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Journal of Structural Chemistry

2011 year, number 5

1.
MATRIX ELEMENTS FOR DIPOLE TRANSITIONS IN THE STATEMENT OF THE QUANTUM PROBLEM FOR MOLECULES WITH RESTRICTIONS ON NUCLEAR MOTION

L. A. Gribov, N. I. Prokofieva
Keywords: quantum chemistry, quantum equations, matrix elements
Pages: 871-878

Abstract >>
Based on the previously proposed solution for the Schrödinger equation, which corresponds to the representation of a molecule as a dynamically stable geometric figure [1-3] and explicitly reflects the continuous correlation between electronic and nuclear motions with retaining the separation of variables, expressions for the matrix elements of the dipole transition are obtained. It is shown that the equation common for all states has the matrix form. The appearance of parameters having simple meanings and simultaneously affecting both vibrational and electronic components of the general wave function and electron vibrational energy levels is noted. This enables the statement and solution of the corresponding inverse spectral problems.
																								



2.
AB INITIO CALCULATIONS OF CHEMICAL BOND PARAMETERS AND THE BAND STRUCTURE OF A TWO-DIMENSIONAL SYSTEM: GRAPHENE/MnO(001)

V. V. Ilyasov, D. A. Velikokhatskii, I. V. Ershov, I. Y. Nikiforov, T. P. Zhdanova
Keywords: band structure, chemical bond, magnetism, Fermi surface, ultrathin films, graphene, manganese monoxide
Pages: 879-890

Abstract >>
The results of the DFT studies of the band structure, Fermi surface, and chemical bond in ultrathin graphene/MnO(001) and MnO(001) films are presented, and the features of the interatomic interactions at the initial stage of the growth of graphene islands on the manganese oxide surface are considered. The features of spin state in the valence band and at the Fermi level in these systems are discussed. The magnetic moment on the Mn atom is estimated, and the effect of spin polarization on oxygen and carbon atoms is found. Their nature is discussed. Based on the structural energy calculations of 2D graphene/MnO(001) and 2D MnO(001), the stability of the systems is established, and the chemical bond energy is determined.
																								



3.
A THEORETICAL STUDY OF LITHIUM ABSORPTION IN AMORPHOUS AND CRYSTALLINE SILICON

Z. I. Popov, A. S. Fedorov, A. A. Kuzubov, T. A. Kozhevnikova
Keywords: diffusion, quantum chemical calculations, amorphous silicon
Pages: 891-899

Abstract >>
Lithium absorption in silicon is studied at the DFT level. By means of the developed method of modeling the structure of amorphous silicon, including with impurities, it is shown that with an increase in the lithium concentration intermediate amorphous LixSiy phases, up to the crystalline Li15Si4 phase, form in crystalline silicon. An increase in the silicon cell volume, as it is filled with lithium, is calculated. A nonlinear dependence of silicon voltage on lithium intercalation is found. The lithium diffusion coefficient in crystalline silicon at a low lithium concentration is calculated and it is demonstrated for amorphous silicon that lithium diffusion is substantially accelerated by the lattice deformation inherent in amorphous silicon. The calculated values can be used in the production of high-capacity lithium ion batteries with a silicon anode.
																								



4.
A QUANTUM CHEMICAL STUDY OF THE FORMATION OF 2-HYDROPEROXY-COELENTERAZINE IN THE 2+-REGULATED PHOTOPROTEIN OBELIN

L. Y. Antipina, F. N. Tomilin, E. S. Vysotskii, S. G. Ovchinnikov
Keywords: coelenterazine, 2-hydroperoxy-coelenterazine, Obelia longissima, Renilla muelleri
Pages: 900-905

Abstract >>
The 2+-regulated photoprotein obelin determines the luminescence of the marine hydroid Obelia longissima. Bioluminescence is initiated by calcium and appears as a result of the oxidative decarboxylation related to the coelenterazine substrate. The luciferase of the luminescent marine coral Renilla muelleri (RM) also uses coelenterazine as a substrate. However, three proteins are involved in the in vivo bioluminescence of these animals: luciferase, green fluorescent protein, and 2+-regulated coelenterazine-binding protein (). In fact, CBP that contains one strongly bound coelenterazine molecule is the RM luciferase substrate in the in vivo bioluminescent reaction. Coelenterazine becomes available for oxygen and the reaction with luciferase only after binding CBP with calcium ions. Unlike 2+-regulated photoproteins, the coelenterazine molecule is not activated by oxygen in the CBP molecule. In this work, by means of quantum chemical methods the behavior of substrates in these proteins is analyzed. It is shown that coelenterazine can form different tautomers: CLZ(2H) and CLZ(7H). The formation of 2-hydroperoxy-coelenterazine is studied. According to the obtained data, these proteins use different forms of the substrates for the reaction. In obelin, the substrate is in the CLZ(2H) form that affords hydrogen peroxide. In RM, coelenterazine is in the CLZ(7H) form, and therefore, CBP is not activated by oxygen.
																								



5.
MODELING OF THE BIS(GLYCINATO)COPPER(II) CIS-TRANS ISOMERIZATION PROCESS: THEORETICAL ANALYSIS

V. Gomzi
Division of Organic Chemistry and Biochemistry, Quantum Organic Chemistry Group, Ruđer Bošković Institute
vgomzi@irb.hr
Keywords: copper(II), glycine, isomerization, DFT calculation, PCM
Pages: 906-916

Abstract >>
In a number of theoretical works, the cis-trans isomerization of bis(glycinato)copper(II) and its interaction with water molecules is investigated. The interactions with the water medium modeled either by adding water molecules explicitly or through the Polarized Continuum Model (PCM) are investigated by the density functional (B3LYP) method in order to question the reliability of theoretical results. The crucial dependence of theoretical energies on the accuracy of PCM corrections is established. It is shown that for bis(glycinato)copper(II) the differences of isomer energies are of the order of the upper limit of the reliability of PCM corrections. Based on the calculation results, two possible mechanisms for the cis-trans isomerization are proposed. It is shown that only the inclusion of two explicit water molecules enables the modeling of the isomerization mechanism involving the interchange of glycine and water oxygen atoms in copper coordination.
																								



6.
A 31P NMR STUDY OF LIGAND SUBSTITUTION IN HETEROMETALLIC Ru/Zn COMPLEXES

G. A. Kostin, A. O. Borodin, S. V. Tkachev, N. V. Kuratieva
Keywords: ruthenium, zinc, heterometallic complexes, ligand substitution, structural analysis
Pages: 917-921

Abstract >>
Based on the 31P NMR data, equilibriums in the [RuNO(NO2)4OHZn(TPPO)3]-Py system are quantitatively described, and equilibrium constants of dissociation of the initial complex and organic ligand substitution are determined. The stability of heterometallic complexes is found to increase in passing from TPPO to pyridine. The mixed ligand [RuNO(NO2)4OHZn(TPPO)2Py] complex is structurally characterized, and it is shown that the TPPO molecule in the trans-position to the μ2-bridging hydroxo group is substituted first.
																								



7.
AN NMR STUDY OF COMENIC ACID AND ITS SALTS WITH Li+ AND Na+ IN AQUEOUS SOLUTION AND SOLID STATE

V. A. Volynkin, A. V. Pachuev, A. N. Pirogova, V. T. Panyushkin, A. Y. Shurygin
Keywords: comenic acid, CP-MAS, MQ-MAS, wPMLG, NMR spectroscopy
Pages: 922-925

Abstract >>
The forms and structure of comenic acid and its salts with Na+ and Li+ in solution and solid state are studied by multinuclear NMR spectroscopy. The formation of dimeric structures of comenic acid in the solid state is shown. It is found that disubstituted sodium and lithium salts have different structures.
																								



8.
ELLIPSOMETRIC DETERMINATION OF THE STRUCTURE OF NANOSCALE POROUS LAYERS

K. P. Mogil'nikov, O. I. Semenova
Keywords: adsorption, thin porous films, ellipsometry, Young modulus
Pages: 926-931

Abstract >>
A new ellipsometric method is proposed to measure adsorption in thin layers directly in a stream of vapors of volatile liquid and inert gas at atmospheric pressure. The method enables the determination of the main structural parameters of nano- and microporous materials: the average pore size, pore surface, size pore distribution, and the total porosity of sorbents. A procedure to find the Young modulus in nanoscale porous layers with the use of a spectroellipsometer is described.
																								



9.
LAYERED COMPOUNDS BASED ON PERFORATED GRAPHENE

N. F. Yudanov, A. V. Okotrub, L. G. Bulusheva, I. P. Asanov, Y. V. Shubin, L. I. Yudanova, N. I. Alferova, V. V. Sokolov, N. N. Gavrilov, V. A. Tur
Keywords: graphite, layered compounds, perforated graphene, carbon fluoride
Pages: 932-938

Abstract >>
A method to obtain previously unknown layered structure composed of stacks of perforated graphene sheets is developed. The method consists in the thermal decomposition of graphite oxide in the concentrated H2SO4 and H3PO4 medium. In order to confirm the presence of holes in graphene layers, a large set of chemical and physicochemical analysis methods are applied. Based on a new matrix, treated thermally and chemically, layered compounds are obtained: oxide, fluoride, and fluoroxide of two types. The obtained compounds are analyzed by transmission electron microscopy, infrared absorption spectroscopy, Raman spectroscopy, X-ray photoelectron spectroscopy, thermogravimetric analysis, and powder X-ray diffraction.
																								



10.
VAPOUR PHASE DIFFUSION OF AMMONIA ON THE FIRST ROW TRANSITION METAL SERIES AND ITS EFFECT ON THE CRYSTALLIZATION PROCESS: A STRUCTURAL INVESTIGATION

T.N. Ramesh
Department of Chemistry, Central College Campus, Bangalore University
adityaramesh77@yahoo.com
Keywords: diffusion, layered compounds, structure determination
Pages: 939-945

Abstract >>
The diffusion of ammonia vapors to the magnesium/manganese/nickel nitrate solution results in the formation of their respective metal hydroxides, while the diffusion of ammonia vapors to copper and zinc nitrate solutions results in the crystallization of layered hydroxysalts. The PXRD patterns show that highly crystalline phases of samples are obtained. Infrared spectra were used to get information on the local coordination of ions. The thermogravimetric analysis justifies the phases concluded from powder X-ray diffraction and infrared spectroscopy. This clearly demonstrates that the crystal structure is mainly dictated by the nature of the metal ion, its site selectivity and specificity under identical synthesis conditions.
																								



11.
SYNTHESIS, CRYSTAL STRUCTURE AND THERMAL PROPERTIES OF [(NH3)5Cl]MO4 (M = , W)

E. A. Shusharina, S. P. Khranenko, P. E. Plusnin, T. Y. Kardash, S. A. Gromilov
Keywords: tungsten, molybdenum, cobalt, complex salt, crystal chemistry, single crystal X-ray diffraction, thermal properties
Pages: 946-951

Abstract >>
Crystal structures of [(NH3)5Cl]MoO4 and [(NH3)5Cl]WO4 complex salts are determined by single crystal X-ray diffraction. It is demonstrated for both salts that within the temperature range T = -123-20C there is a negative thermal expansion (about 0.26%) towards the axis of the orthorhombic unit cell (Pnma space group). Thermal properties of the salts are investigated. The phase composition of the products obtained on heating the salts in different gas atmospheres is studied.
																								



12.
CRYSTAL STRUCTURE AND THERMAL PROPERTIES OF [Au(en)2]2[Cu(C2O4)2]38H2O

E. V. Makotchenko, E. A. Bykova, E. Y. Semitut, Y. V. Shubin, P. V. Snytnikov, P. E. Plyusnin
Keywords: gold, copper, ethylenediamine, oxalate ion, crystal chemistry, X-ray crystallography, thermal analysis
Pages: 952-957

Abstract >>
The crystal structure of a double complex salt of the composition [Au(en)2]2[Cu(C2O4)2]38H2O (en = ethylenediamine) at 150 K is determined by single crystal X-ray diffraction. The crystal data for C20H48Au2Cu3N8O32 are: a = 9.1761(3) Å, b = 16.9749(6) Å, c = 13.4475(5) Å, β = 104.333(1), V = 2029.43(12) Å3, P21/c space group, Z = 2, dx = 2.450 g/cm3. It is demonstrated that the thermal decomposition of the double complex salt in a helium or hydrogen atmosphere affords the solid solution Au0.4Cu0.6.
																								



13.
CRYSTAL STRUCTURE OF LEVOFLOXACINDIUM CADMIUM TETRABROMIDE DIHYDRATE C18H22FN3O[CdBr4]2-2H2O

A. D. Vasiliev, N. N. Golovnev
Keywords: levofloxacin, cadmium tetrabromide anion, crystal structure, hydrogen bonds, ?-? interaction
Pages: 958-962

Abstract >>
A new compound C18H22FN3O[CdBr4]2-2H2O, C18H20FN3O4-levofloxacin (LevoH) is synthesized and its crystal and molecular structure is determined. Crystallographic data for levofloxacindi-um cadmium tetrabromide dihydrate C18H26CdBr4FN3O6 are as follows: a = 8.3815(8) Å, b = 27.318(3) Å, = 12.066(1) Å, β = 107.105(1), V = 2640.5(4) Å3, P21 space group, Z = 4. Hydrogen bonds form a branched three-dimensional network linking LevoH CdBr and water molecules. The structure is also stabilized by the π-π interaction of LevoHaromatic rings.
																								



14.
CRYSTAL STRUCTURES OF [Zn(SALIMP)(CH3CO2)]2 AND [Cu(SALIMP)Cl] WITH 2-[[(2-PYRIDINYLMETHYL)IMINO]METHYL]PHENOL (HSALIMP) AS A LIGAND

R.-P. Liu, M.-YU. Duan, J. Li, Z.-P. Su, J.-H. Zhang, F.-X. Zhang
Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, The College of Chemistry and Material Science, Northwest University
Keywords: zinc(II) complex, copper(II) complex, Schiff base, crystal structure, 2-[[(2-pyridinylmethyl)imino]methyl]phenol (HSALIMP)
Pages: 963-967

Abstract >>
Two complexes [Zn(SALIMP)(CH3CO2)]2 (1) and [Cu(SALIMP)Cl] (2) are obtained by the reactions of zinc(II) and copper(II) salts with a tridentate Schiff base ligand 2-[[(2-pyridinylmethyl)imino]methyl]phenol (HSALIMP). Their structure is determined by single crystal
X-ray diffraction. Data for complex 1: C30H28N4O6Zn2, CCDC number: 668213, Mr = 671.3, monoclinic, C2/c, with a = 34.670(5) Å, b = 15.266(2) Å, c = 23.464(4) Å, β = 114.045(2), V = 11341(3) Å3, Z = 16, F(000) = 5504, GOOF(F2) = 0.894, the final R = 0.0520 and wR =
= 0.1272 for 10515 observed reflections with I > 2σ(I); complex 2: C13H12N2OClCu, CCDC number: 668211, Mr = 311.24, triclinic, P-1, with a = 7.4050(8) Å, b = 10.2369(11) Å, c = 16.2873(17) Å, α = 87.728(2), β = 87.818(2), γ = 78.279(2), V = 1207.4(2) Å3, Z = 4, F(000) = 632, GOOF(F2) = 1.077, the final R = 0.0326 and wR = 0.0381 for 4209 observed reflections with I > 2σ(I).
																								



15.
CRYSTAL AND MOLECULAR STRUCTURE OF 2-FERROCENYL-2-PROPANOL

A. D. Vasiliev, P. V. Fabinskii, E. E. Sergeev, V.A. Fedorov
Keywords: 2-ferrocenyl-2-propanol, crystal and molecular structure, single crystal X-ray diffraction, IR, electronic spectrum
Pages: 968-972

Abstract >>
The crystal and molecular structure of 2-ferrocenyl-2-propanol is studied by means of physicochemical methods. The compound crystallizes in the form of three crystallographically independent molecules with slightly different conformations. Crystals are monoclinic, C13H16FeO: a = 6.2687(7) Å, b = 36.614(4) Å, c = 15.291(2) Å; β = 97.86(2); V = 3477.2(7) Å3, Z = 12, dx = 1.396 g/cm3, P21/n space group. The molecule consists of the ferrocene fragment and the isopropyl carbinol substituent.
																								



16.
STRUCTURE OF THE FIRST NITROSOAMMINE COMPLEXES OF RUTHENIUM WITH A COORDINATED SULFATE ION: [Ru(NO)(NH3)4(SO4)](HSO4)H2O AND [Ru(NO)(NH3)3Cl(SO4)]2H2O

A. N. Makhinya, E. A. Shusharina, I. A. Baidina, M. A. Il'in
Keywords: ruthenium, nitroso complexes, ammine complexes, sulfate complexes, chlorine complexes, single crystal X-ray diffraction, thermogravimetry, IR spectroscopy
Pages: 973-980

Abstract >>
We present a thermogravimetric study of the thermolysis of trans-[Ru(NO)(NH3)4(H2O)](HSO4)SO4 in a helium atmosphere. The intermediate product of thermolysis (at 186C) is treated with a 2 M H2SO4 solution to obtain the first example of a sulfate ammine complex of nitrosoruthenium [Ru(NO)(NH3)4(SO4)](HSO4)H2O (I) with a ~70% yield. The product of higher temperature thermolysis (220C) is treated with acids (H2SO4 and HCl) to obtain a triammine complex [Ru(NO)(NH3)3Cl(SO4)]2H2O (II). The structure of the compounds is found by single crystal XRD: Pna21 space group, a = 10.8005(2) Å, b = 14.9032(3) Å, c = 7.7603(1) Å) (I) and P21/n space group, a = 8.9397(1) Å, b = 8.3276(1) Å, c = 13.8993(2) Å; β = 97.358(1) (II).
																								



17.
CHARACTERIZATION AND VERY STRONG LUMINESCENCE OF A NEW 3-D EUROPIUM SULFATE Eu2(H2O)4(SO4)3

X. Zhang, YU. Ma, H. Zhao, C. Jian, YU. Sun, YA. Xu
Institute of Chemistry for functionalized materials, College of Chemistry and Chemical Engineering, Liaoning Normal University
Keywords: europium sulfate, solvothermal synthesis, luminescence, 3-D
Pages: 981-985

Abstract >>
A new 3-D europium sulfate Eu2(H2O)4(SO4)3 1 is synthesized solvothermally and characterized by single crystal X-ray diffraction, IR spectrum, TG, powder XRD, and ultraviolet excitation and emission spectrum. This compound crystallizes in the triclinic system with the space group P-1, a = 6.7520(9) Å, b = 9.1077(12) Å, c = 10.5910(14) Å, α = 94.432(2), β =
= 107.1170(10), γ = 99.160(2), V = 609.17(14) Å3, Z = 2. The open framework of the title compound is an eight-membered ring channel along the crystallographic a-axis, which is built up by EuO8 polyhedra and SO4 tetrahedra.
																								



18.
CRYSTAL AND MOLECULAR STRUCTURE STUDIES OF 1′-BENZYL-8-(4-FLUOROBENZYL)-8-AZASPIRO[BICYCLO-[3.2.1]OCTANE-3,4′-IMIDAZOLIDINE]-2′,5′-DIONE

H.R. Manjunath1, S. Naveen2, C.S. Ananda Kumar3, S.B. Benaka Prasad4, M.V. Deepa Naveen5, M.A. Sridhar1, J. Shashidhara Prasad1, K.S. Rangappa3
1 Department of Studies in Physics, University of Mysore
2 Department of Physics, Sri Bhagawan Mahaveer Jain College of Engineering, Jain University
3 Department of Studies in Chemistry, University of Mysore
4 Department of Chemistry, Sri Bhagawan Mahaveer Jain College of Engineering, Jain University
5 Department of Physics, RNS Insitute of Technology
mas@physics.uni-mysore.ac.in
Keywords: hydantoins, crystal structure, spiro centered, chair conformation, hydrogen bonding
Pages: 986-990

Abstract >>
The title compound 1′-Benzyl-8-(4-fluorobenzyl)-8-azaspiro[bicyclo[3.2.1] octane-3,4′-imidazolidine]-2′,5′-dione, C23H23FN3O2 is synthesized and the structure is investigated by X-ray diffraction studies. The compound crystallizes in the triclinic crystal class in the P1 space group. The hydantoin ring adopts a planar conformation and is affected by the π conjugation. The pyrrolidine and piperidine rings in the bicyclo octane moiety adopt envelope and chair conformations respectively. The structure exhibits both inter- and intramolecular hydrogen bonds of the type N-HO, C-HO, and C-HN. The oxygen atom in the hydantoin ring simultaneously accepts two hydrogen bonds to form a three-centered hydrogen bonding pattern.
																								



19.
SUPRAMOLECULAR ARCHITECTURE OF THE 1:1 COMPLEX OF PHLOROGLUCINOL WITH DIMETHYL SULFOXIDE

T. M. Polyanskaya, K. A. Khaldoyanidi, A. I. Smolentsev
Keywords: phloroglucinol, dimethyl sulfoxide, structure, single crystal, diagram, molecular complex, intermolecular interaction, hydrogen bond
Pages: 991-996

Abstract >>
The phase diagram of the phloroglucinol (1,3,5-trioxybenzol)-dimethyl sulfoxide system is studied. The system is found to form a 1:1 molecular complex of phloroglucinol with dimethyl sulfoxide. The crystal structure of the complex is determined. The crystallographic data for C8H12O4S, M = 204.24, monoclinic system, P21/n space group, unit cell parameters: a = 9.0345(2) Å, b = 9.6895(3) Å, c = 10.9960(3) Å, β = 98.865(1), V = 951.09(4) Å3, Z = 4, dx = 1.426 g/cm3, R1 = 0.0283, T = 150 K. The molecules are joined in a supramolecular ensemble via O-H⋯O hydrogen bonds.
																								



20.
PROPERTIES OF WATER IN TRITON N-42 REVERSE MICELLES DURING THE SOLUBILIZATION OF HCl SOLUTIONS ACCORDING TO FT-IR AND PHOTON CORRELATION SPECTROSCOPY

T. Y. Podlipskaya, A. I. Bulavchenko, L. A. Sheludyakova
Keywords: reverse micelles, oxyethylated surfactants, solubilization, bound (hydration) water, free (bulk) water, FT-IR spectroscopy, photon correlation spectroscopy
Pages: 997-1005

Abstract >>
FT-IR and photon correlation spectroscopy methods are used to study the distribution of free (bulk) and bound (hydration) water in Triton N-42 reverse micelles under the conditions of injection solubilization of hydrochloric acid solutions. The amount of each type of water is calculated depending on the solubilization capacity* (Vs /Vo) and HCl concentration in the aqueous pseudophase. According to the IR spectroscopy data, the distribution of water is largely determined by the solubilization capacity of the micellar solution, while the fraction of bulk water exceeds significantly the value calculated by the geometric approach based on the photon correlation spectroscopy data. The difference shows that there is bulk water in the surface layer formed by oxyethyl groups of Triton N-42 molecules in spherocylindrical micelles.
																								



21.
STUDY OF WATER PROPERTIES DURING Pt(IV) AND Au(III) EXTRACTION BY TRITON N-42 REVERSE MICELLES FROM ACID SULFATE-CHLORIDE SOLUTIONS

T. Y. Podlipskaya, A. I. Bulavchenko, L. A. Sheludyakova
Keywords: hydration (bound) water, bulk (free) water, FT-IR spectroscopy, reverse micelles, Triton N-42, extraction
Pages: 1006-1010

Abstract >>
FT-IR spectroscopy is used to study the distribution of bulk (free) and hydration (bound) water during the extraction of Pt(IV) and Au(III) from acid sulfate-chloride media by Triton N-42 reverse micelles. The bulk water fraction in Triton N-42 micelles reduces from 44% to 23% with an increase in the sodium sulfate concentration up to 3.5 mol/l in the feed. A decrease in the total concentration of micellar water and bulk water fraction complies well with an increase in the Pt(IV) and Au(III) distribution coefficients and concentration during the extraction by Triton N-42 reverse micelles.
																								



22.
CRYSTAL AND MOLECULAR STRUCTURE OF N-(1-SILATRANYLMETHYL)PHTHALIMIDE

M. G. Voronkov, É. A. Zel'bst, A. D. Vasiliev, Y. I. Bolgova, A. S. Soldatenko, O. M. Trofimova
Keywords: N-(1-silatranylmethyl)phthalimide, molecular structure, single crystal X-ray diffraction study
Pages: 1011-1014

Abstract >>
By X-ray diffraction the crystal and molecular structure of N-(1-silatranylmethyl)phthalimide (SMP) is determined. The coordination polyhedron of the silicon atom in SMP, as in all silatranes, is a trigonal bipyramide; the phthalimide cycle is planar. The data presented indicate that the silatranylmethyl group almost does not affect the geometry of the phthalimide moiety.
																								



23.
CRYSTAL AND MOLECULAR STRUCTURES OF 2-(4-CHLOROPHENYL)-5,7-DIMETHOXYQUINOLIN-4-YL PHENYL BIS(2-CHLOROETHYL) PHOSPHORAMIDATE

J.W. Yuan1, L.B. Qu2, X.L. Chen3, Z.B. Qu3, Y.C. Li1
1 Chemistry and Chemical Engineering School, Henan University of Technology
2 Chemistry and Chemical Engineering School, Henan University of Technology Department of Chemistry, Zhengzhou University, Key Laboratory of Organic Chemistry and Chemical Biology
3 Department of Chemistry, Zhengzhou University, Key Laboratory of Organic Chemistry and Chemical Biology
qulingbo@zzu.edu.c
Keywords: crystal and molecular structure, X-ray crystallography, 2-phenyl-4-quinolone, phosphoramidate
Pages: 1015-1018

Abstract >>
2-(4-chlorophenyl)-5,7-dimethoxyquinolin-4-yl phenyl bis(2-chloroethyl)phosphoramidate is synthesized and characterized by NMR, IR and single crystal X-ray crystallography. The crystal is triclinic, P1 space group, with a = 9.5188(19), b = 12.856(3), c = 13.250(3) Å, V =
= 1412.0(5) Å)3, and Z = 2 (at 291(2) K). The crystal packing arrangement indicates that the molecule is stacked through ππ aromatic stacking interactions.
																								



24.
ELECTRONIC VIBRATIONAL PROBLEM FOR MOLECULES WITH INVERSION MOTIONS

L. A. Gribov, N. I. Prokofieva
Keywords: quantum theory of molecules, electron-nuclear Hamiltonian, inversion motions
Pages: 1019-1021

Abstract >>
A general approach to the solution of the electronic vibrational problem with imposed conditions on possible vibrational nuclear motions in a double-minimum potential well is proposed.
																								



25.
STRUCTURE OF ALUMINUM(III (μ-OXO) BIS[PHTHALOCYANINATE]): A QUANTUM CHEMICAL STUDY

S. G. Semenov, M. E. Bedrina
Keywords: aluminum(III) (?-oxo)bis[phthalocyaninate], structure, bond indices, ionization potentials, dication, B3LYP/6-31G**
Pages: 1022-1025

Abstract >>
The quantum chemical (U)B3LYP/6-31G(d5,p) method is used to determine the structural parameters and ionization potentials of aluminum(III) (μ-oxo)bis[phthalocyaninate] and monophthalocyaninate PcAlCl. Two (PcAl)2O structures with similar energies are obtained: an eclipsed high-symmetry (D4h) structure with a rectangular AlOAl group and a retarded low-symmetry (Cs) structure with the AlOAl bond angle of 167.5. The AlO bonds include a substantial π component. The energy needed for the detachment of two electrons from a free (PcAl)2O molecule is 13.46 eV.
																								



26.
ELECTRON VACANCY LOCALIZATION IN A SINGLE-MOLECULAR SWITCH BASED ON A TWELVE-NUCLEAR RHENIUM CLUSTER

V. E. Fedorov, N. G. Naumov, Y. V. Mironov, S. G. Kozlova, S. P. Gabuda
Keywords: 12-nuclear rhenium cluster complexes, 13 NMR, density functional theory
Pages: 1026-1028

Abstract >>
Data of 13 NMR and quantum chemical methods is used to show that a change in the oxidation degree of 12-nuclear rhenium cluster complexes [Re12CS17(CN)6]n- from n = 6 to n = 8 leads to electron vacancy localization on the rhenium atoms surrounding the central carbon atom.
																								



27.
STRUCTURE OF (C17H22FN3O3)[MCl4]H2O (M = Cd, Hg)

N. N. Golovnev, N. G. Naumov, I. I. Golovneva, N. V. Dorokhova
Keywords: pefloxacin, cadmium, mercury(II), chlorides, crystal structure, hydrogen bonds, ?-? interaction
Pages: 1029-1033

Abstract >>
Two isostructural compounds (C17H22FN3O3)[MCl4]H2O (M = Cd, Hg), C17H20FN3O3 is 1-ethyl-N-methyl-6-fluoride-1,4-dihydro-4-oxo-7-(4-methyl-1-piperazinyl)-3-quinoline carboxylic acid (PefH, pefloxacin), are synthesized and their crystal structure is determined. The crystals contain PefH32+ and MCL42- ions. The neighboring [MCl4]2- ions are bonded together by two bridging water molecules through four Cl⋯(H-O-H)2⋯Cl hydrogen bonds with the formation of the supramolecular motif R24(8) The supramolecular architecture of crystals is analyzed.
																								



28.
STUDY OF THE STRUCTURE OF A NEW HETEROMETALLIC COMPLEX BASED ON COPPER(II) KETOIMINATE [cis-Cu(ki)2Pb(hfa)2]2

I. A. Baidina, V. V. Krisyuk, I. V. Korol'kov, P. A. Stabnikov
Keywords: copper, lead, crystal chemistry of ?-diketonates, heterometallic complexes, volatility
Pages: 1034-1037

Abstract >>
The cocrystallization method is used to obtain a new volatile heterometallic complex of the composition [Cu(ki)2Pb(hfa)2]2, where ki = 2-iminopentan-4-onate and hfa = hexafluoroacetylacetonate. The crystallographic data for C20H18CuF12N2O6Pb: a = 10.6729(5) Å, b = 10.7712(5) Å, c = 13.4779(5) Å; α = 79.1020(10), β = 84.5140(10), γ = 66.2470(10), -1 space group, Z = 2, dx = 2.102 g/cm3. The compound has a molecular structure built of individual CuPbPbCu-type tetramers. The CuPb and PbPb distances in the tetramer are 3.454 Å and 4.122 Å respectively; the Cu-Pb-Pb angle is 160.7.
																								



29.
NEW POLYOXOTANTALATE SALT Na8[Ta6O19]24.5H2O AND ITS PROPERTIES

P. A. Abramov, A. M. Abramova, E. V. Peresypkina, A. L. Gushchin, S. A. Adonin, M. N. Sokolov
Keywords: tantalate, crystal structure, single crystal X-ray diffraction
Pages: 1038-1042

Abstract >>
The interaction of Ta2O5 with sodium hydroxide at 400C yields Na8[Ta6O19], which can be recrystallized from an aqueous solution in the form of Na8[Ta6O19]24.5H2O. The complex is characterized by IR spectroscopy, thermogravimetry, powder XRD, and single crystal XRD: hexagonal system, P63 space group, a = 12.3622(2) Å, c = 31.4305(7) Å, V = 4159.81(13) Å3, dx = 3.217 g/cm3, R = 0.0195.
																								



30.
STRUCTURAL CHARACTERIZATION OF TWO COPPER(II) COMPLEXES WITH OXIME-TYPE LIGANDS

W.-K. Dong, SH.-SH. Gong, Y.-X. Sun, J.-F. Tong, J. Yao
School of Chemical and Biological Engineering, Lanzhou Jiaotong University
dongwk@126.com
Keywords: synthesis, characterization, crystal structure, oxime-type ligand, copper(II) complex
Pages: 1043-1049

Abstract >>
Two new linear CuII complexes [Cu(L1)2] (I) (HL1 = (E)-3,5-dichloro-2-hydroxy benzaldehyde O-methyl oxime) and [Cu(L2)2] (II) (HL2 = (E)-3,5-dichloro-2-hydroxy benzaldehyde
O-ethyl oxime) are synthesized and characterized by elemental analysis, IR, UV-Vis, and
X-ray diffraction methods. X-ray crystallographic analyses indicate that complexes I and II have a similar structure consisting of one CuII ion and two L- units. In the complexes, the CuII ion lying on an inversion centre is four-coordinated in a trans-CuN2O2 square planar geometry by two phenolate O and two oxime N atoms from two symmetry-related N,O-bidentate oxime-type ligands. However, the crystal structure of the two complexes is different: complex I forms an infinite three-dimensional supramolecular network structure through intermolecular hydrogen bonding and π⋯π interaction, while complex II forms an infinite one-dimensional supramolecular structure through intermolecular hydrogen bonds.
																								



31.
CRYSTAL STRUCTURE OF BIS(TRIPHENYLPHOSPHINE)BIS(N,N′-DIBUTYLTHIOUREA)SILVER(I) NITRATE

T. Ruffer1, H. Lang1, S. Nawaz2, A.A. Isab3, S. Ahmad2, M.M. Athar4
1 Lehrstuhl für Anorganische Chemie, Institut für Chemie, Technische Universität Chemnitz
2 Department of Chemistry, University of Engineering and Technology
3 Department of Chemistry, King Fahd University of Petroleum and Minerals
4 Institute of Chemistry, University Punjab of the Lahore
saeed_a786@hotmail.com
Keywords: silver(I) complex, N, N?-dibuylthiourea, triphenylphosphine, crystal structure
Pages: 1050-1054

Abstract >>
A mixed-ligand silver(I) complex of triphenylphosphine and N,N′-dibutylthiourea (Dbtu), [Ag(Ph3P)2(Dbtu)2]NO3, is prepared and its structure in the solid state is determined by X-ray crystallography. X-ray structure of this complex shows that it is mononuclear with the silver atom coordinated by two PPh3 and two dibutylthiourea ligands adopting a distorted tetrahedral geometry. The crystal structure shows the formation of 1-D chains through intermolecular hydrogen bonding interactions between N-H of Dbtu and nitrate ions. The new complex is also characterized by IR and NMR (1H and 31P) spectroscopy. The spectroscopic data are discussed in terms of the nature of bonding. A similar mixed-ligand complex is also prepared for tetramethylthiourea (Tmtu), but the structure of the resulting compound shows that it is a bis(phosphine) complex, [Ag(PPh3)2NO3] rather than a mixed-ligand complex.
																								



32.
MOLECULAR STRUCTURE OF METHYL 1-ISOPROPENYL-5a,5b,8,8,14a-PENTAMETHYL-1,2,3,3a,4,5,5a,5b,6,7,7a,8,9,14,14a,14b,15,16,16a,16b-ICOSAHYDROCYCLOPENTA[7,8]PHENANTHRO[2,1-b]CARBAZOLE-3a-CARBOXYLATE

O. B. Kazakova, É. F. Khusnutdiniva, K. Y. Suponitskii
Keywords: 1-isopropenyl-5a,5b,8,8,14a-pentamethyl-1,2,3,3a,4,5,5a,5b,6,7,7a,8,9,14,14a,14b,15,16,16a, 16b-icosahydrocyclopenta[7,8]phenenthro[2,1-b]carbazole-3a-carboxylate, single crystal X-ray diffraction study
Pages: 1055-1057

Abstract >>
The molecular and crystal structure of methyl 1-isopropenyl-5a,5b,8,8,14a-pentamethyl-1,2,3,3a,4,5,5a,5b, 6,7,7a,8,9,14,14a,14b,15,16,16a,16b-icosahydrocyclopenta-[7,8]phenenthro[2,1-b]carbazole-3a-carboxylate is determined. Compound C37H51NO2 II crystallizes in the C2 chiral space group: a = 27.0380(5) Å, b = 7.9817(15) Å, c = 18.1980(3) Å, β = 123.580(3).
																								



33.
CRYSTAL AND MOLECULAR STRUCTURE OF THE COMPLEX OF 2-ETHYLTHIO-4,5-BENZO-1,3-THIAZOLE WITH COBALT DICHLORIDE

M. G. Voronkov, É. A. Zel'bst, A. D. Vasiliev, A. S. Soldatenko, Y. I. Bolgova, O. M. Trofimova
Keywords: complex, 2-ethylthio-4,5-benzo-1,3-thiazole, CoCl2, molecular structure, single crystal X-ray diffraction study
Pages: 1058-1061

Abstract >>
The complex of 2-ethylthio-4,5-benzo-1,3-thiazole with CoCl2 of the 2:1 composition is synthesized. By X-ray diffraction, its crystal and molecular structure is determined. The coordination polyhedron of the cobalt atom is a tetrahedron formed from two chlorine and two nitrogen atoms. The nitrogen atoms belong to two ligand conformations of the studied complex
																								



34.
COMPOSITION AND MAGNETIC PROPERTIES OF A COMPLEX COMPOUND OF Cu(II) WITH 2-[2-HYDROXYPHENYL]-4,4-DIPHENYL-1,2-DIHYDRO-4h-3,1-BENZOXAZINE

É. L. Isaeva, M. K. Shamsutdinova, N. N. Bukov, V. T. Panyushkin
Keywords: 2-[2-hydroxyphenyl]-4,4-diphenyl-1,2-dihydro-4H-3,1-benzoxazine, binuclear complex of copper(II), angular overlap model, molar magnetic susceptibility, antiferromagnetic exchange
Pages: 1062-1064

Abstract >>
The composition of the coordination polyhedron of the complex of copper(II) acetate with 2-[2-hydroxyphenyl]-4,4-diphenyl-1,2-dihydro-4H-3,1-benzoxazine in the solid state and solutions of ethanol and chloroform is studied. Using the angular overlap model, the interaction energy of the copper(II) ion with donor atoms of the ligand is calculated. The temperature dependence of the molar magnetic susceptibility (χ) of the complex in the solid state is studied; the occurrence of the exchange interaction of the antiferromagnetic type between two copper ions is found (2J = -57.8 cm-1).
																								



35.
ADDUCT OF 2-AMINOBENZOTHIAZOLE AND 2-HYDROXY-3-NAPHTHOIC ACID AND ITS LUMINESCENCE PROPERTIES

E.J. Gao, M.C. Zhu, L. Liu, W.Z. Zhang, Y.G. Sun
Laboratory of Coordination Chemistry, Shenyang University of Chemical Technology
ejgao@yahoo.com.cn
Keywords: adduct of 2-aminobenzothiazole and 2-hydroxy-3-naphthoic acid, hydrogen binding, luminescence
Pages: 1065-1067

Abstract >>
The adduct of 2-aminobenzothiazole (1) and 2-hydroxy-3-naphthoic acid (2) is synthesized by the normal temperature volatilization method. The crystal belongs to the monoclinic system, P21/c space group. It crystallizes with two independent molecules in the unit, the two independent molecules forming helices through hydrogen bonds. The luminescence property of 1, 2, and the adduct (12) were studied at room temperature.