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Journal of Structural Chemistry

2010 year, number 6

1.
structure, mechanical stability, and chemical bond in alkali metal oxides

Y. N. Zhuravlev, O. S. Obolonskaya
Keywords: oxides, peroxides, superoxides, ozonides, elastic constants, Mulliken population, atomic charges, deformation density, chemical bond
Pages: 1043-1051

Abstract >>
Crystal structure parameters, elastic constants, atomic charges, and deformation density distributions of lithium, sodium, potassium, rubidium oxides, peroxides, superoxides, and ozonides are calculated with the use of the CRYSTAL06 program package in the LCAO basis in the LDA and GGA approximation of density functional theory. The obtained characteristics are found to be in good agreement with the experimental data and calculations of the other authors. All crystals, except sodium, potassium, and rubidium superoxides, are shown to correspond to mechanical stability conditions. The chemical bond between the cation and anion has the ionic character and π-type covalent in the anion. A distinctive feature of its formation is the charge flow from the bond to the toroidal region oriented perpendicularly to the O- line with the center on the oxygen atom nucleus.



2.
ELECTRONICALLY EXCITED REACTIVE COMPLEXES IN THE ANIONIC COPOLYMERIZATION OF NONPOLAR MONOMERS

K. K. Kalninsh, A. F. Podol'skii
Keywords: electron and cation transfer, structure of excited complexes, RHF, ROHF/DH, B3LYP
Pages: 1052-1061

Abstract >>
The anionic copolymerization of styrene with nonpolar monomers (butadiene and isoprene) is studied theoretically and experimentally. The known problem of activity transformation, when the monomer more active in homopolymerization becomes less active in copolymerization, is considered. This problem has not previously been solved by traditional theory methods. The structure of complexes of living polymers with monomer molecules and the reaction activation energy are ab initio calculated. The activity of the monomer is shown to be determined by the energy of the electronically excited state of the reactive complex between the monomer molecules and the growing active center.



3.
A STUDY OF HYDROGEN BONDS IN p-SUBSTITUTED CALIX[4]- AND CALIX[6]ARENES BY AB INITIO AND ELECTRON DENSITY FUNCTIONAL METHODS

A. N. Novikov, Y. E. Shapiro
Keywords: p-substituted calixarene, p-halogenocalix[4]arene, p-halogenocalix[6]arene, hydrogen bond, Hartree-Fock method, electron density functional method, Hammett constants, multiple correlation, Grootenhuis et al. method
Pages: 1062-1072

Abstract >>
RHF/3-21G and B3LYP/3-21G methods are used to calculate the hydrogen bond energies in calix[4]-, calix[6]-, p-fluorocalix[4]-, p-fluorocalix[6]-, p-chlorocalix[4]-, p-chlorocalix[6]-, p-bromocalix[4]-, p-bromocalix[6]-, p-iodocalix[4]-, p-iodocalix[6]-arenes and a number of other p-substituted calix[4]- and calix[6]arenes (R = Me, OMe, NO2, Ac, NH2, CN, ). The calculations along with the structural data give evidence of the cooperative effect of hydrogen bonding. Multiple correlation (p ≥ 0.9) between the pairs of Hammett substituent constants and the calculated values of hydrogen bond energies in the corresponding p-substituted calixarenes is found. It is predicted that in the presence of weak bases and in aprotic solvents as well as in the gas phase, the nucleophilic substitution reaction involving p-halogen calix[6]arenes should proceed through diastereomeric transition states.



4.
A Quantum chemical STUDY of the interaction of monomethyl mercury cation with G, H, S, and Y amino acids

V. A. Shagun, V. I. Smirnov, L. G. Shagun
Keywords: quantum chemical calculation, monomethylmercury cation, amino acid, reaction mechanism
Pages: 1073-1083

Abstract >>
Within DFT(B3LYP) methods, the potential interaction surface of a monomethyl mercury cation with G, H, S, and Y amino acids entering into the composition of the active cavity of acetylcholinesterase is studied. The preference for different centeres of amino acids for the interaction with the metal atom is investigated. The principal possibility of Cα-deprotonation of amino acid as a result of the interaction with the electronegative carbon center of methylmercury is analyzed. The effect of deprotonation is shown to cause demethylation of methylmercury. Iterative action is assumed to occur in Hg(II) and MeHg+ biochemical objects, which explains the high toxicity of microconcentrations of these compounds.



5.
A QUANTUM CHEMICAL ESTIMATION OF the overtone contribution to the IR spectra OF HYDROCARBON HALOGEN DERIVATIVEs

A. I. Pavlyuchko, E. V. Vasiliev, L. A. Gribov
Keywords: anharmonic calculation, overtones, complex frequencies, fluoro and chloro derivatives of hydrocarbons
Pages: 1084-1090

Abstract >>
The problem of a comparison of quantum chemical calculation results with the experimental characteristics of molecules is discussed, and it is noted that the accuracy of quantum computations can be most fully evaluated by a comparison of the theoretical results with the experimental spectra. By means of calculations, the contribution of anharmonism to the theoretical values of absorption band intensities in the IR spectra of 15 fluoro and 36 chloro derivatives of hydrocarbons is estimated. The first and second derivatives of the molecular dipole moment are obtained by ab initio quantum chemical calculations with the use of the 6-31G(1d) basis set and allowance for electron correlations by the second order Möller-Plesset method. The performed calculation well reproduces the positions of maxima and the intensity ratio of fundamental, overtone, and complex absorption bands.



6.
A STUDY OF THE TEMPERATURE EFFECT ON THE IR SPECTRA OF CRYSTALLINE AMINO ACIDS, DIPEPTIDS, AND POLYAMINO ACIDS. VI. L-alanine and DL-alanine

V. S. Minkov, Y. A. Chesalov, E. V. Boldyreva
Keywords: alanine, amino acids, optical isomers, IR spectroscopy, X-ray diffraction, hydrogen bonds
Pages: 1091-1102

Abstract >>
The results of IR and single crystal X-ray diffraction studies on the dynamics of molecular groups and structural changes in L-alanine and DL-alanine -CH(CH3)-COO-) with temperature variation are given. An analysis of changes in the 4000-600 cm-1 frequency range of the IR spectra with temperature variation reveals the occurrence of the anomaly for the ~974 cm-1 band in DL-alanine, which is similar to the anomaly for the 955 cm-1 band, previously described for L-alanine. The X-ray diffraction data for L- and DL-alanine show that no dramatic changes in the unit cell parameters, conformations of amino acid molecules themselves, and hydrogen bond lengths occur with temperature variation, which would indicate the structural phase transition. Changes in the IR spectra of L-alanine and DL-alanine with temperature variation are compared to the changes in the vibrational spectra of other amino acids on cooling.



7.
TO MECHANOCHEMICAL DIMERIZATION OF ANTHRACENE. CRYSTALLINE PHENANTHRENE UNDER HIGH PRESSURE AND SHEAR CONDITIONS

A. A. Politov, A. P. Chupakhin, V. M. Tapilin, N. N. Bulgakov, A. G. Druganov
Keywords: anthracene, phenanthrene, dimer, electronic structure, mechanochemistry, high pressure, shear, photoluminescence
Pages: 1103-1108

Abstract >>
Calculations at the density functional theory level show that for phenanthrene, unlike anthracene, stable dimeric structures are absent. A study of the absorption and photoluminescence spectra of crystalline phenanthrene under a pressure to 30 kbar and a simultaneous shear reveals reversible changes in the spectra: a shift of absorption bands and luminescence to the long wave region, a decrease in the intensity, and disappearance of the vibrational structure. Unlike anthracene, the dimerization (and other irreversible transformations) of phenanthrene under the simultaneous effect of high pressure and shear is not observed.



8.
Local and electronic structure of free NaCl clusters as the cluster size function: Analysis by XANES and DFT methods

G. ??. Yalovega, V. A. Shmatko, A. V. Soldatov
Keywords: free clusters, X-ray absorption spectroscopy, electron density functional theory, geometric optimization
Pages: 1109-1113

Abstract >>
Changes in the atomic and electronic structures of free NaCl clusters as the cluster size function are analyzed based on density functional theory and the finite difference method. It is shown that the geometric atomic structure of clusters distorts more with decreasing size. Along with this, an increase in the HOMO-LUMO gap is observed.



9.
ATOMIC STRUCTURE OF THE COPPER BROMIDE COMPLEX BASED ON BENZOIN 1′-PHTHALAZINYLHYDRAZONE: DFT AND X-RAY ABSORPTION SPECTROSCOPY ANALYSIS

M. A. Evsyukova, A. N. Kravtsova, I. N. Shcherbakov, L. D. Popov, S. I. Levchenkov, Y. P. Tupolova, Y. V. Zubavichus, A. L. Trigub, A. V. Soldatov
Keywords: atomic structure, density functional theory, XANES spectroscopy
Pages: 1114-1118

Abstract >>
A copper bromide complex based on benzoin 1′-phthalazinylhydrazone is synthesized. Within density functional theory (OPBE/TZP) the optimal structural parameters of the complex are determined. X-ray Absorption Near-Edge Structure (XANES) spectra above the K absorption edge of copper are measured in the copper bromide complex. Theoretical XANES spectra of the K absorption edge of copper are calculated based on the full multiple scattering method and in the full potential of the finite difference method. Good agreement between the theoretical XANES spectrum and the experimental data is obtained.



10.
NONADDITIVITY OF ORIENTATIONAL INTERACTIONS AND PERTURBATION THEORY FOR DIPOLE HARD SPHERES

G. B. Litinskii
Keywords: thermodynamic perturbation theory, nonadditivity of interactions, dipolar hard sphere fluid, Widom-Rowlinson model
Pages: 1119-1126

Abstract >>
The procedure of approximate summation is applied to a series of many-body perturbation theory for the internal energy of a dipolar hard sphere (DHS) fluid to produce an expression similar to the mean field approximation in the Widom-Rowlinson penetrable sphere model, which is well consistent with the experiment at moderate or high densities. Similar results are obtained from the hindered rotation model generalized for arbitrary density. The critical parameters ρ, Pc and Tc of both models are consistent with the data of machine experiments and are close to the parameters of the percolation transition in the DHS system.



11.
MOLECULAR DYNAMICS SIMULATION OF THE STRUCTURE OF C6 ALKANES

A. V. Anikeenko, A. V. Kim, N. N. Medvedev
Keywords: molecular dynamics, structure of simple liquids, molecular liquids, liquid alkanes
Pages: 1127-1133

Abstract >>
The models of hexane, 2,3-dimethylbutane, and cyclohexane are obtained by the method of classical molecular dynamics using the GROMACS software package. Two different force fields (the all-atom description and the approach of united atoms) are used. Radial distribution functions (RDFs) are calculated for the molecular centers of mass, and the shapes of Delaunay simplices are analyzed. It is shown that the most compact molecules (cyclohexane and 2,3-dimethylbutane) are located in the space as atoms in simple liquids. Thus, the structural distinctions between liquid cyclohexane and 2,3-dimethylbutane are the same as between simple liquids of the corresponding density.



12.
ADIABATIC COMPRESSIBILITY AND STRUCTURAL FEATURES OF NON-ELECTROLYTE AQUEOUS SOLUTIONS


Keywords: hydration, hydration numbers, molar adiabatic compressibility of hydrate complexes, free solvent
Pages: 1134-1146

Abstract >>
Structural characteristics of the hydration complexes of non-electrolytes such as the hydration numbers h, molar adiabatic compressibility of hydration complexes βhVh, the molar volume of water in the hydration sphere V1h, the solute molar volume without hydration environments V2h and others are determined using the data on the ultrasonic velocity, the density and heat capacity of aqueous solutions of urea, urotropine, acetonitrile, and a number of amides of N-acetyl amino acids. A theoretical model of solvation is also applied. A comparison of the environments of hydrated urotropine molecules with those of urea and acetonitrile molecules in an aqueous medium shows a considerable hydrophobic interaction of urotropine with a solvent.



13.
13C NMR INVESTIGATION OF THE STRUCTURE OF ALKYLAMMONIUM CHLORIDE MICELLS IN AQUEOUS SOLUTIONS

Y. A. Mirgorod, E. B. Postnikov, N. A. Borshch
Keywords: 13 NMR, alkylammonium chlorides, structure of micelles in water, structural model of association
Pages: 1147-1154

Abstract >>
13C NMR chemical shifts are obtained for aqueous solutions of alkylammonium chlorides (6-9) in the region of the critical micelle concentration (CMC). A new method of processing 13C NMR experimental data for aqueous solutions of alkylammonium chlorides is developed to calculate the aggregation numbers N of micelles and the equilibrium constants K of the micelle formation within the law of mass action. With the use of these N and K values the standard Gibbs energy of the micelle formation and its increment of
-1.8 kJ/mol are found for the methylene group. A small increment confirms the hypothesis about the structure of micelles consisting of both contact and hydrated associates. The structural model of the association of alkylammonium chlorides in water, the effect of alkyl chain length on the CMC, the hydrophobic interaction, the formation of hydrate associates, and also a possible classification of surfactants based on this are discussed.



14.
crystal structure-property relationship as A factor in the refinement of structUral physical data


Keywords: noncentrosymmetric crystals, phosphates, structure, microstructure, nonlinear optical properties
Pages: 1155-1160

Abstract >>
On the example of noncentrosymmetric (NCS) crystals of phosphates, the composition-structure-property relationship is systematized, and a set of phosphate structures is plotted on the plane of oxide bond lengths. This set is shown to be located in 12 subregions of the rosette formed of three ellipses of acentricity containing the crystals with different structures and nonlinear optical properties. One-to-one correspondence between the structure and the set of NCS properties of crystals makes it possible to more reliably determine their structural physical data.



15.
INVESTIGATION OF W2B AND β-WB HIGH-TEMPERATURE PHASES IN COATINGS PRODUCED BY A SHAPED CHARGE EXPLOSION


Keywords: shaped charge synthesis, coating, tungsten boride, W2B, ?-WB, X-ray diffraction phase analysis, microhardness
Pages: 1161-1166

Abstract >>
Coatings containing high-temperature phases of tungsten borides W2B and β-WB are obtained on titanium and steel targets by a shaped charge explosion. In some regions of the target, microhardness achieves ≥42 GPa. The phase composition of different regions of the coatings is examined by X-ray diffraction. The values of unit cell parameters indicate the formation of phases with variable composition. The crystal structure of β-WB is refined.



16.
MOLECULAR STRUCTURE OF A COORDINATION COMPOUND TRIS(PHENANTHROLINE)ZINC(II) 2,2′-BIPYRIDYL-5,5′-DICARBOXYLATE DODECAHYDRATE

E.-JU. Gao, Q.-T. Liu
Keywords: crystal structure, 1, 10-phenanthroline, 2, 2?-bipyridyl-5, 5?-dicarboxylic acid, π-π interactions, water clusters
Pages: 1167-1173

Abstract >>
The [Zn(phen)3](2,2′-Bipy-5,5′-dicarboxylate)12H2O complex is synthesized and its crystal structure is determined by single crystal X-ray crystallography. The crystals of the coordination compound have a monoclinic unit cell with parameters a = 12.2533(14) Å, b = 18.976(2) Å, c = 22.426(3) Å, β =105.675(2), V = 5020.54(300) Å3, Z = 4, P21/n space group. The environment of the Zn atom is a distorted octahedron of six N atoms belonging to three coordinated phen molecules. In the structure, π-π interactions between phen molecules as well as between phen molecules and 2,2′-bipyridyl-5,5′-dicarboxylate anions give rise to the formation of three-dimensional ensembles. The 2,2′-bipyridyl-5,5′-dicarboxylate anion and twelve water molecules are not coordinated, and the molecules of water of crystallization make clusters.



17.
LOW-TEMPERATURE X-RAY DIFFRACTION STUDY OF [CuII(1,10-C12H8N2)3]2+{CoIII5-(3)-1,2-C2B9H11]2}CH3CN

T. M. Polyanskaya, M. K. Drozdova, V. V. Volkov
Keywords: low temperature XRD, crystal structure, copper, cobalt, phenanthroline ligand, derivatives of ortho-carborane(12), acetonitrile
Pages: 1174-1179

Abstract >>
Single crystal XRD is used to study the crystal structure of a new compound containing the dicarbollyl cluster anion Co(III) with the composition [CuPhen3][Co(C2B9H11)2]2CH3CN, where Phen is 1,10-phenanthroline. The crystallographic dat a: C46H71B36N7Co2Cu, M = 1292.66, monoclinic system, P21/ space group, unit cell parameters a = 14.7178(2) , b = 19.5640(4) , c = 22.8663(5) , =106.6601(7), V = 6307.75(33) 3, Z = 4, dx = 1.361 g/cm3, T = 100 K, = 0.90 mm-1. The structure is solved by the direct method and refined by the full-matrix LSM in an anisotropic-isotropic (for H atoms) approximation up to the final agreement factors R1 = 0.0370, wR2 = 0.0869 for 13,807 Ihkl e 2I out of 18,295 measured Ihkl. The structure consists of [CuPhen3] cations, Co(C2B9H11)2 anions, and acetonitrile molecules MeCN. The central Cu atom in the cation in the general position, and its coordination geometry is a distorted extended octahedron formed by six nitrogen atoms of the three bidentate Phen ligands. The coordination of Cu(II) in the cation is (2+2+2) with two long axial and four shorter equatorial Cu-N bonds, whose average lengths are 2.239(2) and 2.077(1) respectively. Each anion has its own position of the-C2- groups; for Co(1), it is a quasi-gauche-configuration; for Co(2), a quasi-trans-configuration.



18.
crystal structure and thermal properties of novel Co(II) complexes with 2,6-pyridinedicarboxylate containing infinite one-dimensional chain: [CoL1(H2O)4][Co(pydc)2]2H2O and [Co(H2O)6][Co(pydc)2]L2H2O (L1 = 1,3-bis(4-pyridyl)propane, L2 = 3-amino-1H-1,2,4-triazole, pydc = 2,6-pyridinedicarboxylic acid)

M.-S. Zhang, B.-W. Sun, R.-B. Fang, Q.-H. Zhao
Keywords: Co(II) complexes; one-dimentional complexes; crystal structure; hydrogen bonding; 2, 6-pyridinedicarboxylic acid
Pages: 1180-1186

Abstract >>
The two title compounds were prepared from the ligand pydc with cobalt(II) acetate in the presence of L1 and L2 (L1 = 1,3-bis(4-pyridyl)propane, L2 = 3-amino-1H-1,2,4-triazole, pydc = 2,6-pyridinedicarboxylic acid). The complexes were characterized by elemental analysis, IR spectrum and single crystal X-ray diffraction. Single crystal analysis shows that in two complexes coordination number around Co atom is six with distorted octahedral geometry, and both two complexes consist of ion pairs containing cationic [Co(H2O)n]2+ and anionic [Co(pydc)2]2- units.



19.
stereoisomeric complexes of Pt(II) with threonine and allothreonine


Keywords: stereoisomers, complexes, platinum, threonine, allothreonine, NMR spectra, IR spectra, crystal structure
Pages: 1187-1199

Abstract >>
The paper describes the synthesis of geometrical isomers and diastereomers of Pt(II) bischelates with diastereomeric hydroxy-amino acids threonine (threo-α-amino-β-hydroxybutyric acid CH3C*H(OH)C*H(NH2)COOH=ThrH) and allothreonine (erythro-α-amino-β-hydroxybutyric acid=alloThrH) containing two asymmetric carbon atoms C*: cis-,trans-[Pt(S-Thr)2], cis-,trans-[Pt(R-Thr)(S-Thr)], cis-,trans-[Pt(R-alloThr)(S-alloThr)] (where R and S are the absolute configurations of the asymmetric carbon atom bonded to the carboxyl group). 195Pt NMR spectroscopy is used to investigate the successive phases of the synthesis of the stereoisomeric Pt(II) complexes with threonine. The synthesized complexes are studied by 1H, 13C, 195Pt NMR spectroscopy, IR spectroscopy, and single crystal XRD.



20.
Crystal Structure and TRIBOLUMINESCENCE of CENTROSYMMETRIC complex [Eu(N3)3(HMPA)3]

B. V. Bukvetskii, A. G. Mirochnik, P. A. Zhikhareva, V. E. Karasev
Keywords: europium(III), complexes, structure, luminescence, triboluminescence
Pages: 1200-1205

Abstract >>
By single crystal X-ray analysis, the atomic structure of the crystals of [Eu(N3)3(HMPA)3] complex (HMPA is hexamethylphosphorotriamide) possessing intense triboluminescence is determined. Symmetry of centrosymmetrical crystals is monoclinic: a = 13.785(1) Å, b = 19.746(2) Å, c = 14.723(1) Å, β =102.143(2), P21/n space group, Z = 4, dx = 1.484 g/cm3. The crystal structure is represented by separate 1854EuN12O12P3 complexes linked by van der Waals interactions with pronounced cleavage planes. The coordination polyhedron of Eu(III) atom reflects the state of distorted square antiprism. The possible causes of spectral differences in the Stark structure of photo- and triboluminescence are discussed.



21.
FORMATION OF CADMIUM SULFIDE (CdS) NANOFILM ON A Cd(OH)2/SiO2 PRECURSOR LAYER

A. S. Vorokh, N. S. Kozhevnikova, A. A. Rempel, A. Magerl
Keywords: cadmium sulfide, chemical deposition, nanostructured films
Pages: 1206-1210

Abstract >>
Dense thin nanostructured films of cadmium sulfide CdS obtained by chemical deposition from aqueous solutions are strongly bound to a substrate due to the formation of cadmium hydroxide Cd(OH)2 in the system. By X-ray reflectometry and grazing incidence diffraction it is found that at the beginning of the deposition a dense Cd(OH)2/SiO2 layer is produced on the surface of a silicon or glass substrate. This layer is formed through the atomic-layer adsorption of crystalline 1-3 nm thick Cd(OH)2 film by the oxygen-containing substrate surface. During sulfidation of this cadmium-containing substrate layer, a surface nucleation layer of CdS/Cd(OH)2/SiO2 forms, which provides the growth, denseness, and strong adhesion to the substrate of nanostructured CdS film with a disordered structure. According to the obtained experimental data, a "hydroxide scheme" of film deposition is confirmed and refined, and the stages of CdS nanofilm formation are determined.



22.
Heteroaromatic thioamides: structure and stability OF CHARGE transfer complexes with iodine, antithyroid activity

M. S. Chernov'yants, A. O. Dolinkin
Keywords: heteroaromatic thioamides, charge transfer complexes with iodine, iodinium salts, disulfides of mono(di)-cations, structure, stability, spectroscopic studies, antithyroid preparations
Pages: 1211-1224

Abstract >>
The review generalizes the structural studies on the products of the interaction of antithyroid preparations (heteroaromatic thioamides) with iodine. The n-σ* adducts of imidazol, thiazol, oxazole, pyridine, uracil derivatives with molecular iodine, iodinium salts, and also disulfides formed as a result of thione oxidation in iodine-coordinating solvents are considered. Based on mainly single crystal X-ray diffraction and Raman spectroscopy data, the structural parameters of iodine molecular complexes are shown to be highly sensitive to changes in the type of a heteroatom and substituents in the heteroring. The effect of the structure of heteroaromatic thioamides on their antithyroid activity is analyzed.



23.
energy band genesis from sublattice states in MgSiN2 and MgGeN2 crystals

Y. M. Basalaev, P. V. Demushin
Keywords: density functional, sublattice method, ternary nitrides
Pages: 1225-1229

Abstract >>
The electronic structure of MgSiN2 and MgGeN2 orthorhombic crystals and their sublattices was analyzed at the density functional theory level using the sublattice method. The energy-band structure of the orthorhombic crystals is compared to the structure of their hypothetic analogues with the chalcopyrite lattice. The origin of the specific features of the valence band structure from the sublattice states is determined in the studied crystals, which is mainly due to the interaction of atoms in SiN4 and GeN4 cation tetrahedra.



24.
crystal structure and Fluorescence of a new 2D layerED cadmium(II) malate Coordination Polymer

G.-H. Cui, G.-Y. Dong, X.-H. Liu, Y.-M. Yu
Keywords: cadmium(II), crystal structure, malate ligand, coordination polymer, two-dimension, fluorescence
Pages: 1230-1234

Abstract >>
A new two-dimensional layered cadmium coordination polymer [Cd(D,L-mal)H2O]n (H2mal =
= malic acid) is solvothermally synthesized and characterized by elemental analysis, IR, TG and single crystal X-ray diffraction. Each Cd(II) centre is surrounded by seven oxygen atoms from three different malate ligands and one coordinated water molecular forming a pentagonal bipyramidal configuration. Furthermore, complex 1 exhibits blue intense photoluminescence property at room temperature.



25.
Crystal structures of two dinuclear cadmium(II) complexes with Schiff bases as ligands

R.-H. Hui, P. Zhou, Z.-L. You
Keywords: Schiff base, Cd(II), dimer, isothiocyanate, phenolate
Pages: 1235-1238

Abstract >>
Two new cadmium(II) complexes, Cd2(L1)2(NCS)2 (1) and Cd2(L2)2(NCS)2 (2), where L1 and L2 are the deprotonated forms of 2-[(3-dimethylaminopropylimino)methyl]-6-ethoxyphenol and 2-methoxy-6-[(pyridin-2-ylmethylimino)methyl]phenol, respectively, have been isolated as crystalline products and characterized by elemental analysis, IR spectroscopy, and single crystal X-ray diffraction method. Both compounds are structurally similar and are phenolate-O-bridged dinuclear cadmium(II) complexes. Each Cd(II) cation in the complexes is octahedrally coordinated. The CdCd distances in (1) and (2) are 3.618(2) and 3.571(2) Å, respectively.



26.
CRYSTAL STRUCTURE of [Pt(NH3)5Cl](PO4)2H2O

A. B. Venediktov, A. P. Tyutyunnik, S. A. Gromilov
Keywords: platinum(IV) chloropentammine phosphate, single crystal XRD of polycrystals
Pages: 1239-1241

Abstract >>
Polycrystals of [Pt(NH3)5Cl](PO4)2H2O complex salt are analyzed using single crystal XRD (STADI-P autodiffractometer, CuKα1-radiation, position sensitive detector). Crystallographic characteristics are as follows: a = 9.2447(2) Å, b = 7.3122(1) Å, c = 9.2005(1) Å, β = 109.938(1), 21/m space group, V =584.67(2) Å3.



27.
molecular structure of methyl 20-ISOPROPYL- 15(E)-hydroxyimino-5,9-DImethyl-18-oxahexacyclo [12.4.0.22,13.118,20.05,10.04,13]HENEICOSANE-9-carboxylate

I. E. Smirnova, E. V. Tret'yakova, O. B. Kazakova, K. Y. Suponitsky
Keywords: methyl 20-isopropyl-15(E)-hydroxyimino-5, 9-dimethyl-18-oxahexacyclo[12.4.0.22, 13.118, 20
Pages: 1242-1244

Abstract >>
Methyl 20-isopropyl-15(E)-hydroxyimino-5,9-dimethyl-18-oxahexacyclo [12.4.0.22,13.118,20.05,10.04,13]-heneicosane-9-carboxylate is synthesized and its molecular structure is determined. Compound II of 27H41NO4 crystallizes in the acentric P21 space group with the following unit cell parameters: = 7.6511(7) Å, b = 12.0698(11) Å, c = 12.9182(12) Å, β = 95.257(2).