimonate(III), synthesis, crystal structure, Sb NQR parameters

Abstract >>
(NH4)Sb4F13 crystals (I) are synthesized and their crystal structure (tetragonal crystal system: a = 9.6431(2) Å, c = 6.5503(2) Å, V = 609.11(3) Å3, Z = 2, dcalc = 4.100 g/cm3, F (000) = 664, space group I ) is determined. The main structural units of I are tetranuclear anionic [Sb4F13]- complexes and [NH4]+ cations. The anionic complexes are built of four SbF3 groups linked together by tetrahedral bridging fluorine atom. At room temperature the (NH4)Sb4F13 crystals are isostructural to previously studied МSb4F13 (М = K, Rb, Cs, and Tl). The study of 121,123Sb NQR spectra of compound I is performed in a range of 77-370 K, which shows that when the temperature decreases (<250 K) the substance exhibits piezoelectric properties, as do other compounds of this group, but with a violation of their isostructurality.



Number: 4

15742.
STUDIES ON THE g-FACTORS OF THE COPPER(II)-OXYGEN COMPOUNDS

G.-L. Li1,2, S.-Y. Wu1, M.-Q. Kuang1, X.-F. Hu1, Y.-Q. Xu1
1University of Electronic Science and Technology of China, Chengdu, P. R. China
2Xingyi Normal University for Nationalities, Xingyi, P. R. China
Keywords: electron paramagnetic resonance (EPR), local structures, Cu(UO)(AsO)x3HO, NaCu(SO)×2HO, Cu(PhCO)×3HO, PbCu(OH)Cl

Abstract >>
The g factors for Cu2+ in meta-zeunerite (Cu(UO2)2(AsO4)2×3H2O), kroehnkite (Na2Cu(SO4)2x2H2O), copper benzoate (Cu(PhCO2)2×3H2O) and diaboleite (Pb2Cu(OH)4Cl2) of the tetragonal phase are uniformly treated by high order perturbation formulas for 3d9 ions in tetragonally elongated octahedra. The calculation results are in good agreement with the observed values and systematically analyzed in view of the local structures around Cu2+. The g anisotropies Δg (= g|| - g|) are largely ascribed to the local tetragonal elongations of the Cu2+ sites, characterized by the relative elongation ratios ( R|| - R|)/ ≈ 19 %, 21 %, 27 % and 30 % for meta-zeunertie, kroehnkite, copper benzoate and diaboletie, respectively. The anomalous valley (minimum) of relative g anisotropy for copper benzoate is attributed to the modification of the Cu2+ electronic states due to the phenyl ring. The ligand orbital contributions are found to be significant due to covalency, and should be taken into account. The present study would be helpful to the unified investigations of structures and properties of the copper oxygen compounds.



Number: 4

15743.
PREDICTION OF CHANGES IN THE HEAT CAPACITY OF THE LIQUID-VAPOR PHASE TRANSITION BASED ON MODIFIED RANDIC INDICES. ALKANES AND OXYGEN-CONTAINING COMPOUNDS

E. L. Krasnykh, S. V. Portnova
Samara State Technical University, Samara, Russia
Keywords: теплоемкость, топологический индекс, индекс связности, алканы, кислородсодержащие соединения, heat capacity, topological index, connectivity index, alkanes, oxygen-containing compounds

Abstract >>
The work proposes a method to predict changes in the heat capacity of the liquid-vapor phase transition (298.2) based on modified Randič indices for alkanes and acyclic oxygen-containing compounds: alcohols, aldehydes, ketones, ethers, and esters. Based on the obtained (298.2) values heat capacities in the liquid phase (298.2) are calculated for the compounds under study.



Number: 4

15744.
TO EVALUATION OF THE STATE OF THE OWN MACROSCOPIC FORCE FIELD OF LIQUIDS

V. N. Kartsev1, S. N. Shtykov2, K. E. Pankin3
1Technosphere Security, LTD, Saratov, Russia
2Chernyshevsky National Research State University, Saratov, Russia
3Vavilov State Agrarian University, Saratov, Russia
Keywords: жидкости, внутреннее давление, шкала эволюции макроскопического поля, liquids, internal pressure, macroscopic field evolution scale

Abstract >>
The work analyzes both literature data on the dependence of the internal liquid pressure on thermodynamic parameters of state and theoretical ideas of the nature of the internal pressure. The analysis enables the formulation of a hypothesis: the temperature coefficient of the internal liquid pressure corresponds to the state of its force field and the dynamics of this coefficient follows the course of changes in the macroscopic force field of liquids. The hypothesis underlies the construction of a scale of states of the own force field of liquids. To substantiate this scale, and consequently, the formulated hypothesis, the scale is verified with respect to water. A unified scale of states of force fields of associated liquids is proposed.



Number: 4

15745.
CRYSTAL STRUCTURES OF BINUCLEAR Bi(III) CHLORIDE AND BROMIDE COMPLEXES WITH SOME CATIONS - ALKYLATED PYRIDINE DERIVATIVES

S. A. Adonin1,2, I. D. Gorokh2, D. G. Samsonenko1,2, I. V. Korol`kov1,2, M. N. Sokolov1,2,3, V. P. Fedin1,2
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National Research State University, Novosibirsk, Russia
3Kazan Federal University, Kazan, Russia
Keywords: висмут, галогенидные комплексы, полиядерные комплексы, ароматические катионы, bismuth, halide complexes, polynuclear complexes, aromatic cations

Abstract >>
By a reaction of [BiX6]3- with salts of various N-alkylated pyridine derivatives in 2M HX (X = Cl, Br), (N-BzPy)4[Bi2X10] complexes (X = Cl (1), Br (2), (4-MePyH)4[Bi2Cl10] (3)) are obtained and structurally characterized.



Number: 4

15746.
SPECTROSCOPIC CHARACTERIZATION AND ROOM-TEMPERATURE STRUCTURE OF BIS(4-AMINOPYRIDINIUM) DICHROMATE

R. Ben Smail1,2, H. Chebbi3,2, B.R. Srinivasan4, M.F. Zid2
1University of Carthage, Nabeul, Tunisia
2University of Tunis El Manar, Tunis, Tunisia
3University of Tunis, Montfleury, Tunis, Tunisia
4Goa University, Goa, India
Keywords: crystal structure, infrared spectroscopy, bis(4-aminopyridinium) dichromate

Abstract >>
Crystals of bis(4-aminopyridinium) dichromate (C5H7N2)2[Cr2O7] (1) were isolated via slow solvent evaporation and characterized by energy dispersive spectroscopy (EDS), infrared (IR) and ultratviolet-visible (UV-Vis) spectroscopy, and single crystal X-ray diffraction. The room-temperature (RT; 298 K) phase of 1 crystallizes in the monoclinic space group P21/m. Its asymmetric unit consists of two crystallographically independent 4-aminopyridinium cations (A and B) and two halves of symmetry-independent dichromate anions (A and B). Cations and anions are linked with the aid of several moderate N-H⋯O hydrogen bonds and weak C-H⋯O interactions resulting in a three-dimensional supramolecular network. The crystal structure is further stabilized by extensive p-p stacking interactions between adjacent pyridine rings. A comparison of the structure of the RT phase of 1 and that of the low temperature (LT; 150 K) phase is described.



Number: 4

15747.
CRYSTAL STRUCTURE AND SPECTROSCOPIC PROPERTIES OF ISOTHIOCYANATO[(3,14-DIMETHYL-2,6,13,17-TETRAAZATRICYCLO(16.4.0.07,12)DOCOSANE)]COPPER(II) THIOCYANATE

M.A. Subhan1, S.W. Ng2, C.-S. Lee3, J.-H. Choi4
1Shah Jalal University of Science and Technology, Sylhet, Bangladesh
2University of Malaya, Kuala Lumpur, Malaysia
3Keimyung University, Daegu, Republic of Korea
4Andong National University, Andong, Republic of Korea
Keywords: square pyramidal geometry, copper(II), macrocyclic ligand, thiocyanate, trans-III configuration

Abstract >>
A new complex [Cu(L1)(NCS)]SCN, where L1 = 3,14-dimethyl-2,6,13,17-tetraazatricyclo(16.4.0.07,12)docosane is prepared and characterized by single crystal X-ray crystallographic analysis. The complex crystallizes in the triclinic space group P with two mononuclear formula units in a cell of dimensions a = 7.9681(2), b = 8.8644(2), c = 18.8165(5) Å, α = 76.758(70), β = 78.490(2) and γ = 77.679(2)°. The Cu(II) ion is five-coordinate in an axially elongated square pyramidal environment, with the four amine N atoms at the equatorial positions and the N atom of one thiocyanate at an apical site. The macrocyclic cyclam moiety adopts a stable trans-III configuration. The Cu-N basal plane bond length has a mean value of 2.037(2) Å. The coordinated Cu-NCS bond length is 2.322(3) Å. The N atom of the thiocyanate anion is connected to the macrocyclic ligand of the cation via an NH…N(CS) hydrogen bond. The UV-visible absorption and IR spectral properties are also discussed.



Number: 4

15748.
TWO NEW CADMIUM(II) COORDINATION POLYMERS WITH BIS(BENZIMIDAZOLE) LIGANDS

X.-B. Liu, Y.-Q. Zhao, W.-L. Liu, G.-H. Cui
North China University of Science and Technology, Tangshan, Hebei, P.R. China
Keywords: bis(benzimidazole, cadmium(II) coordination polymer, crystal structure, fluorescence

Abstract >>
Two new cadmium(II) coordination polymers, {[Cd(L1)(tbta)]×H2O}n (1) and [Cd(L2)(tbta)]n (2) (L1 = 1,4-bis(5,6-dimethylbenzimidazol-1-ylmethyl)benzene, H2tbta = tetrabromoterephthalic acid and L2 = 1,4-bis(2-methylbenzimidazol-1-ylmethyl)benzene) are obtained under hydrothermal conditions and structurally characterized by single crystal X-ray diffraction methods, IR spectroscopy, TGA and elemental analysis. The L1 and L2 ligands differ by subtle variation of substituents at semi-rigid bis(benzimidazole) bakcbones. Complex 1 features a 3D threefold interpenetrating dia array with a 4-connected 66 topology. Complex 2 displays a 2D {44.62} sql/Shubnikov tetragonal plane network. Complexes 1 and 2 possess high thermal stabilities and promising fluorescence behavior in the solid state.



Number: 4

15749.
STRUCTURE OF A NEW CHELATE COMPLEX Mo2O3(dpm)4

A. Yu. Ledneva1, S. B. Artemkina1, P. A. Stabnikov1, L. V. Yanshole2, V. E. Fedorov1
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2International Tomography Center, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
Keywords: синтез, молибден, кристаллическая структура, термический анализ, масс-спектр, synthesis, molybdenum, crystal structure, thermal analysis, mass spectrum

Abstract >>
A new Mo2O3(dpm)4 compound (I) is synthesized by the interaction of Mo(CO)6 with 2,2,6,6-tetramethylheptanedione-3,5 (dpm). The structure of complex I determined by the XRD method is as follows: triclinic crystal system, space group P-1, a = 10.1780(7) Å, b = 10.1817(6) Å, c = 13.3255(9) Å, α = 110.562(2)°, β = 102.233(2)°, γ = 93.9041(19)°, V = 1248.17(14) Å3. The compound is characterized by IR spectroscopy, mass-spectrometry and thermogravimetric analysis (TGA).



Number: 4

15750.
MOLECULAR AND CRYSTAL STRUCTURE OF 1,1-BIS(METHOXY-NNO-AZOXY)-3,3,3-TRINITROPROPANE

I. N. Zyuzin, Z. G. Aliev, S. M. Aldoshin
Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow Region, Russia
Keywords: алкокси-NNO-азоксисоединения, 1,1-бис(метокси-NNO-азокси)-3,3,3-тринитропропан, (3Z,6Z)-5-(2,2,2-тринитроэтил)-2,8-диокса-3,4,6,7-тетраазанона-3,6-диен-4,6-диоксид, тринитрометильная группа, кристаллическая структура, alkoxy-NNO-azoxy compounds, 1,1-bis(methoxy-NNO-azoxy)-3,3,3-trinitropropane, (3Z,6Z)-5-(2,2,2-trinitroethyl)-2,8-dioxa-3,4,6,7-tetraazanone-3,6-diene-4,6-dioxide, trinitromethyl group, crystal structure

Abstract >>
The crystal structure of 1,1-bis(methoxy-NNO-azoxy)-3,3,3-trinitropropane is studied.




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