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Journal of Structural Chemistry

2013 year, number 4

1.
Features of three-centered hydrogen bonding in di(vinylpyrrolyl)pyridine and di(vinylpyridyl)-pyrrole from the ab initio calculation data and QTAIM analysis

A. V. Vashchenko, A. V. Afonin
A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Division, Russian Academy of Sciences, Irkutsk
Keywords: three-centered hydrogen bond, rocking vibrations, ab initio calculations, QTAIM, 2,6-bis-[2-(1-pyrrole-2-yl)-vinyl]-pyridine, 2,5-bis-[2-(pyridine-2-yl)-vinyl]-1-pyrrole

Abstract >>
Within the calculation at MR2/6-311++G (d,p) and the analysis was conducted QTAIM structural investigation of 2,6-bis [2-(1H-pyrrol-2-yl) vinyl]-pyridine and 2,5-bis [2-(pyridin-2-yl) vinyl]-1H-pyrrole. Found that the molecule is formed in a first symmetrical three-center hydrogen bond, the components of which are substantially weakened in comparison with two-centered H-bond in the Z-isomer of 2-[2-(1H-pyrrol-2-yl) vinyl]-pyridine. This weakening is due to the steric interaction of the two hydrogen bond donors. At the same time, more stringent steric conditions for forming the three-center interaction 2,5-bis [2-(pyridin-2-yl) vinyl]-1H-pyrrole lead to an actual breaking of one of the three-center hydrogen bond component involving increased preserved components. This makes the possibility of pendulum oscillation of the hydrogen bond in the latter case by alternately entering the hydrogen bond acceptors in the coordination sphere of the hydrogen atom.



2.
Electron energy structure of GaN when titanium or zinc atoms substitute for gallium

A. O. Litinskii, S. I. Novikov, D. S. Popov
Volgograd State Technical University, Volgograd
Keywords: electron energy spectrum, DFT calculations, hexagonal gallium nitride, Ti/GaN and Zn/GaN structures, dilute magnetic semiconductors

Abstract >>
A calculation scheme based on density functional theory with full geometry optimization, modified for structures with translational symmetry is applied to study the electron energy spectrum and magnetic characteristics of hexagonal gallium nitride and structures such as YxGa1– xN (Y: donor (Ti) or acceptor (Zn) impurity). The dependence of relaxation shifts of interstitial atoms, the position of the chemical potential level, energy band boundaries, valence band widths, and energies corresponding to the intraband maxima of the density of states on the dopant concentration is discussed.



3.
Structural analysis OF A sulfo cation exchanger in the form of glYcine

L. S. Nechaeva, E. V. Butyrskaya, V. A. Shaposhnik, V. F. Selemenev
Voronezh State University, Voronezh
Keywords: structural analysis, quantum chemical calculation, molecular dynamic simulation, sulfo cation exchanger, glycine

Abstract >>
A quantum chemical and molecular dynamics simulation of a fragment of the sulfo cation exchanger in the form of glycine is performed. It is found that in the system studied an ionic pair dissociates.



4.
STRUCTURE AND INTERACTION BETWEEN THE [BMIM][Ala] ALANINE ANION AND THE 1-BUTYL-3-METHYLIMIDAZOLIUM CATION IN ION PAIRS

Z. W. Li1, W. S. Wu1, Z. Y. Du2, X. Y. Hao1
1Zhaoqing University, Zhaoqing 526061, China
2Technical University of Guangdong, Guangzhou 510006, P. R. China
Keywords: amino acid ionic liquids (AAILs), density functional theory (DFT), natural bond orbital (NBO), second order interaction energy

Abstract >>
The equilibrium geometries and vibrational frequencies of the ionic liquid 1-butyl-3-methylimidazolium cation and the alanine anion [BMIM][Ala] are studied using density functional theory (DFT) at the B3PW91/6-311+G(d,p) leve1. The most stable structures of the anion, the cation, and the ion pairs are obtained and characterized, and the geometry parameters of the ion pairs confirm the presence of a hydrogen bonding interaction between the anion and the cation. Natural bond orbital (NBO) analysis is also performed to analyze the atomic charge distribution and charge transfer in the [BMIM]+ cation and [BMIM][Ala] ionic liquids. The results show that there are the electrostatic interaction and multiple hydrogen bond interactions between the cation and the anion of the ionic liquids, and the stability of the ground state of the ion pairs mostly results from the hydrogen bonding between the lone pairs of O atoms in the anion and H in the imidazole cycle of the cation. There are some changes in microstructures and the charge distribution during the formation of the ion pairs.



5.
CALCULATION AND COMPARATIVE ANALYSIS OF IR SPECTRA OF (22S,23S)-24-EPIBRASSINOLIDE AND (22S,23S)-28-HOMOBRASSINOLIDE

V. M. Andrianov1, M. V. Korolevich2
1B. I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, Minsk, Belarus
2Belarus State Agrarian Technical University, Minsk, Belarus
Keywords: , , , , , , , IR spectroscopy, normal mode vibration analysis, absolute IR intensities, characteristic frequencies, interpretation of the IR spectrum, brassinosteroids, brassinolides

Abstract >>
A consistent calculation of frequencies and intensities of normal vibrations of some steroid phytohormones having biological activity (22S,23S)-24-epibrassinolide and (22S,23S)-28-homobrassinolide molecules) is performed within an original approach combining a classical normal mode vibration analysis by the molecular mechanics method and a quantum chemical estimation of absolute intensities. Based on a comparison of the experimental and theoretical spectral absorption curves the interpretation of IR spectral absorption bands is given for the first time and the effect of structural differences within the side chain of these molecules on the formation of their IR spectra in the range 1500-950 cm–1 is estimated.



6.
IR spectroscopic and Crystal morphology studies of the STRUCTURE of alakli metal fluorophosphatozirconates (hafnates)

M. M. Godneva, O. A. Zalkind, A. T. Belyaevskii
I. V. Tananaev Institute of Chemistry and Technology of Rare Elements and Mineral Raw Materials KSC, Apatity
Keywords: fluorophosphatozirconates, fluorophosphatohafnates, potassium, rhubidium, caesium, chemical bonds, layered crystals

Abstract >>
Potassium, rhubidium, and caesium fluorophosphatozirconates (hafnates) and oxo(hydroxo)fluorophosphatonitratometalates with PO43-/Zr molar ratios of 2.0, 1.5, 1.0, 0.66, 0.5, and 0.33 are synthesized for the first time. Most of them form either fine crystalline or X-ray amorphous particles. In order to characterize them IR spectroscopy and SEM are used. For the crystalline compounds the types of PO4 groups and the character of bonds between fluorine and water are revealed. The occurrence of triple F4×Rb(PO4)0.33×RbNO3 ( = Zr, Hf) salts and also M3Me3(PO4)5×3HF crystalline solvates is found. The layered habit of K3Hf3(PO4)5×3HF, RbHfF2PO4×0.5H2O, Rb3Hf3(PO4)5×3HF, CsHfF2PO4×0.5H2O, CsHf2F6PO4×4H2O, and CsH2Hf2F2(PO4)3×2H2O crystals gives grounds to suppose that the structure of these compounds is layered unlike the structure of triple F4×Rb(PO4)0.33×RbNO3 salts.



7.
HETEROBIMETALLIC DIOXOMOLYBDENUM(VI) COMPLEXES DERIVED FROM BIS(2-HYDROXY-1-NAPHTHALDEHYDE)MALONOYLDIHYDRAZONE: SYNTHESIS AND CHARACTERIZATION

A. Kumar1, O. B. Chanu2, A. Koch2, R. A. Lal2
1University of the West Indies, St. Augustine, Trinidad and Tobago, West Indies
2North Eastern Hill University, Meghalaya, India
Keywords: bis(2-hydroxy-1-naphthaldehyde)malonoyldihydrazone, heterobimetallic, dioxomolybdenum, dioxouranium, magnetic moment, spectroscopic studies

Abstract >>
The heterobimetallic complexes [MMoO2(L)(H2O)2] (where M = Zn2+ (1), Cu2+ (2), and Co2+ (4)) and [{MMoO3(H2L)(H2O)2}2] (where M = Ni2+ (3) and Mn2+ (5)) are synthesized from bis(2-hydroxy-1-naphthaldehyde)malonoyldihydrazone (H4L) using the monometallic precursor complex [MoO2(H2L)]×H2O in ethanol. The composition of the complexes is established based on the data obtained from the elemental analysis and molecular weight determinations. The structure of the complexes is discussed in the light of data obtained from molar conductance, magnetic moment, electronic, EPR and IR spectroscopic studies.



8.
MAGNETIC PROPERTIES OF NEW COMPLEXES OF 3 d METAL CHLORIDES WITH 3-AMINO-4-ETHOXYCARBONYLPYRAZOLE

L. G. Lavrenova1, A. S. Zhilin1, A. S. Bogomyakov2, L. A. Sheludyakova1, A. V. Alekseev1, S. F. Vasilevskii3
1A. V. Nikolaev Institute Of Inorganic Chemistry, Siberian Division, Russian Academy Of Sciences, Novosibirsk
2International Tomography Center, Siberian Division, Russian Academy Of Sciences, Novosibirsk
3V. V. Voevodsky Institute Of Chemical Kinetics And Combustion, Siberian Division, Russian Academy Of Sciences, Novosibirsk
Keywords: synthesis, complexes, 3d metals, 3-amino-4-ethoxycarbonylpyrazole, magnetochemistry, electronic and IR spectroscopy

Abstract >>
New complexes of Co(II), Ni(II), and Cu(II) chlorides with 3-amino-4-ethoxycarbonylpyrazole (L) of the composition ML2Cl2 are synthesized. The compounds are studied by powder X-ray diffraction, electronic and IR spectroscopy, static magnetic susceptibility (temperature range 2-300 K). It is found that in the ML2Cl2 complexes ( = Co(II), Ni(II), Cu(II)) ferromagnetic exchange interactions between the unpaired electrons of metal ions occur. In [CoL2Cl2] and [NiL2Cl2] compounds a transition to the magnetically ordered state ( ≈ 10-12 K) is observed.



9.
Quantitation method UV spectroscopy derivatives methanofullerenes with different degrees of substitution

Yu. N. Biglova1, V. A. Kraikin2, V. V. Mikheev1, S. A. Torosyan2, S. V. Kolesov2, A. G. Mustafin1, M. S. Miftakhov2
1Bashkir State University, Ufa
2Institute of Organic Chemistry, Ufa Scientific Center, Russian Academy of Sciences, Ufa
Keywords: fullerene, methanofullerenes, UV spectroscopy, absorption spectra, second order derivative spectroscopy

Abstract >>
A spectroscopic method for the analysis of compounds belonging to methanofullerenes with different functionalization and a number of substituents is developed. In order to determine the composition of mixtures of these compounds the standard spectrophotometric procedure along with derivative spectroscopy are applied. Acceptable reproducubility and sensitivity of the methods used are demonstrated on model mixtures of fullerene derivatives. The reaction mass obtained in the interaction of fullerene with diallyl ester of malonic acid is analyzed.



10.
CHIRAL EFFECT IN THE SECHENOV PARAMETERS OF ARGON SOLUBILITY IN AQUEOUS α-VALINE AND α-PHENYLALANINE SOLUTIONS

V. K. Abrosimov, E. Yu. Lebedeva
G. A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo
Keywords: argon, water, aqueous solutions of amino acids, solubility, influence of temperature, Sechenov parameters, pair interaction parameters

Abstract >>
Data on the solubility of argon in water and aqueous solutions of L and D enantiomers of α-valine and α-phenylalanine at T = 283-328 K and partial pressure of argon p2 = 0.1 MPa are used to calculate the standard parameters of the Sechenov salt effect. Parameters of the solute–solute pair interaction are estimated within the formalism of the McMillanMayer theory. Evidence is provided for the presence of the chiral effect in the Sechenov parameters.



11.
EFFECT of violations of the structure and layer packing on the diffraction pattern of gibbsite and bayerite

K. I. Shefer1, S. V. Cherepanova1,2, S. V. Tsybulya1,2, V. P. Isupov3, . M. Moroz1
1G. K. Boreskov Institute of Catalysis, Siberian Division, Russian Academy of Sciences, Novosibirsk
2Novosibirsk National Research State University
3Institute of Solid State Chemistry and Mechanochemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk
Keywords: gibbsite, bayerite, aluminum hydroxides, intercalation, structure, defects, packing defects, simulation of diffraction patterns

Abstract >>
Using the simulation method for the diffraction patterns of one-dimensionally disordered materials, the effect of different violations in the layered structure of aluminum trihydroxides (gibbsite and bayerite) on their diffraction patterns is analyzed. The features of the diffraction patterns of a disordered gibbsite sample obtained by intercalationdeintercalation of lithium salts are considered.



12.
MONOMERIC COMPLEX [HfF5(H2O)2] ANION IN THE CRYSTAL STRUCTURE OF 4‑AMINO-1,2,4-TRIAZOLIUM PENTAFLUOROHAFNATE TRIHYDRATE: SYNTHESIS AND X-RAY STUDY

R. L. Davidovich, M. A. Pushilin, V. B. Logvinova, A. V. Gerasimenko
Institute Of Chemistry, Far Eastern Division, Russian Academy Of Sciences, Vladivostok
Keywords: , , 4--1,2,4-, , , synthesis, pentafluorohafnate, 4-amino-1,2,4-triazolium, crystal structure, monomeric complex anion

Abstract >>
For the first time, hybrid organic-inorganic 4-amino-1,2,4-triazolium fluorohafnate of the composition (C2H5N4)[HfF5(H2O)2]×H2O is synthesized and its crystal structure is determined. The formation of a new type of a fluoride monomeric pentagonal bipyramid complex [HfF5(H2O)2] anion with five F atoms and two H2O molecules is revealed.



13.
Structure of new carbonyl cluster complexes with the [Fe44-Q)(μ4-AsCH3)(CO)11] core

D. A. Bashirov1,2, N. V. Kuratieva1,2, A. I. Smolentsev1, S. N. Konchenko1,2
1A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk
2Novosibirsk State University
Keywords: carbonyl cluster, iron, synthesis, crystal structure

Abstract >>
By X‑ray diffraction study the structure of two new carbonyl cluster complexes of the composition [Fe44-Q)(μ4-AsMe)(CO)11], where Q = Se or Te, is determined. The structures are molecular, and the selenium-containing cluster complex crystallizes in the form of a solvate with toluene.



14.
BINUCLEAR CLUSTER COMPLEXES OF MOLYBDENUM CONTAINING 2,2'‑BIPYRIDINE AND 1,10-PHENANTHROLINE: SYNTHESIS AND STRUCTURE

A. L. Gushchin1,2, Yu. L. Laricheva1, N. I. Alferova1, A. V. Virovets1, M. N. Sokolov1,2
1A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk
2Novosibirsk State University
Keywords: binuclear clusters, molybdenum, polypyridine ligands, crystal structure, IR spectra

Abstract >>
By the interaction between (Et4N)2[Mo2O2S8] and I2 in DMF with a subsequent addition of 2,2'-bipyridine or 1,10-phenanthroline, new binuclear complexes [Mo2O2S2I 2(bipy)2] (1) and [Mo2O2S2I2(phen)2] (2) are obtained. The structure of [Mo2O2S2I2(bipy)2] is determined using single crystal X‑ray diffraction. The compounds are characterized by elemental analysis and IR spectra. The [MoO(S2)2(bipy)] complex as a product of oxidative destruction of 1 is isolated and characterized.



15.
INFLUENCE OF THE OUTER-SPHERE CATION NATURE ON THE CRYSTAL STRUCTURES OF SALTS WITH A CIS-[Rh(NH3)2(NO2)4] ANION

I. A. Baidina, A. V. Belyaev, I. V. Korolkov, S. N. Vorobieva
A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk
Keywords: rhodium, cis-diammine tetranitrites, salts, crystal structure

Abstract >>
Complex rhodium(III) salts of the composition cis-M[Rh(NH3)2(NO2)4]×n H2O, where M = K+, Cs+, Ag+, (CH3)4N+, are synthesized and described. Their molecular and crystal structures are determined by single crystal X‑ray diffraction.



16.
CHARACTERIZATION AND COMPUTATIONAL STUDIES OF ZINC(II)-HALIDE COMPLEXES WITH A BIDENTATE SCHIFF BASE LIGAND (2,5-MeO-ba)2En: THE CRYSTAL STRUCTURE OF (2,5-MeO-ba)2En

A. D. Khalaji1, H. Mighani1, M. Gholinejad1, G. Grivani2, S. Jalali Akerdi2, K. Fejfarova3, M. Dusek3
1Golestan University, Gorgan, Iran
2Damghan University, Damghan, Iran
3Institute of Physics, Academy of Sciences, Prague, Czech Republic
Keywords: zinc(II) halides, Schiff base, crystal structure, density functional theory

Abstract >>
In this study four coordinated complexes of zinc(II) halides with a new symmetrical bidentate Schiff base ligand (2,5-MeO-ba)2En are synthesized and characterized. The metal to ligand ratio of the complexes is found to be 1:1 with the formula of Zn((2,5-MeO-ba)2En)X2 (X = Cl (1), Br (2), I (3)). The crystal structure of the Schiff base ligand (2,5-MeO-ba)2En is determined by X-ray crystallography from single crystal data. Also, the optimized geometries of the Schiff base ligand (2,5-MeO-ba)2En and its zinc(II) complexes are calculated using the density functional theory method (B3LYP/6-31g). The obtained structural parameters of (2,5-MeO-ba)2En are in agreement with the experimental data.



17.
CHARACTERIZATION OF SCHIFF BASES DERIVED FROM 3,4-DIMETHOXYBENZALDEHYDE: THE CRYSTAL STRUCTURE OF N,N'-BIS(3,4-DIMETHOXYBENZYLIDENE)-2,2-DIMETHYLPROPANE-1,3-DIAMINE HYDRATE

A. D. Khalaji1, A. Foroghnia2, K. Fejfarova3, M. Dusek3
1Golestan University, Gorgan, Iran
2Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
3Institute of Physics, Czech Academy of Sciences, Prague 8, Czech Republic
Keywords: diimine, Schiff base, spectroscopy, single crystal X-ray diffraction

Abstract >>
The Schiff base compounds N,N'-bis(3,4-dimethoxybenzylidene)-2,2-dimethylpropane-1,3-diamine hydrate, (3,4-MeO-ba) 2Mepn.H2O (1), and N,N'-bis(3,4-dimethoxybenzylidene)butane-1,4-diamine, (3,4-MeO-ba)2bn (2), with different central groups derived from 3,4-dimethoxybenzaldehyde are synthesized and characterized by elemental analysis, FT—IR and 1H NMR spectroscopy. The crystal structure of 1 is determined by single crystal X-ray diffraction. Each imino functional group (C=N) is coplanar with its adjacent benzene ring and the two benzene rings form a dihedral angle of 86.868(27)°. Title compound 1 crystallizes in the monoclinic space group P21/n with unit cell parameters: a = 9.0774(2) Å, b = 29.2138(5) Å, c = 8.5696(2) Å, b = 92.4756(14), V = 2270.41(8) Å3 and Z = 4.



18.
CRYSTAL STRUCTURES OF TWO 4-PHENYLBENZOPHENONES

Shi-Jie Zhang1, Hai Xiang1, Guo-Wu Rao2, Wei-Xiao Hu2
1Zhejiang Chinese Medical University, Hangzhou, P. R. China
2Zhejiang University of Technology, Hangzhou, P. R. China
Keywords: 4-phenylbenzophenone, [1,1'-biphenyl]-4-yl(2-chlorophenyl)methanone, [1,1'-biphenyl]-4-yl(3-methoxyphenyl)methanone, crystal structure, single crystal XRD, torsion angle, hydrogen bond, ππ contact

Abstract >>
Two 4-phenylbenzophenones (I) and (II) are synthesized via Friedel—Crafts reactions. There are four crystallographically independent molecules with different conformations in the crystal structure of [1,1'-biphenyl]-4-yl(2-chlorophenyl)methanone (I). Crystals are orthorhombic, Pca21, C19H13ClO, a = 13.699(3) Å, b = 8.9385(17) Å, c = 46.836(9) Å; V = 5735(2) Å3, Z = 16, dx = 1.356 g/cm3. Torsion angles between the biphenyl rings are between 28.5° and 30.8. Several CH…O and CHCl hydrogen bonds and weak ππ stacking contacts consolidate the crystal. Crystals of [1,1'-biphenyl]-4-yl(3-methoxyphenyl)methanone (II) are orthorhombic, Pbca, C20H16O2, a = 7.8179(15) Å, b = 16.003(3) Å, c = 23.345(5) Å; V = 2920.7(10) Å3, Z = 8, dx = 1.311 g/cm3. The torsion angle between the biphenyl rings is 28.1 and CHO hydrogen bonds are observed in compound (II).



19.
THERMOLYSIS PREPARATION OF CADMIUM(II) OXIDE NANOPARTICLES FROM A NEW THREE-DIMENSIONAL CADMIUM(II) SUPRAMOLECULAR COMPOUND

M. Payehghadr1, A. Morsali2
1Payame Noor University, Karaj, Islamic Republic of Iran
2Tarbiat Modares University, Tehran, Islamic Republic of Iran
Keywords: supramolecular, cadmium(II) oxide, nanoparticle, thermolysis

Abstract >>
The reaction of cadmium(II) chloride and 4-pyridine carboxylic acid (4-Hpyc) produces a new three-dimensional supramolecular compound [Cd(4-pyc)2(H2O)4]n (1). Compound 1 is characterized by IR spectroscopy and elemental analyses. The single crystal X-ray data show an infinite three-dimensional structure formed by the hydrogen bonding and π—π stacking interactions. The CdO nanoparticles are obtained by direct calcination at 400 °C, 500 C and 600 C in the air atmosphere as well as by thermolysis in oleic acid at 200 C. The obtained cadmium(II) oxide nanoparticles are characterized by X-ray diffraction and scanning electron microscopy. This study demonstrates another potential application of cadmium(II) supramolecular compounds in the preparation of nanoscale cadmium(II) oxide materials with a specific size and morphologies.



20.
Prediction of vaporization enthalpies based on modified RandiČ indices. AldehydeS and ketones

E. L. Krasnykh
Samara State Technical University, Samara
Keywords: vaporization enthalpy, topological index, connective index, aldehydes, ketones

Abstract >>
A method to predict the vaporization enthalpies of aldehydes and ketones of different structures under normal conditions is proposed based on the modified Randič method.



21.
AMINO ACID HYDRATION IN AQUEOUS AMMONIUM CHLORIDE AND SODIUM CHLORIDE SOLUTIONS

V. P. Korolev
G. A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia
Keywords: partial volume, amino acid, aqueous salt solutions, hydration numbers

Abstract >>
Partial volumes V0 of amino acids in aqueous NH4Cl and NaCl solutions are discussed. The salts have different effects on water structure. The contributions of the charged NH3+ and COO groups of amino acids are found. Structural characteristics of hydrated complexes are calculated: partial volumes of water inside and outside the hydration sphere and hydration numbers. The same value of V0(NH3+, COO) is achieved at a higher NH4Cl concentration. The two salt systems with the same V0(NH3+, COO) have similar values of the partial volumes of water and hydration numbers.



22.
Crystal structure of bis(iso-maleonitriledithiolate)nickel(II) benzylpiperidinium

Y.-L. Hu, L.-B. Liang, J.-F. Liu, W.-Q. Chen, J.-R. Zhou, X.-P. Liu, L.-M. Yang, C.-L. Ni
South China Agricultural University, 510642 Guangzhou, P. R. China
Keywords: bis(iso-maleonitriledithiolate)nickel(II) anion, benzylpiperidinium, crystal structure

Abstract >>
Bis(iso-maleonitriledithiolate)nickel(II) benzylpiperidinium, [BzPid]2[Ni(i-mnt)2] (1) is prepared and characterized by elemental analyses, UV, IR, molar conductivity, and single crystal X-ray diffraction. It is found that 1 crystallizes in the monoclinic space group P21/n with a = 9.551(1) Å, b = 16.520(2) Å, c = 11.004(1) Å, β = 96.60(1)°, V = 1724.6(3) Å3, Z = 2. consolidate the stacking of the molecules The electrostatic interaction between [Ni(i-mnt)2]2– anions and [BzPid]+ cations consolidates the stacking of the molecules.



23.
HYDROTHERMAL SYNTHESIS, CRYSTAL STRUCTURE, AND LUMINESCENCE OF A NOVEL TETRANUCLEAR ZINC(II) COMPLEX

J. Wang, J.-Q. Tao, X.-J. Xu, C.-Y. Tan
Keywords: tetranuclear, 3,4,7,8-tetramethyl-1,10-phenanthroline, 5-tert-butyl isophthalic acid and fluorescent property

Abstract >>
A new tetranuclear zinc(II) complex [Zn4(tmphen)4(tbip)4(H2O)4] (1, tmphen = 3,4,7,8-tetramethyl-1,10-phenanthroline, H2tbip = 5- tert-butyl isophthalic acid) is hydrothermally synthesized and structurally characterized by single crystal X-ray diffraction, elemental analysis, and IR spectroscopy. In complex 1, four tbip2– ligands act as bridges between four neighboring Zn atoms to form an unusual tetranuclear zinc cluster. The clusters are further connected by two types of O—H⋯O and CH⋯O hydrogen bonds, generating a three-dimensional supramolecular structure. Meanwhile, ππ stacking interactions and CH⋯p interactions further consolidate the three-dimensional supramolecular framework of 1. In addition, the luminescence measurements reveal that complex 1 exhibits strong fluorescent emissions in the solid state at room temperature.



24.
STRUCTURAL CHARACTERIZATION OF DICYANIDOBIS(N,N'-DIMETHYLTHIOUREA-κ S)CADMIUM(II)

M. R. Malik1, T. Rffer2, H. Lang2, A. A. Isab3, S. Ali1, S. Ahmad4, H. Stoeckli-Evans5
1Quaid-i-Azam University, Islamabad, Pakistan
2Technische Universitt Chemnitz, Germany
3King Fahd University of Petroleum and Minerals, Dhahran, Saudi Arabia
4University of Engineering and Technology, Lahore, Pakistan
5University of Neuchtel, Neuchtel, Switzerland
Keywords: cadmium cyanide, N,N'-dimethylthiourea, crystal structure

Abstract >>
A cadmium(II) complex dicyanidobis(N,N'-dimethylthiourea- S) cadmium(II) [Cd(Dmtu)2(CN)2] (1) is prepared and its structure in the solid state is determined by single crystal X-ray structural analysis. The cadmium(II) ion is four-coordinate having a distorted tetrahedral geometry composed of two cyanide C atoms and two thione S atoms of N,N'-dimethylthiourea (dmtu). The molecular structure is stabilized by intermolecular N—H⋯N(CN) hydrogen bonding interactions that lead to a 3D network structure. The complex was also characterized by IR and NMR spectroscopy.



25.
INTERPENETRATING FRAMEWORKS IN THE STRUCTURE OF THE [(SnMe3)3Re6Se8(CN)6] CLUSTER COMPLEX

A. Yu. Ledneva, A. V. Virovets, N. G. Naumov
A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk
Keywords: rhenium, octahedral cluster, tin

Abstract >>
Single-crystal X-ray diffraction is used to determine the structure of a new compound based on an octahedral cyanide anionic cluster complex of rhenium and a trimethyltin(IV) cation: {(SnMe3)3[Re6Se8(CN)6]} (1). The crystallographic characteristics: space group 2/, a = 13.9898(14) Å, b =15.334(2) Å, c = 20.761(2) Å, β = 97.75(0)°, V = 4412.91(90) Å3, Z = 4, dx = 3.607 g/cm3, and R = 0.0526. The compound has a framework structure; two porous frameworks with pcu topology interpenetrate each other.



26.
CRYSTAL STRUCTURE OF bis[Ba(Aet)(OH2)5]bis(Aet)4H2O

. B. Miminoshvili1, K. . Miminoshvili1, L. A. Beridze2, S. R. Zazashvili2
1Georgian Technical University, Tbilisi, Georgia
2Tbilisi State Medical University, Tbilisi
Keywords: complex compounds, X-ray crystallography, Ba(II), Sr(II), ethazole, sulfanilamides

Abstract >>
An X-ray crystallographic study is conducted of single crystals with the composition [Ba2(Aet)2×10(H2O)]2+×2(Aet)×4H2O, where Aet = (C10H11N4O2S2) is the ethazole (2-( para-aminobenzenesulfamido)-5-ethyl-1,3,4-tiadiazole) anion. The crystals are monoclinic; the space group is P21/c, Z = 2; = 9.793(2) Å, b = 15.408(4) Å, and c = 22.553(6) Å; β = 94.98(2)°; and R = 0.047. The independent part of the compound’s structural formula, [Ba(Aet)(OH2)5](Aet)×2H2O, is isostructural with the analogous compound with the Sr atom. The ethazole anion is coordinated to the complexing metal atom by oxygen and nitrogen atoms to form a four-membered ring.



27.
CRYSTAL STRUCTURE OF [2-(2-hydroxybenzilydene)-hydrazinecarboxoamidato(1-)][2-(2-hydroxybenzilydene)-hydrazinecarboxoamidato(2-)]chromium monohydrate

Yu. M. Chumakov1, V. I. Tsapkov2, P. A. Petrenko1, S. A. Palomares-Snchez3, A. P. Gulea2
1Institute of Applied Physics, Academy of Sciences of Moldova, Chisinau
2Moldova State University, Chisinau
3Autonomous University of San Luis Potosi, Mexico
Keywords: 3d metal complexes, single crystal X-ray diffraction analysis, salycylaldehyde semicarbazone

Abstract >>
The crystal structure of [2-(2-hydroxybenzilydene)hydrazinecarboxoamidato(1-)][2-(2-hydroxy-benzilydene)hydrazinecarboxoamidato(2-)]chromium monohydrate [Cr(HL)(L)]×H2O (I), where H2L is salicylaldehyde semicarbazone, is determined. In I the central chromium atom is octahedrally surrounded by two ligand anions in the mer position and coordinated azomethine nitrogen atoms, phenol and carbamide oxygen atoms. In both ligands phenol groups are deprotonated; in one of them the imine group is also deprotonated. In the crystal, complexes of the compound studied are hydrogen bonded into layers along the [100] direction, with π–π stacking being observed between the phenyl rings inside the layer along with the X⋯Cg (π ring) interaction.



28.
STRUCTURES OF TWO HYDRAZONE COMPOUNDS DERIVED FROM 4-METHYLBENZOHYDRAZIDE

Y. Lei1,2, G. Chen1,3, Q. Yang1, C. Fu4, J. Pan4, T. Li4
1Chongqing University, Chongqing, P. R. China
leiyan222@yahoo.cn
2Chongqing Three Gorges University
3Chongqing Environmental Protection Bureau
4Chongqing Three Gorges University, Chongqing, P. R. China
Keywords: synthesis, crystal structure, hydrazone compound, hydrogen bonding

Abstract >>
Two hydrazone compounds N'-(2,4-dichlorobenzylidene)-4-methylbenzohydrazide monohydrate (1) and 2-chloro-5-nitro- N'-(4-methylbenzylidene)benzohydrazide (2) derived from 4-methylbenzohydrazide with different benzaldehydes are synthesized and characterized by physicochemical methods and single crystal X-ray diffraction. Compound 1 crystallizes in the orthorhombic space group P212121 with unit cell parameters a = 4.714(2) Å, b = 13.093(3) Å, c = 24.754(3) Å, V = 1527.9(8) Å3, Z = 4, R 1 = 0.0812, and wR 2 = 0.1623. Compound 2 crystallizes in the monoclinic space group Cc with unit cell parameters a = 11.564(2) Å, b = 13.271(2) Å, c = 9.462(2) Å, β = 96.860(2)°, V = 1441.7(4) Å3, Z = 4, R1 = 0.0461, and wR2 = 0.0896. The crystals of the compounds are stabilized by intermolecular hydrogen bonds as well as π⋯π stacking interactions.