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Journal of Structural Chemistry

2015 year, number 5

1.
MOLECULAR AND DISSOCIATIVE ADSORPTION OF A DIETHYLSULFIDE MOLECULE ON (010) AND (001) FACES OF A TiO2 ANATASE NANOPARTICLE

A. V. Vorontsov
Boreskov Institute of Catalysis, Novosibirsk, Russia
Keywords: полуэмпирические методы РМ6 и PM7, квантовые расчеты, замороженная поверхность, хемосорбция, дегазация, обессеривание, фотокатализ, РМ6 and PM7 semi-empirical methods, quantum calculations, frozen surface, chemisorption, decontamination, desulfurization, photocatalysis

Abstract >>
Adsorption of aliphatic sulfide on the faces of a 1.4x1.4x2.1 nm anatase nanoparticle of the stoichiometry Ti114O228 with ideal (001) and (100) faces are considered in this work. Molecular adsorption on the (001) face proceeds with the enthalpy varying from -6 kcal/mol to -38 kcal/mol by coordinating the sulfide sulfur atom to titanium and oxygen atoms, with the most exothermic adsorption occurring on atoms of the edges between (001) and (010) or (100) faces. Molecular adsorption on the (100) face proceeds with the enthalpy varying from -18 kcal/mol to -30 kcal/mol by coordinating the sulfur atom to oxygen atoms or simultaneously to oxygen and titanium atoms. In molecular adsorption complexes the S-Ti coordination bond length is 2.56-2.69 Å and the S-O bond length is 2.35-2.57 Å. Dissociative adsorption is observed on the (100) face and proceeds with the enthalpy up to -23 kcal/mol by coordinating the thiyl group to titanium and oxygen atoms and the ethyl group to surface oxygen atoms.



2.
ELECTRONIC STRUCTURE AND LATTICE DYNAMICS OF THE α-ZnCl2 CRYSTAL

Yu. M. Basalaev, S. A. Marinova
Kemerovo State University, Kemerovo, Russia
Keywords: хлорид цинка, ZnCl , халькопирит, метод подрешеток, zinc chloride, ZnCl , chalcopyrite, sublattice method

Abstract >>
The electronic energy spectrum of the crystal and its sublattices of the crystalline a-phase of zinc chloride, the density of states, the total and deformation density of the charge distribution of valence electrons are calculated from the first principles using the density functional method. Optical vibrational modes are also calculated.



3.
NEW MOLECULAR DESCRIPTOR OF THE "STRUCTURE-PROPERTY" MODEL FOR THE ESTIMATION OF IONIZATION POTENTIALS OF NAPHTHOAND ANTHRAQUINONES

M. Yu. Dolomatov1,2, E. A. Kovaleva3
1Bashkir State University, Ufa, Russia
2Ufa State University of Economics and Service, Ufa, Russia
3Ufa State Petroleum Technological University, Ufa, Russia
Keywords: молекулярный дескриптор, производные хинонов, потенциалы ионизации, интегральная сила осциллятора, топологические индексы, QSPR, molecular descriptor, quinone derivatives, ionization potentials, integrated oscillator strength, topological indices, QSPR

Abstract >>
A two-parameter molecular descriptor is proposed in the QSPR model. It relates the ionization energies of molecules with topological indices and integrated oscillator strengths. Integrated oscillator strengths are obtained from electron spectroscopy data in the UV and visible spectral ranges. The regularities obtained are confirmed by the statistical processing of the data by multiple regression analysis methods in series of 1,4-naphthoquinone, 1-oxyanthraquinone, and 1-(4- tret-butylphenoxy)-9,10-anthraquinone derivatives.



4.
THEORETICAL INVESTIGATION ON THE NITROGEN-RICH ENERGETIC COMPOUND 5-NITRO-2-NITRATOMETHYL-1,2,3,4-TETRAZOLE

X.-Y. Gong, X.-H. Li, R.-Z. Zhang
Henan University of Science and Technology, Luoyang, P.R. China
Keywords: density functional theory, detonation performance, bond dissociation energy, 5-nitro-2-nitratomethyl-1,2,3,4-tetrazole, frontier molecular orbital

Abstract >>
Based on the full optimized molecular geometric structures at the B3LYP/cc-pVTZ level, a new designed compound 5-nitro-2-nitratomethyl-1,2,3,4-tetrazole is investigated in order to look for high energy density compounds (HEDCs). The IR spectrum, the heat of formation (HOF), and frontier molecular orbitals are predicted. The detonation velocity and pressure are evaluated using Kamlet-Jacobs equations based on the theoretical density and condensed HOF. The bond dissociation energies (BDEs) and bond orders for the weakest bonds are analyzed to investigate the thermal stability of the title compound. The results show that the O 1-N 6 bond is the trigger bond. The crystal structure obtained by molecular mechanics belongs to the Pna 2 1 space group with lattice parameters Z = 4, a = 13.7565 Å, b = 12.4737 Å, c = 4.3445 Å.



5.
INTRAMOLECULAR-PROTON TRANSFER, EXPERIMENTAL AND THEORETICAL CHARACTERIZATION OF 3,3'-DIHYDROXY-4,4'-[4,4'-DIPHENYLMETHANEBIS (NITRILOMETHYLIDYNE)]-BIS-PHENOL

H. Eshtiagh-Hosseini1, S.A. Beyramabadi2, M. Mirzaei1, A. Morsali2, M.A. Naseri3, H. Chegini2, M. Elahi2
1Ferdowsi University of Mashhad, Mashhad, Iran
2Islamic Azad University, Mashhad, Iran
3Birjand University, Birjand, Iran
Keywords: Schiff base, DFT, tautomerism, assignment, proton transfer, intramolecular hydrogen bond, AIM

Abstract >>
A newly synthesized Schiff base 3,3'-dihydroxy-4,4'-[4,4'-diphenylmethanebis(nitrilomethylidyne)]-bis-phenol is characterized experimentally. Also, the geometry optimization for the tautomers, tautomerism and assignment of the IR bands and NMR chemical shifts of the Schiff base were performed using the DFT method. Good consistency between the theoretical and experimental results confirms the validity of the optimized geometry. Geometries of four possible tautomers are fully optimized. None of them has a planar structure, but each of the benzene rings is in a separate plane. In the most stable tautomer L1, the phenolic protons are engaged in the intramolecular-hydrogen bond with the azomethine nitrogen atoms. Tautomerization of L1 can occur in two different pathways which are computationally studied using DFT and the Atoms In Molecules (AIM) analysis. Both pathways have the same barrier energy.



6.
QSAR STUDIES OF HEPT DERIVATIVES AS ANTI-HIV DRUGS USING THE RASMS METHOD

J. Tong, X. Zhao, L. Zhong, J. Chang
Shaanxi University of Science and Technology, Xi'an, P. R. China
Keywords: random sampling analysis on molecular surface (RASMS), HEPT derivatives, quantitative structure activity relationship (QSAR), multiple linear regression (MLR)

Abstract >>
Random sampling analysis on the molecular surface (RASMS) is used to describe the chemical structures of 35 HEPT derivatives as anti-HIV drugs. Here a quantitative structure activity relationship (QSAR) model is built by multiple linear regression (MLR). The estimation stability and prediction ability of the model are strictly analyzed by both internal and external validations. The correlation coefficients of the established MLR model, leave-one-out (LOO) cross-validation, and predicted values versus experimental ones of external samples were r 2 = 0.851, = 0.746, and r 2(test) = 0.815 respectively. The satisfactory results show that RASMS can express the information related to the biological activity of HEPT derivatives.



7.
QUANTUM CHEMICAL ANALYSIS OF THE MOLECULAR STRUCTURE AND VIBRATIONAL SPECTRUM OF ARGLABIN

L. K. Abulyaissova1, S. M. Adekenov2
1Buketov Karaganda State University, Karaganda, Republic of Kazakhstan
2International Scientific Industrial Holding Company "Fitokhimiya", Karaganda, Republic of Kazakhstan
Keywords: арглабин, квантово-химические методы Хартри, Фока и теории функционала плотности, колебательный ИК спектр, arglabin, quantum chemical Hartree-Fock and density functional methods, vibrational IR spectrum

Abstract >>
Results of a theoretical study of the molecular structure of arglabin are pesented. Quantum chemical calculations of the geometry and physicochemical characteristics of arglabin are performed by the semi-empirical РМ6 method, the non-empirical Hartree-Fock method, and the hybrid B3LYP DFT method with 6-31G and 6-31G( d ) basis sets. By the B3LYP/6-31G( d ) method the vibrational frequencies and intensities of IR absorption bands of arglabin are also calculated and the detailed interpretation of the IR spectrum is given. The theoretical frequencies are well consistent with the experimental data.



8.
RAMAN SPECTRAL STUDY OF CuCrS2 CRYSTALS IN THE TEMPERATURE RANGE OF 5-300 K

A. V. Selivanova1, V. V. Sokolov2, B. A. Kolesov1,2
1Novosibirsk National Research State University, Novosibirsk, Russia
2Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
Keywords: КР спектроскопия, слоистые кристаллы, низкие температуры, Raman spectroscopy, layered crystals, low temperatures

Abstract >>
The work presents Raman spectra of platelike crystals of the CuCrS 2 compound, which were grown from polycrystalline CuCrS 2 by the CVD method with an elementary iodine as a carrier. The spectra are measured in the temperature range of 5-300 K. Observed vibrational modes are assigned based on the temperature dependences of their frequencies. In the temperature range of magnetic ordering ( Т < 40 K) a weak increase is observed in the frequencies of totally symmetric vibrations, which is interpreted as a result of the phonon-magnon interaction.



9.
STRUCTURE, OPTICAL AND ELECTROCHEMICAL PROPERTIES OF BINUCLEAR COMPLEXES WITH PLATINATED 2-PHENYLBENZOTHIAZOL AND BRIDGING 2-MERCAPTO-DERIVATIVES OF PYRIDINE, PYRIMIDINE, BENZOTHIAZOLE, AND BENZOXAZOLE

E. A. Katlenok1, A. A. Zolotarev2, A. Yu. Ivanov2, S. N. Smirnov2, K. P. Balashev1
1Gertsen Russian State Pedagogical University, St. Petersburg, Russia
2St. Petersburg State University, St. Petersburg, Russia
Keywords: биядерные циклометаллированные комплексы Pt(II), РСА, ЯМР Н, Pt спектроскопия , электронная спектроскопия поглощения и испускания, вольтамперометрия окисления и восстановления, binuclear cyclometalated complexes of Pt(II), X-ray crystallography, Н , Pt NMR spectroscopy , electronic absorption and emission spectroscopy, redox voltammetry

Abstract >>
Binuclear [Pt(bt)m-(N^S)] 2 complexes (bt - is the deprotonated form of 2-phenylbenzothiazole, (N^S) - = 2-mercaptopyridineate, 2-mercaptopyrimidineate, 2-mercaptobenzothiazoleate, 2-mercaptobenzoxazoleate ions) are characterized by the following methods: X-ray crystallography, 1Н and 195Pt NMR spectroscopy, electronic absorption and emission spectroscopy, cyclic voltammetry. The occurrence of the Pt-Pt chemical bond and complexes in both crystalline state and solution in the form of cis -N (bt),S-binding isomers with the asymmetrical arrangement of two cyclometalated and two bridging ligands is shown. Long-wavе absorption bands and luminescence of the complexes in the red spectral range are due to spin-allowed and spin-forbidden optical charge transfer transitions from the metal-metal bond to the metalated ligand. In cyclic voltammetry, two-electron redox waves of the complexes are attributed to metal- and ligand-centered processes involving s* HOMO and p*(bt) LUMO of the complexes.



10.
MOLECULAR STRUCTURE AND VIBRATIONAL AND CHEMICAL SHIFT ASSIGNMENTS OF (4R)-5-ENO-4,7-EPIDIOXY-3,7-O-METHYL-1,2-O-(S)-TRICHLOROETHYLIDENE-5,6,8-TRIDEOXY-α-D-THREO-1,4-FURANO-4,7-DIULO-OCTOSE BY DFT AND AB INITIO HF CALCULATIONS

T. Karakurt1, M. Dinзer2, F. Зetin3
1Ahi Evran University, Kırşehir, Turkey
2Ondokuz Mayıs University, Samsun, Turkey
3Ege University, İzmir, Turkey
Keywords: X-ray structure determination, DFT, HF, GIAO, H and C NMR , IR spectra, vibrational assignment

Abstract >>
Elemental analyses, single crystal X-ray diffraction method, and 1H and 13C NMR spectral techniques are used to synthesize and characterize the crystal structure of 4-diethylamino-2-{[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenol. In order to calculate the molecular geometry along with vibrational frequencies and the gauge including atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the title crystal structure in the ground state, the Hartree-Fock (HF) and density functional theory (DFT) methods with 6-311G( d,p ) basis sets are utilized. The assignments of the vibrational frequencies are calculated with the help of the potential energy distribution (PED) analysis using the VEDA 4 software. Experimental data are used for comparison. The molecule contains C-H⋯O intra-inter-molecular interactions.



11.
GAS-PHASE DEPOSITION OF COMPLEX HIGH-MELTING COATINGS ON CARBON FIBER MATERIAL

V. V. Lozanov1, N. I. Baklanova1, N. B. Morozova2
1Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
Keywords: осаждение из газовой фазы, карбид гафния, иридий, покрытия, углеродный волокнистый материал, vapor deposition, hafnium carbide, iridium, coatings, carbon fiber material

Abstract >>
The possibility of modifying carbon materials by RCVD and MOCVD of complex high-melting coatings consisting of the inner hafnium carbide layer and the outer iridium layer is studied. The morphological features, microstructure, and phase composition of the carbide and complex HfC-Ir coating on a carbon material are examined by scanning electron microscopy and powder X-ray diffraction analysis. The HfC coating is uniform, continuous, repeating the geometry of a carbon substrate. A scheme of chemical reactions describing the processes of hafnium transfer on carbon in the form of gaseous hafnium fluorides with a lower valence is proposed. The iridium coating consists of slightly elongated crystallites and has a good adhesion to the carbide layer.



12.
CRYSTAL STRUCTURE OF TWO IONIC SPARFLOXACIN COMPOUNDS

A. D. Vasiliev1,2, N. N. Golovnev1
1Siberian Federal University, Krasnoyarsk, Russia
2Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russia
Keywords: кристаллическая структура, катион спарфлоксациниума, π-π-взаимодействие, тетрагалогенид-анионы цинка и кадмия, crystal structure, sparfloxacindi-ium cation, zinc and cadmium tetrahalide anions, hydrogen bonds, π-π interaction

Abstract >>
The structure of two new ionic compounds of sparfloxacin (C 19H 22F 2N 4O 3, SfH), SfH 3[ZnCl 4]×1.5H 2O (I) and SfH 3[CdBr 4]×H 2O (II), is determined. Crystallographic data are as follows: for I a = 14.505(3) Å, b = 12.615(3) Å, c = 29.118(7) Å, V = 5254(4)Å 3, space group Pbca , Z = 8; for II a = 13.2822(5) Å, b = 10.2564(4) Å, c = 21.3250(8) Å, b = 100.7248(4)°, V = 2854.3(3) Å 3, space group P 2 1/ n , Z = 4. The structures of the compounds are stabilized by intra- and intermolecular hydrogen bonds and the structure of I is additionally stabilized by the p-p interaction between the SfH ions.



13.
PHYSICOCHEMICAL STUDY OF AMMONIUM DICOBALT(II)-OCTA-MOLYBDENUM WITH THE COMPOSITION (NH4)2[Co(H2O)4]2[Mo8O27]·6H2O

G. Z. Kaziev1, H. Q. Saul2, A. F. Stepanova1, V. N. Khrustalev3,4, A. de Ita2, N. A. Panurin1
1Moscow State Pedagogical University, Moscow, Russia
2Universidad Autonoma Metropolitana, Azcapotzalco, Mexico
3Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, Russia
4Peoples’ Friendship University of Russia, Moscow, Russia
Keywords: синтез, гетерополисоединения, октамолибденодикобальтат(II), РСА, ИК спектроскопия, ТГА, synthesis, heteropolycompounds, octamolybdenum cobaltate(II), single crystal XRD, IR spectroscopy, TGA

Abstract >>
Ammonium dicobalt(II)-octa-molybdenum with the composition (NH 4) 2[Co(H 2O) 4] 2[Mo 8O 27]×6H 2O (I) is synthesized and studied by X-ray diffraction, IR spectroscopy, and thermogravimetry. The compound crystallizes in a triclinic system with the following unit cell parameters: a = 8.62923(9) Å, b = 9.4795(10) Å, c = 12.2071(13) Å, a = 104.326(2)°, b = 109.910(2)°, g = 100.820(2)°, V = 868.18(16) Å 3, ρ (calc.) = 3.071 g/cm 3, Z = 1. Space group is Р -1. IR spectroscopic and thermogravimetric analyses are performed.



14.
STRUCTURE OF [Pd2(H2L1)Cl4] AND [Pd2(H2L1)Cl4]·0.5CH2Cl2 COMPOUNDS WITH CHIRAL BIS-α-SULFANYL OXIME, A DERIVATIVE OF NATURAL MONOTERPENOID (+)-3-CARENE (H2L1)

T. E. Kokina1,2, L. A. Glinskaya1, N. B. Gorshkov2,3, N. V. Kuratieva1,2, I. V. Korol'kov1,2, A. V. Tkachev2,3, S. V. Larionov1,2
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National Research State University, Novosibirsk, Russia
3Vorozhtsov Institute of Organic Chemistry, Russian Academy of Sciences, Novosibirsk, Russia
Keywords: комплекс, бис-α-сульфанилоксим, Pd, кристаллическая и молекулярная структура, complex, bis-α-sulfanyl oxime, Pd, crystal and molecular structure

Abstract >>
The complex of the composition [Pd 2(H 2L 1)Cl 4] (I) (H 2L 1 is a chiral bis-α-sulfanyl oxime, a derivative of natural monoterpenoid (+)-3-carene) is synthesized. Single crystals of I and solvate [Pd 2(H 2L 1)Cl 4]×0.5CH 2Cl 2 (II) are grown. According to the X-ray crystallographic data, the crystal structure of I consists of acentric molecules of the binuclear [Pd 2(H 2L 1)Cl 4] complex. The structure of solvate II consists of the molecules of binuclear complex I and CH 2Cl 2 molecules. The PdCl 2NS coordination sites are distorted squares (trapezia). In the structures of I and II, the PdCl 2 fragments are in the transoid position. In I, the Cl 2NS planes of the two coordination sites are nearly parallel (the angle between the planes is 7.7(1)°). The similar angle in solvate II is 22.0(1)°.



15.
SODIUM HETEROPOLYHEXAMOLYBDENUMNICKELATE (II) Na4[Ni(OH)6Mo6O18]·16H2O WITH AN ANDERSON ANION: SYNTHESIS AND CRYSTAL STRUCTURE

N. I. Gumerova1, N. A. Melnik1, G. M. Rozantsev1, V. N. Baumer2,3, S. V. Radio1
1Donetsk National University, Vinnytsia, Ukraine
2Institute for Single Crystals, National Academy of Sciences of Ukraine, Kharkiv, Ukraine
3Karazin Kharkiv National University, Kharkiv, Ukraine
Keywords: гетерополисоединение, молибдат, структура Андерсона, кристаллическая структура, рентгеноструктурный анализ, heteropolycompound, molybdate, Anderson structure, crystal structure, single crystal X-ray diffraction

Abstract >>
Conditions are determined for the formation of sodium heteropolyhexamolybdenumnickelate(II) Na 4[Ni(OH) 6Мо 6O 18]·16H 2O (I) in a Ni(NO 3) 2-Na 2МоO 4-HNO 3-H 2O solution acidified to Z = ν(H +)/ν(МоO ) = 1.00. Synthesized salt I is investigated by chemical analysis, single crystal XRD, powder XRD, thermal analysis, and IR spectroscopy. The heteropolyanion is shown to belong to the Anderson type. Compound I is analyzed by single crystal XRD ( M r = 1404.61, triclinic, space group P , a = 8.0586(4) Å, b = 10.5445(6) Å, c = 12.1374(5) Å, α= 69.557(5)Å, β = 70.604(4)Å, γ = 84.123(4)Å, V = 911.45(8) Å 3) to find that it is isostructural to Na 4[Ni(OH) 6W 6O 18]·16H 2O. All metal atoms in the structure of I are in an octahedral environment: the coordination sphere of the Ni heteroatom consists of OH groups; that of Mo consists of O atoms and OH groups; Na atoms are linked to the heteropolyanion via the terminal O atoms of the polyanion and surrounded by water molecules. In the crystal packing, the [Ni(OH) 6Mo 6O 18] 4- anions lie in planes parallel to (1 0) and the polyanion layers alternate with those formed by the paired octahedra [Na 2(μ-H 2O) 2(H 2O) 6(O) 2] in the direction of the y axis.



16.
CRYSTAL STRUCTURES AND CHARACTERIZATION OF TWO RARE-EARTH-GLUTARATE COORDINATION NETWORKS: ONE-DIMENSIONAL [Nd(C5H6O4)(H2O)4]·Cl AND THREE-DIMENSIONAL [Pr(C5H6O4)(C5H7O4)(H2O)]·H2O

S. Hussain1, I.U. Khan1, W.T.A. Harrison2, M.N. Tahir3
1Government College University, Lahore, Pakistan
2University of Aberdeen, Aberdeen, Scotland
3University of Sargodha, Sargodha, Pakistan
Keywords: synthesis, crystal structure, coordination polymer, neodymium, praseodymium

Abstract >>
The synthesis, crystal structures, and characterization (IR, TGA/DSC) of [Nd(C 5H 6O 4)·(H 2O) 4]·Cl (1) and Pr(C 5H 6O 4)(C 5H 7O 4)(H 2O)]·H 2O (2) are described. Compound 1 is a one-dimensional coordination polymer containing double chains incorporating pairs of edge-sharing NdO 9 polyhedra linked by glutarate dianions. A network of O-H⋯O and O-H⋯Cl hydrogen bonds helps to consolidate the structure. Compound 2 is a three-dimensional coordination polymer incorporating chains of edge-sharing PrO 10 polyhedra. Its glutarate ion adopts an extended conformation, whereas its hydrogen glutarate ion takes on a twisted conformation. O-H⋯O hydrogen bonds are seen in the crystal structure, which features small channels occupied by water molecules. Crystal data: 1, C 5H 14ClNdO 8, M r = 381.85, monoclinic, P 2 1/ c (No. 14), a = 8.9763(6) Å, b = 15.9277(11) Å, c = 8.8690(6) Å, β = 112.090(2)°, V = 1174.94(14) Å 3, Z = 4, R ( F ) = 0.016, wR ( F 2) = 0.037. 2, C 10H 17O 10Pr, M r = 438.15, orthorhombic, Pbca (No. 61), a = 16.3030(7) Å, b = 8.6714(4) Å, c = 19.3899(8) Å, V = 2741.1(2) Å 3, Z = 8, R ( F ) = 0.020, wR ( F 2) = 0.050.



17.
TWO ISOMERIC STRUCTURES OF OXOVANADIUM(V) COMPLEXES WITH HYDRAZONE AND 8-HYDROXYQUINOLINE LIGANDS

G.-H. Sheng1, X.-S. Cheng2, Z.-L. You2, H.-L. Zhu1
1Shandong University of Technology, Zibo, P. R. China
2Liaoning Normal University, Dalian, P. R. China
Keywords: hydrazone ligand, 8-hydroxyquinoline, oxovanadium complex, crystal structure, thermal property

Abstract >>
Two new oxovanadium(V) complexes [VOL 1(HQ)] (1) and [VOL 2(HQ)] (2) are prepared by the reaction of [VO(acac) 2] (where acac = acetylacetonate), 8-hydroxyquinoline (HHQ) with 4-bromo- N'-(3-ethoxy-2-hydroxybenzylidene)benzohydrazide (H 2L 1) and 2-bromo- N'-(3-ethoxy-2-hydroxybenzylidene)benzohydrazide (H 2L 2), respectively, in methanol. Crystal and molecular structures of the complexes are determined by elemental analysis, infrared spectroscopy, and single crystal X-ray diffraction. Complex 1 crystallizes in the monoclinic space group P 2 1/ c , with unit cell dimensions a = 12.5236(13) Å, b = 22.5260(15) Å, c = 16.7029(13) Å, b = 90.054(2)°, V = 4712.0(7) Å 3, Z = 8, GOOF = 1.024, R 1 = 0.0586 and wR 2 = 0.0835. Complex 2 crystallizes in the triclinic space group P -1, with unit cell dimensions a = 7.4344(12) Å, b = 10.8677(16) Å, c = 14.687(2) Å, α = 85.327(5)°, β = 77.357(5)°, γ = 84.896(5)°, V = 1150.9(3) Å 3, Z = 2, GOOF = 1.153, R 1 = 0.0917 and wR 2 = 0.3014. The V atoms are in the octahedral coordination. Thermal stability of the complexes is also studied.



18.
X-RAY STRUCTURE OF AN AMIDE-APPENDED CHLOROMERCURATED DERIVATIVE OF 2-PHENYLQUINOLINE

C.-Y. Lin, W. Henderson, B.K. Nicholson
University of Waikato, Hamilton, New Zealand
Keywords: synthesis, mercury complexes, orthometallation reactions, crystal structure

Abstract >>
Reaction of the morpholine amide derivative of 2-phenyl-4-quinolinecarboxylic acid with mercury(II) acetate and lithium chloride results in chloromercuration at the ortho position on the phenyl ring; the complex was characterised by ESI mass spectrometry and an X-ray structure determination.



19.
MOLECULAR STRUCTURE OF 3-OXO-URS-12-EN-28-OIC ACID ANHYDRIDE

N. I. Medvedeva1, K. Yu. Suponitskii2, T. V. Lopatina1, A. N. Lobov1, A. I. Poptsov1, O. B. Kazakova1
1Institute of Organic Chemistry, Ufa Scientific Centre, Russian Academy of Sciences, Ufa, Russia
2Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, Russia
Keywords: ангидрид 3-оксо-урс-12-ен-28-овой кислоты, синтез, рентгеноструктурный анализ, 3-oxo-urs-12-en-28-oic acid anhydride, synthesis, single crystal X-ray diffraction analysis

Abstract >>
The molecular structure of 3-oxo-urs-12-en-28-oic acid anhydride is determined. Crystals of C 60H 90O 5 compound (III) are monoclinic, space group С2, at 100 K a = 15.1308(13) Å, b = 23.5150(19) Å, c = 15.1275(12) Å, β = 108.276(2)°. Molecules in the crystal are located in a special position on axis 2.



20.
STAR-LIKE DEXTRAN-POLYACRYLAMIDE POLYMERS: PROSPECTS OF USE IN NANOTECHNOLOGIES

N. V. Kutsevol1, V. A. Chumachenko1, M. Rawiso2, V. F. Shkodich3, O. V. Stoyanov3
1Taras Shevchenko National University of Kyiv, Kyiv, Ukraine
2Institut Charles Sadron, Strasbourg Cedex 2, France 3
3Kazan National Research Technological University, Kazan, Russia
Keywords: декстран, полиакриламид, разветвленный полимер, полиэлектролит, наночастица, dextran, polyacrylamide, branched polymer, polyelectrolyte, nanoparticle

Abstract >>
Branched star-like dextran-polyacrylamide copolymers in nonionic and ionic forms are used as matrices for the fabrication of silver nanoparticles. It is demonstrated that due to the features of their molecular structure providing a high local concentration of functional groups, branched polymers stabilize silver nanoparticles more efficiently as compared with their linear analogs. Stable silver colloids are obtained in a branched anionic matrix, meanwhile a linear matrix does not stabilize a nanosystem.



21.
CRYSTAL HYDRATES OF ORGANIC COMPOUNDS

A. M. Banaru, Yu. L. Slovokhotov
Lomonosov Moscow State University, Moscow, Russia
Keywords: кристаллогидрат, водный ассоциат, планарный граф, протоноизбыточность, crystal hydrate, water associate, planar graph, proton excess

Abstract >>
Structures of different classes of organic crystal hydrates are considered and their structural classification is presented based on the dimensionality and planarity of the included (Н 2О) n motif (water associate). The structural data are generalized with respect to the proton excess of the water associate.



22.
CALCULATIONS OF THE GEOMETRY AND BINDING ENERGY OF THE VAN DER WAALS COMPLEX OF ETHYLENE WITH OXYGEN C2H4-O2

G. A. Bogdanchikov1,2, A. V. Baklanov1,2
1Voevodsky Institute of Chemical Kinetics and Combustion, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: квантовая химия, МР2-расчеты, ван-дер-ваальсовы комплексы с молекулярным кислородом, энергия связи, quantum chemistry, МР2 calculations, van der Waals complexes with molecular oxygen, binding energy

Abstract >>
Quantum chemistry methods are used to analyze in detail the structure of the van der Waals complex of ethylene with oxygen C 2H 4-O 2, and binding energies for stable configurations of the complex are calculated. The calculations are carried out by the MP2 method using the 6-311++G(2 d ,2 p ) and aug-cc-pV n Z ( n = 2, 3, 4) basis sets. It is demonstrated that the most stable structure of the van der Waals complex of ethylene with oxygen is a structure with C 2 v symmetry, where the oxygen and ethylene molecules are located parallel and lie in the same plane. The calculation of the binding energy for this structure using the aug-cc-pV n Z ( n = 2, 3, 4) basis sets with the extrapolation of results to the infinite basis set limit ( n → ∞) gives a value of 206 cm -1.



23.
CRYSTALLOGRAPHIC ANALYSIS OF THE STRUCTURE OF SCANDIUM BOROCARBOSILICIDE. HIERARCHY IN THE HIGHLY SYMMETRICAL ORDERING OF ATOMIC GROUPS AND ATOMS

S. V. Borisov, S. A. Magarill, N. V. Pervukhina
Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
Keywords: кристаллографический анализ, катионные и анионные подрешетки, борокарбосилицид скандия, иерархия упорядочения, crystallographic analysis, cation and anion sublattices, scandium borocarbosilicide, ordering hierarchy

Abstract >>
A crystallographic analysis of the highly symmetrical cubic structure of Sc 0,8B 9,64C 0,53Si 0,057 is conducted of both centers of the [B 12] and [B 10] cluster groups with Sc and Si atoms and separately all individual atoms. In the first case, the analysis reveals an ordering with an I cub sublattice ( а ≈ 5.1 Å) and a competing ordering with an F cub sublattice ( а ≈ 6.8 Å). In the second case (for individual atoms), the analysis reveals orderings with analogous sublattices with twice as small parameters.



24.
STRUCTURE OF THE PRODUCT OF 1,8-DIAZABICYCLO[5.4.0]UNDECANE-7-ENE SUBSTITUTION FOR CHLORINE ATOMS IN DICHLORINE SUBSTITUTED Fe(II) CLATHROCHELATE

M. A. Vershinin1, A. B. Burdukov1, N. V. Pervukhina1, I. V. Eltsov2
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: клатрохелаты, нуклеофильное замещение, РСА, ЯМР, clathrochelates, nucleophilic substitution, single crystal X-ray diffraction, NMR spectroscopy

Abstract >>
Methods of X-ray diffraction analysis and nuclear magnetic resonance are used to determine the molecular structure of macrobicyclic boron-capped tris -dioxymate iron(II) clathrochelate containing an annellated 5-membered heterocycle.



25.
SYNTHESIS AND CRYSTAL STRUCTURE OF A π-COMPLEX OF Cu(CF3SO3) WITH 5-(ALLYLTHIO)-1-[2-(TRIFLUOROMETHYL)PHENYL]-1H-TETRAZOLE OF THE COMPOSITION [Cu2(C11H9F3N4S)2(CF3SO3)2]

Yu. I. Slyvka
Franko National University, Lviv, Ukraine
Keywords: синтез, медь(I), π-комплекс, тетразол, кристаллическая структура, synthesis, copper(I), π complex, tetrazole, crystal structure

Abstract >>
By alternating current electrochemical synthesis a new [Cu 2( atfmphet ) 2(CF 3SO 3) 2] π complex is obtained from the alcohol solution of Cu(CF 3SO 3) 2 and 5-(allylthio)-1-[2-(trifluoromethyl)phenyl]-1 H -tetrazole ( atfmphet ) and studied using single crystal X-ray diffraction.



26.
CRYSTAL STRUCTURE OF THE INCLUSION COMPOUND OF A POROUS METAL-ORGANIC POLYMER WITH 2-CYCLOPENTENE-1-ONE

I. S. Khan1,2, D. G. Samsonenko1,2, V. P. Fedin1,2
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: кристаллическая структура, пористые координационные полимеры, соединение включения, цинк, crystal structure, porous coordination polymers, inclusion compounds, zinc

Abstract >>
The inclusion compound of the composition [Zn 2(dmf)(bdc)(lac)]×C 5H 6O is obtained by keeping a porous homochiral metal-organic polymer of the composition [Zn 2(dmf)(bdc)(lac)]·DMF (DMF = N,N-dimethylformamide, H 2bdc = terephthalic acid, H 2lac = S -lactic acid) in liquid 2-cyclopentene-1-one, and the crystal structure of the compound is determined.



27.
CRYSTAL STRUCTURE OF COPPER(I) THIOSEMICARBAZONE COMPLEX [CuI(PPh3)(catsc)]

E. Shahsavani1, N. Feizi2, V. Eigner3, M. Dusek3, A.D. Khalaji4
1Payame Noor University, Mashhad, Iran
2Institute of Chemical Technology, Prague, Czech Republic
3Institute of Physics of the ASCR, Prague 8, Czech Republic
4Golestan University, Gorgan, Iran
Keywords: copper(I), thiosemicarbazone, crystal structure, single crystal

Abstract >>
In this paper, we report the preparation of a four-coordinated copper(I) thiosemicarbazone complex [CuI(PPh 3)(catsc)] from the reaction of PPh 3 and catsc (3-phenylpropenalthiosemicarbazone) with CuI. The synthesized complex is characterized by elemental analyses (CHNS) and FT-IR spectroscopy. The crystal structure of [CuI(PPh 3)(catsc)] is investigated by single crystal X-ray diffraction. The catsc coordinates to the copper(I) ion as a bidentate ligand via the N and S atoms. The complex has a distorted tetrahedral coordination geometry.



28.
СRYSTAL STRUCTURE AND MAGNETIC PROPERTY OF A NEW TWO-DIMENSIONAL COORDINATION POLYMER CONSTRUCTED BY 1,4-BIS(1,2,4-TRIAZOL-1-YLMETHYL)-BENZENE AND 4,4'-SULFONYLDIBENZOIC ACID

X.J. Xu
Yancheng Teachers University, Yancheng, Jiangsu 224002, P. R. China
Keywords: Ni(II) complex, 4,4'-sulfonyldibenzoic acid, 1,4-bis(1,2,4-triazol-1-ylmethyl)-benzene, crystal structure, magnetic property

Abstract >>
A two-dimensional Ni(II) complex {[Ni(BTX)(SDBA)(H 2O)]·0.29H 2O} n (1) (BTX = 1,4-bis(1,2,4-triazol-1-ylmethyl)-benzene, H 2SDBA = 4,4'-sulfonyldibenzoic acid) is synthesized and characterized using single crystal X-ray diffraction, IR spectroscopy, and elemental analysis. The single crystal X-ray diffraction analysis reveals that complex 1 is a two-dimensional polymer containing 28-membered rings based on the rhomboid subunit [Ni 2(C 14H 8O 6S) 2] with a Ni-Ni separation of 12.923 Å. The thermal stability and magnetic property of the title complex are briefly investigated.



29.
CRYSTAL STRUCTURE, AND FLUORESCENT PROPERTIES OF A 1D ZN(II) COORDINATION POLYMER BASED ON 5-NITRO-1,3-BENZENEDICARBOXYLIC ACID

X.J. Xu
Yancheng Teachers University, Yancheng, Jiangsu 224002, P. R. China
Keywords: Zn(II) complex, 5-nitro-1,3-benzenedicarboxylic acid, crystal structure, one-dimensional chain, fluorescent property

Abstract >>
A one-dimensional Zn(II) complex [Zn(Im) 2(NO 2-BDC)] n (1) (Im = Imdazole, NO 2-H 2BDC = 5-nitro-1,3-benzenedicarboxylic acid) is synthesized and characterized using single crystal X-ray diffraction, IR spectroscopy and elemental analysis. Single crystal X-ray diffraction analysis reveals that complex 1 is a one-dimensional chain polymer with a Zn⋯Zn separation of 9.6190(2) Å arranged parallel to the (1 0 0) crystal direction. In addition, the luminescence measurements reveal that complex 1 exhibits strong fluorescent emissions in the solid state at room temperature.



30.
CRYSTAL STRUCTURES OF TWO N-HETEROCYCLIC CARBENE-PALLADACYCLES

H.M. Li, X.Q. Liu, Z.Q. Wang, W.J. Fu, C. Xu
Luoyang Normal University, Luoyang, Henan, P. R. China
Keywords: N-heterocyclic carbene, palladacycle, C-H⋯Cl hydrogen bond, π⋯π interaction

Abstract >>
The crystal structures of two N-heterocyclic carbene (NHC)-palladacycles are determined by single crystal X-ray diffraction. The intermolecular C-H⋯Cl hydrogen bonds and π⋯π interactions are found in the crystals.



31.
STRUCTURE AND THERMAL PROPERTIES OF THE MOLYBDENUM COMPLEX Mo(acac)3

A. Yu. Ledneva1, S. B. Artemkina1,2, D. A. Piryazev1, V. E. Fedorov1,2
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: молибден, ацетилацетон, синтез, кристаллическая структура, термический анализ, molybdenum, acetylacetone, synthesis, crystal structure, thermal analysis

Abstract >>
A method for the synthesis of the Mo(acac) 3 complex is proposed and its crystal structure is determined by single crystal X-ray diffraction. Space group P 2 1/ c , a = 19.7538(5) Å, b = 7.4821(2) Å, c = 34.6190(8) Å, b = 96.8055(12)°, V = 5080.6(2) Å 3, Z = 12. The compound is studied by the thermogravimetric analysis, and MoO 3 is shown to be the result of its decomposition.



32.
STRUCTURE OF THE FRAMEWORK COMPLEX K0.4Cs0.6{Cd(H2O)2Re6S8(CN)4(OH)(H2O)}·8H2O

A. Yu. Ledneva1, A. V. Virovets1,2, N. G. Naumov1,2
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: синтез, рений, октаэдрический кластер, кадмий, синтез, топологическая кристаллохимия, водородная связь, synthesis, rhenium, octahedral cluster, cadmium, synthesis, topological crystal chemistry, hydrogen bond

Abstract >>
By single crystal X-ray diffraction, the structure of a new compound based on octahedral mixed-ligand anionic cluster complexes of rhenium and cadmium(II) cations is determined: K 0.4Cs 0.6{Cd(H 2O) 2Re 6S 8(CN) 4(OH)(H 2O)}·8H 2O (1). The compound has a framework structure with a pts (platinum sulfide) topology. The cluster anions are additionally chained together by strong OH…H 2O hydrogen bonds between the terminal ligands of neighboring clusters; the O…O distance is 2.464 Å.