(2-Formyl-6-methoxyphenolato-κ2O1,O2(perchlorato-κO(1,10-phenanthroline-κ2N,N′copper(II

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Zhi-Yong Wu

2008-05-01

Full Text Available In the title molecule, [Cu(C8H7O3(ClO4(C12H8N2], the CuII ion is five-coordinated by two N atoms [Cu—N = 1.995 (3 and 2.022 (3 Å] from a 1,10-phenanthroline ligand, two O atoms [Cu—O = 1.908 (2 and 1.927 (2 Å] from an o-vanillin ligand and one O atom [Cu—O = 2.510 (3 Å] from a perchlorate anion in a distorted square-pyramidal geometry. Three O atoms of the perchlorate anion are rotationally disordered between two orientations, with occupancies of 0.525 (13 and 0.475 (13. In the crystal structure, two molecules related by a centre of symmetry are paired in such a way that the phenolate O atom from one molecule completes the distorted octahedral Cu coordination in another molecule [Cu...O = 2.704 (2 Å].

Low-temperature heat capacities and thermodynamic properties of ethylenediammonium tetrachlorozincate chloride (C2H10N2)2(ZnCl4)Cl2

International Nuclear Information System (INIS)

He, Dong-Hua; Di, You-Ying; Wang, Bin; Dan, Wen-Yan; Tan, Zhi-Cheng

2010-01-01

The ethylenediammonium tetrachlorozincate chloride (C 2 H 10 N 2 ) 2 (ZnCl 4 )Cl 2 was synthesized. Chemical analysis, elemental analysis, and X-ray crystallography were applied to characterize the composition and crystal structure of the complex. Low-temperature heat capacities of the compound were measured by a precision automatic adiabatic calorimeter over the temperature range from T = 77-377 K. A polynomial equation of heat capacities as a function of the reduced temperature was fitted by a least square method. Based on the polynomial equation, the smoothed heat capacities and thermodynamic functions of the title compound relative to the standard reference temperature 298.15 K were calculated at intervals of 5 K. A thermochemical cycle was designed and the enthalpy change of the solid phase reaction of ethylenediamine dihydrochloride with zinc chloride was determined to be Δ r H m o =-(17.9±0.6)kJmol -1 by an isoperibol solution-reaction calorimeter. Finally, the standard molar enthalpy of formation of the title compound was derived to be Δ f H m o [(C 2 H 10 N 2 ) 2 (ZnCl 4 )Cl 2 ,s]=-(1514.4±2.7)kJmol -1 in accordance with Hess law.

(Bipyridine-κ2N,N′chlorido[N-(2-hydroxyethyl-N-isopropyldithiocarbamato-κ2S,S′]zinc(II

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Fatin Allia Mohamad

2012-07-01

Full Text Available The ZnII atom in the title compound, [Zn(C6H12NOS2Cl(C10H8N2], is coordinated by a chelating N-2-hydroxyethyl-N-isopropyldithiocarbamate ligand, a 2,2′-bipyridine ligand and a Cl atom. The resulting ClN2S2 donor set defines a distorted square-pyramidal coordination geometry. Helical supramolecular chains sustained by O—H...S hydrogen bonds and propagating along the b axis feature in the crystal packing. A three-dimensional architecture is stabilized by C—H...O, C—H...S and C—H...Cl interactions.

Ethyl 2-{3-[(2-chloro-1,3-thiazol-5-ylmethyl]-4-nitroimino-1,3,5-triazinan-1-yl}acetate

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Chuan-wen Sun

2010-06-01

Full Text Available In the title compound, C11H15ClN6O4S, which belongs to the neonicotinoid class of insecticidally active heterocyclic compounds, the six-membered triazine ring adopts an opened envolope conformation. The planar nitro imine group [dihedral angle between nitro and imine groups = 1.07 (7°] and the thiazole ring are oriented at a dihedral angle of 69.62 (8°. A classical intramolecular N—H...O hydrogen bond is found in the molecular structure. Moreover, one classical intermolecular N—H...N and four non-classical C—H...O and C—H...N hydrogen bonds are also present in the crystal structure. Besides intermolecular hydrogen bonds, the Cl atom forms an intermolecular short contact [3.020 (2 Å] with one of the nitro O atoms.

1-Chloro-3-(6-nitro-1H-indazol-1-ylpropan-2-ol

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Mohamed Mokhtar Mohamed Abdelahi

2017-05-01

Full Text Available In the title compound, C10H10ClN3O3, the side chain is oriented nearly perpendicular to the mean plane of the indazole ring system. In the crystal, complementary sets of O—H...N and C—H...O hydrogen bonds form chains of molecules stacked along the a-axis direction

Crystal structure, quantum mechanical investigation, IR and NMR spectroscopy of two new organic perchlorates: (C6H18N3)·(ClO4)3H2O (I) and (C9H11N2)·ClO4(II)

Science.gov (United States)

Bayar, I.; Khedhiri, L.; Soudani, S.; Lefebvre, F.; Ferretti, V.; Ben Nasr, C.

2018-06-01

The reaction of perchloric acid with 1-(2-aminoethyl)piperazine or 5,6-dimethyl-benzimidazole results in the formation of 1-(2-amonioethyl)piperazine-1,4-dium triperchlorate hydrate (C6H18N3)·(ClO4)3·H2O (I) or 5,6-dimethyl-benzylimidazolium perchlorate (C9H11N2)·ClO4(II). Both compounds were fully structurally characterized including single crystal X-ray diffraction analysis. Compound (I) crystallizes in the centrosymmetric triclinic space group P 1 bar with the lattice parameters a = 7.455 (2), b = 10.462 (2), c = 10.824 (2) Å, α = 80.832 (2), β = 88.243 (2), γ = 88.160 (2) °, Z = 2 and V = 832.77 (3) Å3. Compound (II) has been found to belong to the P21/c space group of the monoclinic system, with a = 7.590 (3), b = 9.266 (3), c = 16.503 (6) Å, β = 107.38 (2) °, V = 1107.69 (7) Å3 and Z = 4. The structures of (I) and (II) consist of slightly distorted [ClO4]- tetrahedra anions and 1-(2-amonioethyl)piperazine-1,4-dium trication (I) or 5,6-dimethyl-benzylimidazolium cations (II) and additionally a lattice water in (I). The crystal structures of (I) and (II) exhibit complex three-dimensional networks of H-bonds connecting all their components. In the atomic arrangement of (I), the ClO4- anions form corrugated chains, while in (II) the atomic arrangement exhibits wide pseudo-hexagonal channels of ClO4 tetrahedra including the organic entities. The lattice water serves as a link between pairs of cations and pairs of anions via several Osbnd H⋯O and N-H⋯O interactions in compound (I). The vibrational absorption bands were identified by infrared spectroscopy. These compounds were also investigated by solid-state 13C, 35Cl and 15N NMR spectroscopy. DFT calculations allowed the attribution of the IR and NMR bands. Intermolecular interactions were investigated by Hirshfeld surfaces. Electronic properties such as HOMO and LUMO energies were derived.

Single-molecule magnets: structure and properties of [Mn18O14(O2CMe)18(hep)4(hepH)2(H2O)2](ClO4)2 with spin S = 13.

Science.gov (United States)

Brechin, E K; Sañudo, E C; Wernsdorfer, W; Boskovic, C; Yoo, J; Hendrickson, D N; Yamaguchi, A; Ishimoto, H; Concolino, T E; Rheingold, A L; Christou, G

2005-02-07

The reaction of 2-(hydroxyethyl)pyridine (hepH) with a 2:1 molar mixture of [Mn3O(O2CMe)6(py)3]ClO4 and [Mn3O(O2CMe)6(py)3] in MeCN afforded the new mixed-valent (16Mn(III), 2Mn(II)), octadecanuclear complex [Mn18O14(O2CMe)18(hep)4(hepH)2(H2O)2](ClO4)2 (1) in 20% yield. Complex 1 crystallizes in the triclinic space group P. Direct current magnetic susceptibility studies in a 1.0 T field in the 5.0-300 K range, and variable-temperature variable-field dc magnetization studies in the 2.0-4.0 K and 2.0-5.0 T ranges were obtained on polycrystalline samples. Fitting of magnetization data established that complex 1 possesses a ground-state spin of S = 13 and D = -0.18 K. This was confirmed by the value of the in-phase ac magnetic susceptibility signal. Below 3 K, the complex exhibits a frequency-dependent drop in the in-phase signal, and a concomitant increase in the out-of-phase signal, consistent with slow magnetization relaxation on the ac time scale. This suggests the complex is a single-molecule magnet (SMM), and this was confirmed by hysteresis loops below 1 K in magnetization versus dc field sweeps on a single crystal. Alternating current and direct current magnetization data were combined to yield an Arrhenius plot from which was obtained the effective barrier (U(eff)) for magnetization reversal of 21.3 K. Below 0.2 K, the relaxation becomes temperature-independent, consistent with relaxation only by quantum tunneling of the magnetization (QTM) through the anisotropy barrier via the lowest-energy MS = +/-13 levels of the S = 13 spin manifold. Complex 1 is thus the SMM with the largest ground-state spin to display QTM.

2-Benzyl-6-chloro-1-(4-methylphenyl-1H-indole-3-carbonitrile

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Qiao Yan

2011-12-01

Full Text Available In the title compound, C23H17ClN2, the dihedral angle between the indole ring and the attached tolyl ring is 86.97 (8°. Weak C—H...N(nitrile hydrogen bonding, and C—H...π(aromatic and short Cl...π(aromatic [3.628 (1 Å] interactions consolidate the crystal packing.

Crystal structure of 4-(4-chlorophenyl-6-(morpholin-4-ylpyridazin-3(2H-one

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Abdullah Aydın

2015-08-01

Full Text Available In the title compound, C14H14ClN3O2, the morpholine ring adopts a chair conformation, with the exocyclic N—C bond in an equatorial orientation. The 1,6-dihydropyridazine ring is essentially planar, with a maximum deviation of 0.014 (1 Å, and forms a dihedral angle of 40.16 (7° with the plane of the benzene ring. In the crystal, pairs of centrosymmetrically related molecules are linked into dimers via N—H...O hydrogen bonds, forming R22(8 ring motifs. The dimers are connected via C—H...O and C—H...Cl hydrogen bonds, forming a three-dimensional network. Aromatic π–π stacking interactions [centroid–centroid distance = 3.6665 (9 Å] are also observed. Semi-empirical molecular orbital calculations were carried out using the AM1 method. The calculated dihedral angles between the pyridizine and benzene rings and between the pyridizine and morpholine (all atoms rings are 34.49 and 76.96°, respectively·The corresponding values obtained from the X-ray structure determination are 40.16 (7 and 12.97 (9°, respectively. The morpholine ring of the title compound in the calculated gas-phase seems to have a quite different orientation compared to that indicated by the X-ray structure determination.

1-[(6-Chloro-3-pyridylmethyl]-N-(4-ethoxyphenyl-3-phenyl-1H-pyrazole-5-carboxamide

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Zheng Tang

2009-04-01

Full Text Available In the title compound, C24H21ClN4O2, the pyrazole ring makes dihedral angles of 7.70 (11, 89.17 (11 and 40.68 (11° with the phenyl, pyridine and ethoxyphenyl rings, respectively. There are some intramolecular C—H...O and C—H...π bonds giving rigidity to the molecule, while weak intermolecular N—H...N and C—H...π hydrogen bonds link the molecules into a two-dimensional structure.

Syntheses and structures of three supramolecular complexes based on 2-(pyridine-2-yl)-1H-imidazole-4,5-dicarboxylic acid

Science.gov (United States)

Yu, Xiao-Yang; Zhang, Xiao; Liu, Zhi-Gang; Cui, Xiao-Bing; Xu, Jia-Ning; Luo, Yu-Hui

2017-11-01

Three new supramolecular compounds, [Cu(o-HPIDC)(bpy)(H2O)]·2H2O 1, [Cu(o-H2PIDC)(phen)Cl]·[Cu(phen)2Cl]·10H2O·Cl 2 and {[Cd(o-H2PIDC)(H2O)2Cl]·H2O}23 (o-H3PIDC = 2-(pyridine-2-yl)-1H-imidazole-4,5-dicarboxylic acid, bpy = 2,2'-bipyridine, phen = 1,10-phenanthroline), were hydrothermally synthesized and characterized. In compound 1, the adjacent two supramolecular layers are constructed from different types of helical chains with the same pitch. In compound 2, the adjacent 2D water-chloride layers, {[(H2O)10Cl]-}n, are pillared by [Cu(o-H2PIDC)(phen)Cl] units to form the overall 3D supramolecular network with 1D channels through Osbnd H⋯O hydrogen bond interactions. In compound 3, two Cd(II) are linked into a binuclear [Cd2(o-H2PIDC)2(H2O)4Cl2] with a ten-membered ring by two o-H2PIDC- ligands. The three compounds self-assemble into 3D supramolecular structures via hydrogen bond and π-π stacking interactions. The fluorescence properties of compound 3 was also investigated.

Crystal structure, thermochromic and magnetic properties of organic-inorganic hybrid compound: (C7H7N2S)2CuCl4

Science.gov (United States)

Vishwakarma, Ashok K.; Kumari, Reema; Ghalsasi, Prasanna S.; Arulsamy, Navamoney

2017-08-01

The synthesis, thermal analysis, crystal structure and magnetic properties of (2-aminobenzothiazolium)2CuCl4, organic-inorganic hybrid compound, have been described. The compound crystallizes in the monoclinic space group P21/c with two formula units in a unit cell of dimensions a = 6.9522(4) Å, b = 9.6979(4) Å, c = 13.9633(6) Å, β = 97.849(3)° and volume 930.83(8) Å3 at 150(2) K. The structure consists of isolated nearly square planer [CuC14]2- units, with somewhat longer than normal Cusbnd Cl bond lengths [Cusbnd Cl (average) = 2.2711 Å]. The magnetic measurements of (2-aminobenzothiazolium)2CuCl4 using SQUID magnetometer show paramagnetic nature of the compound. Thermal measurements (TG-DTA and DSC) on this compound showed reversible phase transition at 83 °C. This transition is accompanied by the reversible change in colour of the prismatic crystal from green to dark brown, thermochromic behaviour. Temperature dependent EPR measurements on powdered sample ascertain change in coordination sphere around Cu(II) with shift in g|| = 2.150 and g⊥ = 2.071 at room temperature, typical of square planar, to g|| = 2.201 and g⊥ = 2.182 at 170 °C, typical of distorted tetrahedral geometry.

Quadruple-layered perovskite (CuCl)Ca2NaNb4O13

International Nuclear Information System (INIS)

Kitada, A.; Tsujimoto, Y.; Yamamoto, T.; Kobayashi, Y.; Narumi, Y.; Kindo, K.; Aczel, A.A.; Luke, G.M.; Uemura, Y.J.; Kiuchi, Y.; Ueda, Y.; Yoshimura, K.; Ajiro, Y.; Kageyama, H.

2012-01-01

We will present the synthesis, structure and magnetic properties of a new quadruple-layered perovskite (CuCl)Ca 2 NaNb 4 O 13 . Through a topotactic ion-exchange reaction with CuCl 2 , the precursor RbCa 2 NaNb 4 O 13 presumably having an incoherent octahederal tliting changes into (CuCl)Ca 2 NaNb 4 O 13 with a 2a p ×2a p ×2c p superstructure (tetragonal; a=7.73232(5) Å, c=39.2156(4) Å). The well-defined superstructure for the ion-exchanged product should be stabilized by the inserted CuCl 4 O 2 octahedral layers that firmly connect with neighboring perovskite layers. Magnetic studies show the absence of long-range magnetic ordering down to 2 K despite strong in-plane interactions. Aleksandrov′s group theory and Rietveld refinement of synchrotron X-ray diffraction data suggest the structure to be of I4/mmm space group with in-phase tilting along the a and b axes, a two-tilt system (++0). - Graphical Abstract: We present a quadruple-layered copper oxyhalide (CuCl)Ca 2 NaNb 4 O 13 synthesized through a topotactic ion-exchange reaction of RbCa 2 NaNb 4 O 13 with CuCl 2 . The compound has a well-defined superstructure. Magnetic studies suggest the absence of magnetic order even at 2 K. Highlights: ► (CuCl)Ca 2 NaNb 4 O 13 was prepared by ion-exchange reaction of RbCa 2 NaNb 4 O 13 with CuCl 2 . ► Compound has a 2a p ×2a p ×2c p superstructure (tetragonal; a=7.73 Å, c=39.21 Å). ► Such a well-defined superstructure was not observed in the precursor compound. ► Aleksandrov′s theory and Rietveld study suggest a (++0) octahedral tilting (I4/mmm). ► Magnetic studies revealed the absence of magnetic order down to 2 K.

Poly[propane-1,3-diammonium [cuprate(II-bis(μ2-pyridine-2,3-dicarboxylato] trihydrate

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Shabnam Hooshmand

2008-02-01

Full Text Available The title polymeric compound {(C3H12N2[Cu(C7H3NO42]·3H2O}n or {(pnH2[Cu(py-2,3-dc2]·3H2O}n (pn is propane-1,3-diamine and py-2,3-dcH2 is pyridine-2,3-dicarboxylic acid, was synthesized by reaction of copper(II chloride dihydrate with a proton-transfer compound, propane-1,3-diammonium pyridine-2,3-dicarboxylate or (pnH2(py-2,3-dc, in aqueous solution. The anion is a six-coordinate complex (site symmetry overline{1}, with a distorted octahedral geometry around CuII, consisting of two bidentate pyridine-2,3-dicarboxylate groups and two O atoms of bridging ligands from (py-2,3-dc2− fragments, which are located in trans positions. The (pnH22+ cation is disordered over two sites by the center of inversion. Intermolecular hydrogen bonds, π–π [centroid–centroid distances of 3.539 (3 Å] and C—O...π stacking interactions [O...Cg = 3.240 (5 Å; Cg is the center of the pyridine ring], connect the various components into a supramolecular structure.

SYNTHESIS AND STRUCTURAL CHARACTERISTICS OF BIS(CITRATEGERMANATES(IV (Hbipy2[Ge(HCit2]•2H2O AND [CuCl(bipy2]2[Ge(HCit2]•8H2O

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Inna Seifullina

2016-12-01

Full Text Available The crystalline compounds (Hbipy2[Ge(HCit2]·2H2O (1 and CuCl(bipy2]2[Ge(HCit2]·8H2O (2 (where H4Cit is citric acid, bipy is 2,2ʹ-bipyridine were obtained for the fi rst time and their structures were determined by the single-crystal X-ray diffraction method. Compounds were characterized by IR spectroscopy, thermogravimetric (TGA and elemental analyses. Both compounds are formed with complex bis(citrategermanate anion and protonated 2,2’-bipyridine or [Cu(bipy2Cl]+ as cations in compounds 1 and 2, respectively.

Propane-1,3-diammonium bis[aquachlorido(4-hydroxypyridine-2,6-dicarboxylato-κ3O2,N,O6mercurate(II] tetrahydrate

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Hossein Aghabozorg

2008-08-01

Full Text Available The reaction of mercury(II chloride dihydrate, propane-1,3-diamine and 4-hydroxypyridine-2,6-dicarboxylic acid in a 1:1:1 molar ratio in aqueous solution, resulted in the formation of the title compound, (C3H12N2[Hg(C7H3NO5Cl(H2O]2·4H2O or (pnH2[Hg(hypydcCl(H2O]2·4H2O (where pn is propane-1,3-diamine and hypydcH2 is 4-hydroxypyridine-2,6-dicarboxylic acid. The metal atom is coordinated by one chloride group, one water molecule cis to the chloride ligand and one (hypydc2− ligand. The coordinated water molecule is almost perpendicular to the plane of the aromatic ring of (hypydc2−. The geometry of the resulting HgClNO3 coordination can be described as distorted square-pyramidal. This structure also contains propane-1,3-diammonium (site symmetry 2 as a counter-ion and four uncoordinated water molecules. There is a wide range of non-covalent interactions consisting of hydrogen bonding [of the types O—H...O, N—H...O and C—H...O, with D...A ranging from 2.548 (5 to 3.393 (6 Å] and ion pairing.

4-Chloroselanyl-3,5-diethyl-1H-pyrazol-2-ium chloride

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Maksym Seredyuk

2011-11-01

Full Text Available In the cation of the title compound, C7H12ClN2Se+·Cl−, the ethylene groups and the Se–Cl fragment adopt a cis configuration with a C—Se—Cl angle of 96.09 (6°. In the crystal, intermolecular N—H...Cl hydrogen bonds link two cations and two chlorine anions into centrosymmetric clusters. π–π interactions between the pyrazole rings [centroid–centroid distance of 3.530 (2 Å] link these clusters into columns along [001] with short intermolecular Se...Cl− contacts of 2.995 (1 Å.

Crystal structure of chlorido{[3-(eta(5)-cyclopenta-dienyl)-2,2,3-trimethyl-1-phenylbutylidene]azanido-kappa N}[eta(2)(N,O)-N,N-dimethylhydroxyl-aminato]titanium(IV), C20H27ClN2OTi

Czech Academy of Sciences Publication Activity Database

Večeřa, M.; Gyepes, R.; Lamač, Martin

2017-01-01

Roč. 232, č. 3 (2017), s. 457-459 ISSN 1433-7266 R&D Projects: GA ČR(CZ) GA14-08531S Institutional support: RVO:61388955 Keywords : crystal structure * C20H27ClN2OTi * physical chemistry Subject RIV: CA - Inorganic Chemistry OBOR OECD: Inorganic and nuclear chemistry Impact factor: 0.152, year: 2016

N-(4-Chlorophenyl-2-(hydroxyiminoacetamide

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Jie Sun

2009-09-01

Full Text Available The title compound, C8H7ClN2O2, is an intermediate in the synthesis of 5-chloroisatin, which can be further transformed to 5-chloro-2-indolinone via a Wolff–Kishne reduction. The C2N acetamide plane forms a dihedral angle of 6.3 (3° with the benzene ring. An intramolecular C—H...O interaction results in the formation of a six-membered ring. In the crystal, intermolecular N—H...O, N—H...N and O—H...O hydrogen bonds link the molecules into multimers, forming sheets.

Determination of Isotopic Abundance of 2H, 13C, 18O, and 37Cl in Biofield Energy Treated Dichlorophenol Isomers

OpenAIRE

Branton, Alice; Trivedi, Dahryn; Nayak, Gopal; Trivedi, Mahendra; Saikia, Gunin; Jana, Snehasis

2016-01-01

2,4-Dichlorophenol (2,4-DCP) and 2,6-dichlorophenol (2,6-DCP) are two isomers of dichlorophenols, have been used as preservative agents for wood, paints, vegetable fibers and as intermediates in the production of pharmaceuticals and dyes. The aim of the study was to evaluate the impact of biofield energy treatment on the isotopic abundance ratios of 2H/1H or 13C/12C, and 18O/16O or 37Cl/35Cl, in dichlorophenol isomers using gas chromatography-mass spectrometry (GC-MS). The 2,4-DCP and 2,6-DCP...

Study of ZrO2-H2SO4-(NH4)2SO4(NH4Cl)-H2O systems

International Nuclear Information System (INIS)

Motov, D.L.; Sozinova, Yu.P.; Rys'kina, M.P.

1988-01-01

Regions of formation, composition and solubility of ammonium sulfatozirconates (ASZ) in ZrO 2 -H 2 SO 4 -(NH 4 ) 2 SO 4 (NH 4 Cl)-H 2 O systems at 25 and 75 deg C are studied by the isothermal method. Five ASZ: (NH 4 ) 2 Zr(OH) 2 (SO 4 ) 2 , NH 4 ZrOH(SO 4 ) 2 xH 2 O, NH 4 ZrO 0.5 (OH) 2 SO 4 x1.5H 2 O, (NH 4 ) 2 Zr(SO 4 ) 3 x2H 2 O, (NH 4 ) 4 Zr(SO 4 ) 4 x4H 2 O are detected, their properties are investigated. Main sulfates are new compounds never described ealier

N-(4-Chloro-2-nitrophenylmethanesulfonamide

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Muhammad Nadeem Arshad

2008-10-01

Full Text Available The title compound, C7H7ClN2O4S, is of interest as a precursor to biologically active substituted quinolines. Its structure resembles those of the previously reported N-phenylmethane sulfonamide and its 4-nitro, 4-fluoro and 4-bromo derivatives, with slightly different geometric parameters. An intramolecular N—H...O hydrogen bond gives rise to a six-membered ring. Intermolecular C—H...O contacts stabilize the crystal packing.

[(Z-1-({3-[(3-Aminopropyl(2-nitrobenzylamino]propyl}iminomethylnaphthalen-2-olato]copper(II perchlorate

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Reza Azadbakht

2011-12-01

Full Text Available In the title compound, [Cu(C24H27N4O3]ClO4, the CuII atom has a distorted square-planar coordination geometry and is surrounded by an N3O donor set composed of a secondary amine N, a primary amine H, an imino N and a naphthalen-2-olate O atom. An intramolecular N—H...O hydrogen bond occurs. In the crystal, molecules are held together by intermolecular N—H...O hydrogen bonds, leading to the formation of a three-dimensional network.

N-(2-Chlorophenyl-2-({5-[4-(methylsulfanylbenzyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanylacetamide

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Hoong-Kun Fun

2011-08-01

Full Text Available In the title molecule, C24H21ClN4OS2, the central 1,2,4-triazole ring forms dihedral angles of 89.05 (9, 86.66 (9 and 82.70 (10° with the chloro-substituted benzene ring, the methylsulfanyl-substituted benzene ring and the phenyl ring, respectively. In the crystal, molecules are linked into sheets parallel to (100 by intermolecular N—H...N and weak C—H...O hydrogen bonds.

Study of NaBH4 reaction with RhCl3·4H2O and H2PtCl6·6H2O in dimethylformamide

International Nuclear Information System (INIS)

Khain, V.S.; Val'kova, V.P.

1988-01-01

Data on study of NaBH 4 reactions with RhCl 3 x4H 2 O and H 2 PtCl 6 x6H 2 O in dimethylformamide, which is a good solvent of both complex hydride and compounds of platinum metals are presented. Rhodium (3) and platinum (4) reduction by sodium tetrahydridoborate in dimethylformamide proceeds quantitatively up to element state. Depositions of powder-like rhodium and platinum or their sols stable up to 8 months are formed depending on the ratio of concentrations of the reacting substances. Stoichiometry of redox-reactions is established based on spectrophotometric, gasovolumetric measurements,

Magnetism of CuCl{sub 2}·2D{sub 2}O and CuCl{sub 2}·2H{sub 2}O, and of CuBr{sub 2}·6H{sub 2}O

Energy Technology Data Exchange (ETDEWEB)

DeFotis, G.C., E-mail: gxdefo@wm.edu [Department of Chemistry, College of William and Mary, Williamsburg, VA 23187 (United States); Hampton, A.S.; Van Dongen, M.J.; Komatsu, C.H.; Benday, N.S.; Davis, C.M. [Department of Chemistry, College of William and Mary, Williamsburg, VA 23187 (United States); Hays, K.; Wagner, M.J. [Department of Chemistry, George Washington University, Washington, D.C. 20052 (United States)

2017-07-15

Highlights: • CuCl{sub 2}·2D{sub 2}O is examined magnetically and compared with CuCl{sub 2}·2H{sub 2}O. • Slightly lower magnetic characteristic temperatures occur for deuterated dihydrate. • The new compound CuBr{sub 2}·6H{sub 2}O is examined magnetically. • Unexpected relationships appears between magnetic behaviors of CuBr{sub 2}·6H{sub 2}O and CuBr{sub 2}. • Two alternative monoclinic unit cells can account for diffraction data on CuBr{sub 2}·6H{sub 2}O. - Abstract: The magnetic properties of little examined CuCl{sub 2}·2D{sub 2}O are studied and compared with those of CuCl{sub 2}·2H{sub 2}O. New CuBr{sub 2}·6H{sub 2}O is also examined. Susceptibility maxima appear for chlorides at 5.35 and 5.50 K, in the above order, with estimated antiferromagnetic ordering at 4.15 and 4.25 K. Curie-Weiss fits yield g of 2.210 and 2.205, and Weiss θ of −6.0 and −4.7 K, respectively, in χ{sub M} = C/(T − θ). One-dimensional Heisenberg model fits to susceptibilities, including interchain exchange in a mean-field approximation, are performed. Interchain exchange is significant but much weaker than intrachain. The bromide hexahydrate strongly differs magnetically from any chloride hydrate, but exhibits notable similarities and differences compared to previously studied CuBr{sub 2}. A broad susceptibility maximum occurs near 218 K, only 4% lower than for CuBr{sub 2}, but with almost twice the magnitude. Powder X-ray diffraction data for CuBr{sub 2}·6H{sub 2}O may be best accounted for by a monoclinic unit cell that is metrically orthorhombic. The volume per formula unit is consistent with trends in metal ionic radii. However, an alternative monoclinic cell with 5% smaller volume more readily rationalizes the magnetism.

Bis[2-(cyclopentyliminomethyl-5-methoxyphenolato]copper(II

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Xiao-Hui Ji

2010-08-01

Full Text Available The title compound, [Cu(C13H16NO22], is a mononuclear copper(II complex derived from the Schiff base ligand 2-(cyclopentyliminomethyl-5-methoxyphenol and copper acetate. The CuII atom is four-coordinated by the phenolate O atoms and imine N atoms from two Schiff base ligands, in a highly distorted square-planar geometry. The O- and N-donor atoms are mutually trans and the dihedral angle between the two benzene rings is 55.8 (3°.

Synthesis, crystal structure and properties of [Co(L2](ClO42 (L=1,3-bis(1H-benzimidazol-2-yl-2-oxapropane

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Tavman Aydin

2015-01-01

Full Text Available The reaction of 1,3-bis(1H-benzimidazol-2-yl-2-oxapropane (L with Co(ClO42•6H2O in absolute ethanol produces di[1,3-bis(1H-benzimidazol-2-yl-2-oxapropane-k2N,N’]cobalt(IIdiperchlorate chelate complex ([Co(L2](ClO42, 1. The complex 1 was characterized by elemental analysis, magnetic moment, molar conductivity, thermogravimetric analysis, FT-IR, UV-visible, mass spectrometry, and its solid state structure was determined by single crystal X-ray diffraction. According to the thermogravimetric analysis data, there is no any water coordinated or uncoordinated in 1 as well as elemental analysis. The complex 1 has 1:2 M:L ionic characteristic according to the molar conductivity. In the complex, the distances between the cobalt and the ethereal oxygen atoms (Co1-O2: 2.805(3; Co2-O1: 2.752(2 Å show the semi-coordination bonding and the Co(II ion is six-coordinated with a N4O2 ligand set, resulting in a distorted octahedron.

(2-Methyl-4-oxo-4H-pyran-3-olato-κ2O3,O4bis(triphenylphosphane-κPcopper(I–triphenylphosphane–methanol (1/1/1

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Fabian M. A. Muller

2011-05-01

Full Text Available In the title compound, [Cu(C6H5O3(C18H15P2]·C18H15P·CH3OH, the pyran-4-one ring is appromimately planar (r.m.s deviation = 0.0138 Å, with the CuI atom 0.451 (5 Å out of the plane. The CuI atom has a distorted tetrahedral coordination. The O—Cu—O angle is 80.07 (8° and the P—Cu—P angle is 123.49 (3°. The crystal packing is stablized by intramolecular C—H...O interactions and intermolecular C—H...O and O—H...O interactions.

Aquabis(3,5-dimethyl-1H-pyrazole-κN(oxalato-κ2O,O′copper(II

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Andrii I. Buvailo

2008-01-01

Full Text Available In the title compound, [Cu(C2O4(C5H8N22(H2O], the CuII atom is coordinated in a slightly distorted square-pyramidal geometry by two N atoms belonging to the two 3,5-dimethyl-1H-pyrazole ligands, two O atoms of the oxalate anion providing an O,O′-chelating coordination mode, and an O atom of the water molecule occupying the apical position. The crystal packing shows a well defined layer structure. Intra-layer connections are realised through a system of hydrogen bonds while the nature of the inter-layer interactions is completely hydrophobic, including no hydrogen-bonding interactions.

1-[5-(2-Chlorophenyl-3-(4-methylphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one

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Farook Adam

2016-01-01

Full Text Available The title compound, C18H17ClN2O, crystallized with two independent molecules (the S and R enantiomers in the asymmetric unit. The molecules are V-shaped with the two aromatic rings inclined to one another by 78.78 (11 and 81.23 (11°. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming chains along the c-axis direction. The chains are linked via C—H...π interactions, forming a three-dimensional framework. The crystal structure was refined as a two-component twin.

2,2,6-Trimethyl-5-[2-(4-methylphenylethynyl]-4H-1,3-dioxin-4-one

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Ignez Caracelli

2009-11-01

Full Text Available The 1,3-dioxin-4-one ring in the title compound, C16H16O3, is in a half-boat conformation with the quaternary O—C(CH32—O atom lying 0.546 (1 Å out of the plane defined by the remaining five atoms. The crystal structure is consolidated by C—H...O contacts that lead to supramolecular layers.

Insulators containing CuCl4X22- (X=H2O, NH3) units: Origin of the orthorhombic distortion observed only for CuCl4(H2O)22-

DEFF Research Database (Denmark)

García-Fernández, P.; García Lastra, Juan Maria; Trueba, A.

2012-01-01

The origin of the difference in structure between compounds containing CuCl4X22- (X=H2O, NH3) units is analyzed by means of first-principles calculations. While NH3-containing compounds display tetragonal symmetry, H2O-containing ones display an orthorhombic distortion at low temperature where...... the equatorial Cl- ions are no longer equivalent. Our simulations of optical and vibrational transitions show good agreement with all available experimental optical absorption and Raman data. As a salient feature, the value of the force constant for the B1g mode, K(B1g), driving the orthorhombic distortion......CuCl4(H2O)2 has a local origin....

Crystal structure of chlorido(2-{1-[2-(4-chlorophenylhydrazin-1-ylidene-κN]ethyl}pyridine-κN(η5-pentamethylcyclopentadienylrhodium(III chloride

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Neelakandan Devika

2015-03-01

Full Text Available The cation of the title compound, [Rh(η5-C5Me5Cl(C13H12ClN3]Cl, adopts a typical piano-stool geometry. The complex is chiral at the metal and crystallizes as a racemate. Upon coordination, the hydrazinylidenepyridine ligand is non-planar, an angle of 54.42 (7° being observed between the pyridine ring and the aromatic ring of the [2-(4-chlorophenylhydrazin-1-ylidene]ethyl group. In the crystal, a weak interionic N—H...Cl hydrogen bond is observed.

6-Chloro-N′-(2-hydroxy-1-naphthylmethylenenicotinohydrazide

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Feng Zhi

2008-01-01

Full Text Available The title compound, C17H12ClN3O2, was synthesized by the Schiff base condensation reaction of 2-hydroxy-1-naphthaldehyde with 6-chloronicotinic acid hydrazide in a methanol solution. The molecule displays a trans configuration with respect to the C=N and C—N bonds. The dihedral angle between the naphthyl ring system and the pyridine ring is 7.6 (4°. There is an intramolecular O—H...N hydrogen bond. The crystal structure is stabilized by intermolecular N—H...O and C—H...O hydrogen bonds, forming chains running along the b axis.

3-[2-(5H-Indolo[2,3-b]quinoxalin-5-ylethyl]-1,3-oxazolidin-2-one

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Abdussalam Alsubari

2010-09-01

Full Text Available The title compound, C19H16N4O2, has an almost planar fused N-heterocyclic system (r.m.s. deviation = 0.031 Å and an almost planar five-membered 1,3-oxazolidine ring (r.m.s. deviation = 0.015 Å at the ends of an ethylene chain [N—C—C—N torsion angle = −65.6 (2°]. The ring systems are inclined at 38.1 (1° to one another.

2-Chloro-N-(4-sulfamoylphenylacetamide

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Mehmet Akkurt

2010-07-01

Full Text Available In the title compound, C8H9ClN2O3S, the benzene ring makes a dihedral angle of 4.1 (9° with the amido –NHCO– plane including the major occupancy component of the carbonyl O atom [19 (4° for the minor component]. An intramolecular C—H...O interaction occurs. The O atom of the carbonyl group is disordered over two positions with site-occupancy factors of 0.67 (11 and 0.33 (11. Intermolecular N—H...O hydrogen bonds help to stabilize the crystal structure.

Crystal structure of 4-aminopyridinium 5-(5-chloro-2,4-dinitrophenyl-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate hemihydrate

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Manickkam Vaduganathan

2014-10-01

Full Text Available The title molecular salt, C5H7N2+·C12H8ClN4O7−·0.5H2O, crystallizes as a hemihydrate. The two rings in the barbiturate anion are not coplanar but make a dihedral angle of 43.17 (16°. The two nitro groups deviate from the ring to which they are attached; the nitro group ortho with respect to the ring junction is more deviated [39.3 (4°] than that in the para position [4.2 (5°], probably to overcome steric hindrance. As a result of this, the latter nitro group is more involved in delocalizing the negative charge of the anion than the former nitro group. In the crystal, the cations and anions are linked via N—H...O hydrogen bonds forming zigzag chains along [10-1]. The chains are linked by O—H...O and C—H...O hydrogen bonds, forming slabs lying parallel to (10-1. Further C—H...O hydrogen bonds link the slabs, forming a three-dimensional structure.

Experimental studies on cycling stable characteristics of inorganic phase change material CaCl2·6H2O-MgCl2·6H2O modified with SrCl2·6H2O and CMC

Science.gov (United States)

He, Meizhi; Yang, Luwei; Zhang, Zhentao

2018-01-01

By means of mass ratio method, binary eutectic hydrated salts inorganic phase change thermal energy storage system CaCl2·6H2O-20wt% MgCl2·6H2O was prepared, and through adding nucleating agent 1wt% SrCl2·6H2O and thickening agent 0.5wt% carboxy methyl cellulose (CMC), inoganic phase change material (PCM) modified was obtained. With recording cooling-melting curves simultaneously, this PCM was frozen and melted for 100 cycles under programmable temperature control. After per 10 cycles, the PCM was charaterized by differential scanning calorimeter (DSC), X-ray diffraction (XRD) and density meter, then analysing variation characteristics of phase change temperature, supercooling degree, superheat degree, latent heat, crystal structure and density with the increase of cycle index. The results showed that the average values of average phase change temperature for cooling and heating process were 25.70°C and 27.39°C respectively with small changes. The average values of average supercooling and superheat degree were 0.59°C and 0.49°C respectively, and the maximum value was 1.10°C. The average value and standard deviation of latent heat of fusion were 120.62 J/g and 1.90 J/g respectively. Non-molten white solid sediments resulted from phase separation were tachyhydrite (CaMg2Cl6·12H2O), which was characterized by XRD. Measuring density of the PCM after per 10 cycles, and the results suggested that the total mass of tachyhydrite was limited. In summary, such modified inoganic PCM CaCl2·6H2O-20wt% MgCl2·6H2O-1wt% SrCl2·6H2O-0.5wt% CMC could stay excellent circulation stability within 100 cycles, and providing reference value in practical use.

4-Chloro­selanyl-3,5-diethyl-1H-pyrazol-2-ium chloride

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Seredyuk, Maksym; Znovjyak, Kateryna O.; Sliva, Tetyana Yu.; Haukka, Matti; Fritsky, Igor O.

2011-01-01

In the cation of the title compound, C7H12ClN2Se+·Cl−, the ethyl­ene groups and the Se–Cl fragment adopt a cis configuration with a C—Se—Cl angle of 96.09 (6)°. In the crystal, inter­molecular N—H⋯Cl hydrogen bonds link two cations and two chlorine anions into centrosymmetric clusters. π–π inter­actions between the pyrazole rings [centroid–centroid distance of 3.530 (2) Å] link these clusters into columns along [001] with short inter­molecular Se⋯Cl− contacts of 2.995 (1) Å. PMID:22220089

Bis[2-(2-aminoethyl-1H-benzimidazole-κ2N2,N3](nitrato-κ2O,O′cobalt(II chloride trihydrate

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Jing Zhao

2012-06-01

Full Text Available In the title compound, [Co(NO3(C9H11N32]Cl·3H2O, the CoII atom is coordinated by four N atoms from two chelating 2-(2-aminoethyl-1H-benzimidazole ligands and two O atoms from one nitrate anion in a distorted octahedral coordination environment. In the crystal, N—H...Cl, N—H...O, O—H...Cl and O—H...O hydrogen bonds link the complex cations, chloride anions and solvent water molecules into a three-dimensional network. π–π interactions between the imidazole and benzene rings and between the benzene rings are observed [centroid–centroid distances = 3.903 (3, 3.720 (3, 3.774 (3 and 3.926 (3 Å].

4-({[6-(4-Chlorobenzyl-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetyl-3-phenylsydnone

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Hoong-Kun Fun

2011-04-01

Full Text Available In the title syndone (1,2,3-oxadiazol-3-ylium-5-olate compound, C21H16ClN5O4S, the dihedral angle between the benzene and oxadiazole rings is 55.62 (11° and that between the triazine and the chloro-substituted phenyl rings is 82.45 (9°. There is an intramolecular C—H...S hydrogen bond, which generates an S(5 ring motif. In the crystal, inversion dimers linked by pairs of C—H...O hydrogen bonds generate R22(20 loops. The dimers are connected by C—H...N and C—H...O hydrogen bonds.

Relative substituent orientation in the structure of cis-3-chloro-1,3-dimethyl-N-(4-nitrophenyl-2-oxocyclopentane-1-carboxamide

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Matthias Zeller

2014-09-01

Full Text Available The structure of the title compound, C14H15ClN2O4, prepared by reaction of a methacryloyl dimer with nitroaniline, was determined to establish the relative substituent orientation on the cyclopentanone ring. In agreement with an earlier proposed reaction mechanism, the amide group and the methyl group adjacent to the chloro substituent adopt equatorial positions and relative cis orientation, whereas the Cl substituent itself and the methyl group adjacent to the amide have axial orientations relative to the mean plane of the five-membered ring. The conformation of the molecule is stabilized by one classical N—H...O (2.18 Å and one non-classical C—H...O (2.23 Å hydrogen bond, each possessing an S(6 graph-set motif. The crystal packing is defined by several non-classical intramolecular hydrogen bonds, as well as by partial stacking of the aromatic rings.

Reactions of POxCly- ions with O2(a 1[Delta]g), H2O, and Cl2 at 298 K

Science.gov (United States)

Midey, Anthony J.; Dotan, Itzhak; Viggiano, A. A.

2008-06-01

The rate constants and product branching ratios for the reactions of phosphorus oxychloride anions, POxCly- for x = 1-2 and y = 1-3, with O2(a 1[Delta]g), Cl2, and H2O have been measured in a selected ion flow tube (SIFT) at 298 K. A mixture of O2(a 1[Delta]g) in O2 has been produced using a recently designed chemical singlet oxygen generator (sparger) with an emission detection scheme adopted previously in our laboratory. The experiments continue a series of investigations into the oxidation reactions of POxCly- ions, searching for pathways to the terminal PO2- and PO3- ions observed in combustion chemistry with POCl3 present. None of the POxCly- ions react with H2O or O2(a 1[Delta]g). The O2(a 1[Delta]g) rate constants have a limit of <1 × 10-11 cm3 s-1, except for PO2Cl- where a limit of <5 × 10-11 cm3 s-1 has been determined. The H2O rate constants have limits of <1 × 10-11 cm3 s-1. All of the POxCly- ions react with Cl2, excluding PO3- and PO2Cl2-. Depending on the reactant ion, Cl-, Cl2- or PO2Cl2- product ions form.

(E-2-(4-Chlorophenoxy-N′-(pyridin-4-ylmethylideneacetohydrazide

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Xiao-jin Rao

2013-01-01

Full Text Available In the title compound, C14H12ClN3O2, the acylhydrazone base [C(=O—N—N=C] is essentially planar, with an r.m.s. deviation of 0.0095 Å, and makes a dihedral angle of 12.52 (10°with the pyridine ring. In the crystal, molecules are linked via pairs of N—H...O hydrogen bonds, forming inversion dimers with an R22(8 graph-set motif. The dimers are linked via C—H...π interactions forming chains along [101].

Investigation of dehydration reaction of BaCl2.2H2O and SrCl2.6H2O by thermal analysis under pressure

International Nuclear Information System (INIS)

Homma, Tsuneyuki; Yamada, Tetsuo

1978-01-01

The dehydration reactions of BaCl 2 .2H 2 O and SrCl 2 .6H 2 O were investigated by the techniques of thermal analysis, i.e. thermogravimetry (TG and DTG) and differential thermal analysis (DTA) under pressures of 1, 4, 10 and 40 atm. For BaCl 2 .2H 2 O, the DTA curves showed two peaks at 1 atm and three or four peaks at pressures above 4 atm, and the TG curves showed two steps over the range of 1 -- 10 atm and 3 steps at 40 atm. For SrCl 2 .6H 2 O, the DTA curves showed five peaks at respective pressure, and the TG curves showed three steps at 1 atm and two steps at pressures above 4 atm. As a common effect of pressure to the dehydration of these two salts, DTG peaks and some of DTA peaks shifted to higher temperatures with a increase in pressure, but a few peaks remained unshifted on DTA curves in spite of increasing pressure. The peaks which corresponded to these unshifted peaks on DTA curves were not observed on DTG curves. The unshifted peaks on DTA curves were attributed to the endothermic reaction accompanied by the dissociation of coordination water. The DTA and TG curves suggested that both salts formed the intermediate state between anhydrous and monohydrate states. (auth.)

Aqua[bis(2-ethyl-5-methyl-1H-imidazol-4-yl-κN3methane]oxalatocopper(II dihydrate

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Yang-Hui Luo

2011-02-01

Full Text Available In the title compound, [Cu(C2O4(C13H20N4(H2O]·2H2O, the CuII atom exhibits a distorted square-pyramidal geometry with the two N atoms of the imidazole ligand and the two O atoms of the oxalate ligand forming the basal plane, while the O atom of the coordinated water molecule is in an apical position. The CuII atom is shifted 0.232 (2 Å out of the basal plane toward the water molecule. The asymmetric unit is completed by two solvent water molecules. These water molecules participate in the formation of an intricate three-dimensionnal network of hydrogen bonds involving the coordinated water molecule and the NH groups.

Tris(2,2′-bipyridine-κ2N,N′cobalt(III bis[bis(pyridine-2,6-dicarboxylato-κ3O2,N,O6cobaltate(III] perchlorate dimethylformamide hemisolvate 1.3-hydrate

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Irina A. Golenya

2012-10-01

Full Text Available In the title compound, [Co(C10H8N23][Co(C7H3NO42]2(ClO4·0.5C3H7NO·1.3H2O, the CoIII atom in the complex cation is pseudooctahedrally coordinated by six N atoms of three chelating bipyridine ligands. The CoIII atom in the complex anion is coordinated by two pyridine N atoms and four carboxylate O atoms of two doubly deprotonated pyridine-2,6-dicarboxylate ligands in a distorted octahedral geometry. One dimethylformamide solvent molecule and two water molecules are half-occupied and one water molecule is 0.3-occupied. O—H...O hydrogen bonds link the water molecules, the perchlorate anions and the complex anions. π–π interactions between the pyridine rings of the complex anions are also observed [centroid–centroid distance = 3.804 (3 Å].

3-[(R-3,3-Dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxy-1H-isochromen-1-one

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Yong-Cheng Lin

2008-09-01

Full Text Available The title compound, C13H12Cl2O5, is an isocoumarin compound which has been isolated from the ethyl acetate extract of the fermentation broth of actinomycete Streptomyces sp. (V4 from the South China Sea. There are intra- and intermolecular hydrogen bonds and halogen bonds [Cl...Cl = 3.434 (2 Å; C—Cl...Cl = 121.6°]. The intermolecular O—H...O hydrogen bonds link molecules into chains along the b axis.

(Solid + liquid) phase equilibria of (Ca(H2PO2)2 + CaCl2 + H2O) and (Ca(H2PO2)2 + NaH2PO2 + H2O) ternary systems at T = 323.15 K

International Nuclear Information System (INIS)

Cao, Hong-yu; Zhou, Huan; Bai, Xiao-qin; Ma, Ruo-xin; Tan, Li-na; Wang, Jun-min

2016-01-01

Graphical abstract: Solubility diagram of the (Ca(H 2 PO 2 ) 2 + NaH 2 PO 2 + H 2 O) system at T = (323.15 and 298.15) K. - Highlights: • Phase diagrams of Ca 2+ -H 2 PO 2 − -Cl − -H 2 O, Ca 2+ -Na + -H 2 PO 2 − -H 2 O at 323.15 K were obtained. • Incompatible double salt of NaCa(H 2 PO 2 ) 3 in Ca 2+ -Na + -H 2 PO 2 − -H 2 O system was determined. • Density diagram of the corresponding liquid were simultaneously measured. - Abstract: Calcium hypophosphite has been widely used as an anti-corrosive agent, flame retardant, fertilizer, assistant for Ni electroless plating, and animal nutritional supplement. High purity calcium hypophosphite can be synthesized via the replacement reaction of sodium hypophosphite and calcium chloride. In this work, the (solid + liquid) phase equilibria of (Ca(H 2 PO 2 ) 2 + CaCl 2 + H 2 O) and (Ca(H 2 PO 2 ) 2 + NaH 2 PO 2 + H 2 O) ternary systems at T = 323.15 K were studied experimentally via the classical isothermal solubility equilibrium method, and the phase diagrams for these two systems were obtained. It was found that two solid salts of CaCl 2 ·2H 2 O and Ca(H 2 PO 2 ) 2 exist in the (Ca(H 2 PO 2 ) 2 + CaCl 2 + H 2 O) system, and three salts of Ca(H 2 PO 2 ) 2 , NaH 2 PO 2 ·H 2 O and one incompatible double salt, NaCa(H 2 PO 2 ) 3 occur in the (Ca(H 2 PO 2 ) 2 + NaH 2 PO 2 + H 2 O) system.

(Acetato-κO{2-[(2-aminoethyl-κNdisulfanyl]ethanaminium}dichloridozinc(II

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Naoto Kuwamura

2016-01-01

Full Text Available In the title compound, [Zn(C4H13N2S2(CH3COOCl2], the ZnII ion is in a tetrahedral coordination geometry, coordinated by one acetate, two chloride and one 2-[(2-aminoethyldisulfanyl]ethanaminium ligand, with a Zn—O distance of 1.977 (3 Å, a Zn—N distance of 2.015 (3 Å and Zn—Cl distances of 2.2673 (18 and 2.2688 (15 Å. In the crystal, molecules are self-assembled by N—H...Cl hydrogen bonds, leading to a one-dimensional chain structure. The chains interact with each other through N—H...O, N—H...S, C—H...Cl and C—H...S hydrogen bonding, completing a three-dimensional hydrogen-bonding network structure.

(μ-3-Acetyl-5-carboxylato-4-methylpyrazolido-1:2κ4N2,O3:N1,O5-μ-chlorido-tetrapyridine-1κ2N,2κ2N-chlorido-1κCl-dicopper(II propan-2-ol solvate

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Sergey Malinkin

2009-10-01

Full Text Available The title compound, [Cu2(C7H6N2O3Cl2(C5H5N4]·C3H8O, is a binuclear pyrazolate complex, in which the two CuII atoms have different coordination numbers and are connected by a bridging Cl atom. One CuII atom has a distorted square-pyramidal coordination environment formed by two pyridine N atoms, one bridging Cl atom and an N,O-chelating pyrazolate ligand. The other CuII atom adopts an octahedral geometry defined by two pyridine N atoms at the axial positions, two Cl atoms and the coordinated pyrazolate ligand in the equatorial plane. An O—H...O hydrogen bond connects the complex molecules and propan-2-ol solvent molecules into pairs. These pairs form columns along the a axis.

1,3-Dibenzyl-2-(2-chlorophenyl-4-methylimidazolidine

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Augusto Rivera

2012-12-01

Full Text Available In the title compound, C24H25ClN2, the methine, methylene and methyl C atoms of the methyl-substituted imidazolidine ring are disordered over two sets of sites with a refined occupancy ratio of 0.834 (4:0.166 (4. Each disordered ring assumes an envelope conformation with an N atom as the flap. The pendant benzyl rings are oriented equatorially with respect to the imidazolidine ring. The chlorophenyl ring is inclined to the mean plane of the four planar atoms of the major component of the imidazolidine ring by 76.27 (12°. The dihedral angles between the chlorophenyl ring and the two benzyl rings are 55.31 (9 and 57.50 (8°; the dihedral angle between these latter rings is 71.59 (9°. In the crystal, molecules are linked by C—H...Cl interactions and a number of weak C—H...π interactions, involving all three aromatic rings, forming a three-dimensional structure.

X-ray attenuation coefficient measurements for photon energies 4.508-13.375 keV in Cu, Cr and their compounds and the validity of the mixture rule

International Nuclear Information System (INIS)

Turgut, Ue.; Simsek, Oe.; Bueyuekkasap, E.; Ertugrul, M.

2004-01-01

To investigate the validity of the mixture rule which is used to compute the mass attenuation coefficients in compounds, the total mass attenuation coefficients for Cu, Cr elements and Cu 2 O, CuC 2 O 4 , CuCl 2 ·2H 2 O, Cu(C 2 H 3 O 2 ) 2 ·H 2 O, Cr 2 O 3 , Cr(NO 3 ) 3 , Cr 2 (SO 4 ) 3 ·H 2 O, Cr 3 (CH 3 CO 7 )(OH) 2 compounds were measured at photon energies between 4.508 and 13.375 keV by using the secondary excitation method. Ti, Mn, Fe, Ni, Zn, Ge, As, Rb elements were used as secondary exciters. 59.5 keV gamma rays emitted from an 241 Am annular source were used to excite the secondary exciters and Kα (K-L 3 , L 2 ) rays emitted from the secondary exciter were counted by a Si(Li) detector with a resolution of 160 eV at 5.9 keV. Our measurements indicate that the mixture rule is not a suitable method for the computation of mass attenuation coefficients of compounds especially at an energy that is near the absorption edge. Obtained values were compared with theoretical values

[2-(Dimethylaminoethanol-κ2N,O][2-(dimethylaminoethanolato-κ2N,O]iodidocopper(II

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Elena A. Buvaylo

2012-04-01

Full Text Available The title compound, [Cu(C4H10NOI(C4H11NO], was obtained unintentionally as the product of an attempted synthesis of a Cu/Zn mixed-metal complex using zerovalent copper, zinc(II oxide and ammonium iodide in pure 2-(dimethylaminoethanol, in air. The molecular complex has no crystallographically imposed symmetry. The coordination geometry around the metal atom is distorted square-pyramidal. The equatorial coordination around copper involves donor atoms of the bidentate chelating 2-(dimethylaminoethanol ligand and the 2-(dimethylaminoethanolate group, which are mutually trans to each other, with four approximately equal short Cu—O/N bond distances. The axial Cu—I bond is substantially elongated. Intermolecular hydrogen-bonding interactions involving the –OH group of the neutral 2-(dimethylaminoethanol ligand to the O atom of the monodeprotonated 2-(dimethylaminoethanolate group of the molecule related by the n-glide plane, as indicated by the O...O distance of 2.482 (12 Å, form chains of molecules propagating along [101].

Multicomponent Biginelli's synthesis of 3,4-dihydropyrimidin-2(1H-ones promoted by SnCl2.2H2O

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Russowsky Dennis

2004-01-01

Full Text Available The ability of SnCl2.2H2O as catalyst to promote the Biginelli three-component condensation reaction from a diversity of aromatic aldehydes, ethyl acetoacetate and urea or thiourea is described. The reaction was carried out in acetonitrile or ethanol as solvents in neutral media and represents an improvement of the classical Biginelli protocol and an advantage in comparison with FeCl3.6H2O, NiCl2.6H2O and CoCl2.6H2O which were used with HCl as co-catalyst. The synthesis of 3,4-dihydropyrimidinones was achieved in good to excelent yields.

Thermodynamic studies of (RbF + RbCl + H2O) and (CsF + CsCl + H2O) ternary systems from potentiometric measurements at T = 298.2 K

International Nuclear Information System (INIS)

Huang, Xiaoting; Li, Shu’ni; Zhai, Quanguo; Jiang, Yucheng; Hu, Mancheng

2016-01-01

Graphical abstract: Thermodynamic properties, such as mean activity coefficients, osmotic coefficients and excess Gibbs free energies, of the RbF + RbCl + H 2 O and CsF + CsCl + H 2 O ternary systems were determined from potentiometric measurement at 298.2 K. The Pitzer model and the Harned rule were used to fit the experimental data. - Highlights: • Thermodynamic properties of RbF + RbCl + H 2 O and CsF + CsCl + H 2 O ternary systems were determined. • The Pitzer model and the Harned rule were used to correlate the experimental data. • The mean activity coefficients, osmotic coefficients, and the excess Gibbs free energy were also obtained. - Abstract: Thermodynamic properties of (RbF + RbCl + H 2 O) and (CsF + CsCl + H 2 O) systems were determined by the potentiometric method for different ionic strength fractions y B of RbCl/CsCl at 298.2 K. The Pitzer model and the Harned rule were used to fit the experimental values. The Pitzer mixing parameters and the Harned coefficients were evaluated. In addition, the mean ionic activity coefficients of RbF/CsF and RbCl/CsCl, the osmotic coefficients, and the excess Gibbs energies of the systems studied were calculated.

An unexpected oxidation: NaK5Cl2(S2O62 revisited

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William T. A. Harrison

2017-02-01

Full Text Available The title compound, NaK5Cl2(S2O62 [systematic name: sodium pentapotassium dichloride bis(dithionate], arose as an unexpected product from an organic synthesis that used dithionite (S2O42− ions as a reducing agent to destroy excess permanganate ions. Compared to the previous study [Stanley (1953. Acta Cryst. 6, 187–196], the present tetragonal structure exhibits a root 2a × root 2a × c super-cell due to subtle changes in the orientations of the dithionate anions. The structure can be visualized as a three-dimensional framework of [001] columns of alternating trans-NaO4Cl2 and KO4Cl2 octahedra cross-linked by the dithionate ions with the interstices occupied by KO6Cl2 polyhedra to generate a densely packed three-dimensional framework. The asymmetric unit comprises two sodium ions (site symmetries 4 and -4, four potassium ions (site symmetries = -4, 4, 1 and 1, three chloride ions (site symmetries = 4, 4 and 2 and two half-dithionate ions (all atoms on general positions. Both dithionate ions are completed by crystallographic inversion symmetry. The crystal chosen for data collection was found to be rotationally twinned by 180° about the [100] axis in reciprocal space with a 0.6298 (13:0.3702 (13 domain ratio.

N2,N2,N5,N5-Tetrakis(2-chloroethyl-3,4-dimethylthiophene-2,5-dicarboxamide

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Yi-Dan Tang

2010-01-01

Full Text Available In the title compound, C16H22Cl4N2O2S, the two imide groups adopt a trans arrangement relative to the central thienyl ring, so the four terminal 2-chloroethyl arms adopt different orientations. In the crystal, molecules are linked by weak C—H...Cl and C—H...O hydrogen bonds into a three-dimensional network.

Synthesis and crystal structure of a new neodymium(III) selenate-selenite: Nd2(SeO4)(SeO3)2(H2O)2

International Nuclear Information System (INIS)

Feng Meiling; Mao Jianggao

2005-01-01

The title new neodymium(III) selenate-selenite was obtained by hydrothermal reactions of neodymium(III) oxide, H 2 SeO 4 and 1,10-phenanthroline at 140 o C. Its structure was established by single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic space group C2/c with cell parameters of a = 12.258(2) A, b 7.1024(15) A, c = 13.391(3) A, β = 104.250(2) o . The structure of Nd 2 (SeO 4 )(SeO 3 ) 2 (H 2 O) 2 is isomorphous with that of Er 2 (SeO 4 )(SeO 3 ) 2 (H 2 O) 2 , which was refined in the monoclinic space group C2 with the disordered selenate group. It features an ordered 3D network with channels along b-axis. The selenate or selenite groups alone can form a 2D layer with the Nd(III) ions. IR spectrum, TGA and luminescent studies have also been performed

Quasielastic neutron scattering and infra-red band contour study of H2O reorientations in [Ni(H2O)6] (ClO4)2

International Nuclear Information System (INIS)

Janik, J.A.; Janik, J.M.; Otnes, K.; Stanek, T.

1980-01-01

IR band contour measurements carried out for [Ni(H 2 O) 6 ] (ClO 4 ) 2 revealed an existence of fast H 2 O 180 deg flips around Ni-O axes at room temperatures. These flips were subjected to a more accurate study by the quasielastic neutron scattering method. Correlation times of the order of picosecond were obtained for room temperatures and the barrier to rotation of ca. 7 kcal/mole. The results are compared to those previously obtained for [Mg(H 2 O) 6 ] (ClO 4 ) 2 and also to those for [Ni(NH 3 ) 6 ] (ClO 4 ) 2 and [Mg(NH 3 ) 6 ] (ClO 4 ) 2 . (author)

(E-2-(5-Chloro-2-hydroxybenzylidene-N-cyclohexylhydrazine-1-carbothioamide

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Md. Azharul Arafath

2017-01-01

Full Text Available In the title compound, C14H18ClN3OS, the phenol ring is almost coplanar with the hydrazinecarbothioamide moiety, making a dihedral angle of 6.92 (8°. The cyclohexane ring has a chair conformation and the conformation about the C=N bond is E. In the crystal, molecules are linked by N—H...O and O—H...S hydrogen bonds, forming inversion dimers with an R22(14 ring motif flanked by two R22(6 ring motifs. The dimers are linked by short Cl...Cl interactions, forming layers parallel to the ab plane.

Anti-inflammatory drugs. X. Hydrated pyrrolidinium [2-[(2,6-dichlorophenyl)amino]phenyl]acetate(HP.D.H2O).

Science.gov (United States)

Castellari, C; Comelli, F; Ottani, S

2001-10-01

In the solid-state structure of the title compound, C(4)H(10)N(+).C(14)H(10)Cl(2)NO(2)(-).H(2)O, the asymmetric unit contains one cation, one anion and a water molecule. There is a network of hydrogen bonds which is similar to that found in the hydrated diethylammonium diclofenac salt. A comparison is made of the molecular conformation of the anions in the two related structures.

(3Z-5-Chloro-3-(hydroxyiminoindolin-2-one

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Bianca Barreto Martins

2016-10-01

Full Text Available In the title compound, C8H5ClN2O2 (common name: 5-chloroisatin 3-oxime, the molecular structure deviates slightly from the ideal planarity, with a maximum deviation of 0.0478 (8 Å for the non-H atoms. In the crystal, molecules are linked by N—H...O interactions, building centrosymmetric dimers with graph-set motif R22(8. Additionally, the molecules are connected by pairs of O—H...O interactions into chains along [100] with a C(6 motif. The hydrogen-bonded dimers and chains build a two-dimensional network parallel to (100. The packing also features π–π stacking interactions between benzene rings [centroid–centroid distance = 3.748 (2 Å].

The first 3D malonate bridged copper [Cu(O2C–CH2–CO2H)2·2H2O]: Structure, properties and electronic structure

International Nuclear Information System (INIS)

Seguatni, A.; Fakhfakh, M.; Smiri, L.S.; Gressier, P.; Boucher, F.; Jouini, N.

2012-01-01

A new inorganic-organic compound [Cu(O 2 C–CH 2 –CO 2 H) 2 ·2H 2 O] ([Cumal]) was hydrothermally synthesized and characterized by IR spectroscopy, thermal analysis and single crystal X-ray diffraction. [Cumal] is the first three-dimensional compound existing in the system Cu(II)–malonic acid–H 2 O. Its framework is built up through carboxyl bridged copper where CuO 6 octahedra are elongated with an almost D 4h symmetry (4+2) due to the Jahn–Teller effect. The magnetic properties were studied by measuring its magnetic susceptibility in the temperature range of 2–300 K indicating the existence of weak ferromagnetic interactions. The electronic structure of [Cumal] was calculated within the density functional theory (DFT) framework. Structural features are well reproduced using DFT structural optimizations and the optical spectra, calculated within the dielectric formalism, explain very well the light blue colour of the compound. It is shown that a GGA+U approach with a U eff value of about 6 eV is necessary for a better correlation with the experiment. - Graphical abstract: [Cu(O 2 C–CH 2 –CO 2 H) 2 ·2H 2 O]: the first 3D hybrid organic–inorganic compound built up carboxyl groups. The network presents a diamond-like structure achieved via carboxyl. Highlights: ► A new organic–inorganic material with an unprecedented topology is synthesized. ► Crystallographic structure is determined using single crystal X-ray diffraction. ► Electronic structure is obtained from DFT, GGA+U calculation. ► Framework can be described as formed from CuC 4 tetrahedron sharing four corners. ► This structure can be classified as an extended diamond structure.

2,4-Dichloro-N-o-tolylbenzamide

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Aamer Saeed

2009-07-01

Full Text Available In the title compound, C14H11Cl2NO, the central C—C(O—N—C amide unit makes dihedral angles of 68.71 (11 and 54.92 (12°, respectively, with the dichlorobenzene and tolyl rings. The two aromatic rings are inclined at 16.25 (17°. In the crystal, N—H...O hydrogen bonds link molecules into zigzag chains propagating in [001]. C—H...Cl contacts link these chains and additional C—H...O contacts generate stacks down b. Weak C—H...π and C—Cl...π interactions [Cl...centroid distance = 3.5422 (15 Å] may also stabilize the structure.

6,7-Dichloro-3-(2,4-dichlorobenzylquinoxalin-2(1H-one

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Jinpeng Zhang

2012-08-01

Full Text Available In the title compound, C15H8Cl4N2O, the quinoxaline ring system is almost planar, with a dihedral angle between the benzene and pyrazine rings of 3.1 (2°. The 2,4-dichlorophenyl ring is approximately perpendicular to the pyrazine ring, with a dihedral angle of 86.47 (13° between them. The crystal packing features intermolecular N—H...O hydrogen bonds and π–π stacking interactions, with centroid–centroid distances in the range 3.699 (3–4.054 (3 Å.

Incorporation of μ3-CO3 into an MnIII/MnIV Mn12 cluster: {[(cyclam)MnIV(μ-O)2MnIII(H2O)(μ-OH)]6(μ3-CO3)2}Cl8·24H2O

Science.gov (United States)

Levaton, Ben B.; Olmstead, Marilyn M.

2010-01-01

The centrosymmetric title cluster, hexa­aquadi-μ3-carbonato-hexa­cyclamhexa-μ2-hydroxido-dodeca-μ2-oxido-hexa­mang­an­ese(IV)hexa­manganese(III) octa­chloride tetra­cosa­hydrate, [Mn12(CO3)2O12(OH)6(C10H24N4)6(H2O)6]Cl8·24H2O, has two μ3-CO3 groups that not only bridge octahedrally coordinated MnIII ions but also act as acceptors to two different kinds of hydrogen bonds. The carbonate anion is planar within experimental error and has an average C—O distance of 1.294 (4) Å. The crystal packing is stabilized by O—H⋯Cl, O—H⋯O, N—H⋯Cl and N—H⋯O hydrogen bonds. Two of the four independent chloride ions are disordered over five positions, and eight of the 12 independent water mol­ecules are disordered over 21 positions. PMID:21587382

Crystal structure of 5-[bis(methylsulfonylmethyl]-1,3-dimethyl-5-(methylsulfonylpyrimidine-2,4,6(1H,3H,5H-trione

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Eyad Mallah

2015-01-01

Full Text Available In the title compound, C10H16N2O9S3, the pyrimidine ring of the 1,3-dimethyl barbituric acid moiety has an envelope conformation with the C atom carrying the methylsulfonyl and bis(methylsulfonylmethyl substituents as the flap. The dihedral angle between mean plane of the pyrimidine ring and the S/C/S plane is 72.4 (3°. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming a three-dimensional structure.

(Salicylato[tris(1-methyl-1H-benzimidazol-2-ylmethylamine]copper(II perchlorate dimethylformamide disolvate

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Huilu Wu

2008-01-01

Full Text Available In the title complex, [Cu(C7H5O3(C27H27N7]ClO4·2C3H7NO, the CuII ion is five-coordinated by four N atoms from the tris(1-methyl-1H-benzimidazol-2-ylmethylamine ligand and an O atom of the monodentate salicylate ligand. The N4O donor set defines a coordination geometry intermediate between square-pyramidal and trigonal–bipyramidal. The crystal structure is stabilized by O—H...O interactions. The atoms of the aromatic ring of the salicylate ligand are disordered over two sites of equal occupancy. In addition, one of the dimethylformamide solvent molecules is partially disordered over two positions, of approximately equal occupancy.

(3R,4Z-1,3-Diethyl-4-(2-oxopropylidene-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

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Laila El Foujji

2018-04-01

Full Text Available In the title compound, C16H20N2O2, the seven-membered ring adopts a bowl-shaped conformation while the orientation of the 2-oxopropylidene substituent is determined by an intramolecular N—H...O hydrogen bond, which generates an S(6 ring. In the crystal, inversion dimers linked by pairs of very weak C—H...O interactions occur, which generate R22(8 loops.

Phase formation in the systems ZrO2-H2SO4-Na2SO4 (NaCl)-H2O

International Nuclear Information System (INIS)

Sozinova, Yu.P.; Motov, D.L.; Rys'kina, M.P.

1988-01-01

Formation of solid phases in the systems ZrO 2 - H 2 SO 4 - Na 2 SO 4 (NaCl) - H 2 O at 25 and 75 deg C is studied. Three basic Na 2 Zr(OH) 2 (SO 4 ) 2 x (0.2 - 0.4)H 2 O, NaZrOH(SO 4 ) 2 x H 2 O, NaZrO 0.5 (OH) 2 SO 4 x 2H 2 O and three normal sodium sulfatozirconates Na 2 Zr(SO 4 ) 3 x 3H 2 O, Na 4 Zr(SO 4 ) 4 x 3H 2 O, Na 6 Zr(SO 4 ) 5 x 4H 2 O have been isolated, their solubility and crystal optical properties are determined

Structure of β-TlMo2P3O13

International Nuclear Information System (INIS)

Costentin, G.; Borel, M.M.; Grandin, A.; Leclaire, A.; Raveau, B.

1991-01-01

Thallium molybdenum triphosphate, TlMo 2 P 3 O 13 , M r =679.16, monoclinic, P2 1 /c, a=9.7536 (3), b=19.0640 (16), c=6.3945 (7) A, β=107.099 (7) 0 , V=1136 (2) A 3 , Z=4, D m not measured, D x =4.08 Mg m -3 , λ(MoKα)=0.71073 A, μ=16.90 mm -1 , F(000)=314, T=293 K, 951 reflections, R=0.047, ωR=0.047. The lattice is built up from MoO 6 , PO 4 and P 2 O 7 groups delimiting tunnels where the Tl + ions are located. The title compound is isotyopic with β-KMo 2 P 3 O 13 . (orig.)

Aquachlorido{6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilodimethylidyne]diphenolato-κ2O1,N,N′,O1′}cobalt(III monohydrate

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Jianxin Xing

2009-04-01

Full Text Available The title compound, [Co(C18H18N2O4Cl(H2O]·H2O, contains a distorted octahedral cobalt(III complex with a 6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilodimethylidyne]diphenolate ligand, a chloride and an aqua ligand, and also a disordered water solvent molecule (half-occupancy. The CoIII ion is coordinated in an N2O3Cl manner. Weak O—H...O hydrogen bonds may help to stabilize the crystal packing.

Study of the solubility, viscosity and density in Na+, Zn2+/Cl− − H2O, Na+ − Zn2+ − (H2PO2)− − H2O, Na+, Cl−/(H2PO2)− − H2O, and Zn2+, Cl−/(H2PO2)− − H2O ternary systems, and in Na+, Zn2+/Cl−, (H2PO2)−//H2O reciprocal quaternary system at 273.15 K

International Nuclear Information System (INIS)

Adiguzel, Vedat; Erge, Hasan; Alisoglu, Vahit; Necefoglu, Hacali

2014-01-01

Highlights: • The physicochemical properties of ternary and one quaternary have been studied. • Reciprocal quaternary systems’ solubility and phase equilibrium have been studied. • In all systems the solid phases have been found. • It was found that Zn(H 2 PO 2 ) 2 salt contains 70% of the general crystallization field. - Abstract: The solubility and the physicochemical properties (density, viscosity) in the Na-Zn- Cl-H 2 O), (Na + Zn + H 2 PO 2 + H 2 O), (Na + Cl + H 2 PO 2 + H 2 O), and (Zn + Cl + H 2 PO 2 + H 2 O) ternaries, and in Na + , Zn 2+ /Cl − , (H 2 PO 2 ) − //H 2 O reciprocal quaternary systems at T = 273.15 K were investigated by using the isothermal method. The diagrams of ternary salts systems, (NaCl + ZnCl 2 + H 2 O), (NaCl + NaH 2 PO 2 + H 2 O), (NaH 2 PO 2 + Zn(H 2 PO 2 ) 2 + H 2 O), (ZnCl 2 + Zn(H 2 PO 2 ) 2 + H 2 O), are plotted in figures 1–4. However, whole ions of reciprocal quaternary salt systems are plotted in figure 5. Additionally, the density and viscosity values of ternary systems vs. their corresponding composition values in weight per cent are plotted in figures 6–10. At the (i) (ZnCl 2 + Zn(H 2 PO 2 ) 2 + H 2 O), (ii) (NaCl + ZnCl 2 + H 2 O), (iii) (NaCl + NaH 2 PO 2 + H 2 O), (iv) (NaH 2 PO 2 + Zn(H 2 PO 2 ) 2 + H 2 O) ternary systems the solid phase compositions have been determined as: (i) Zn(H 2 PO 2 ) 2 ⋅ H 2 O, Zn(H 2 PO 2 ) 2 , ZnCl 2 ⋅ 2H 2 O, (ii) NaCl, 2NaCl ⋅ ZnCl 2 ⋅ 2H 2 O, and ZnCl 2 ⋅ 2H 2 O, (iii) NaCl and NaH 2 PO 2 ⋅ H 2 O, (iv) Zn(H 2 PO 2 ) 2 ⋅ H 2 O and NaH 2 PO 2 ⋅ H 2 O, respectively. On the other hand reciprocal quaternary system was observed as: ZnCl 2 ⋅ 2H 2 O, 2NaCl ⋅ ZnCl 2 ⋅ 2H 2 O, Zn(H 2 PO 2 ) 2 ⋅ H 2 O, NaH 2 PO 2 ⋅ H 2 O, NaCl. According to results, the least soluble salt was Zn(H 2 PO 2 ) 2 . The crystallization field of this salt, being the largest in comparison with those of other salts, occupied 70% of the general crystallization field

N-(4-Chlorophenyl-4-nitrobenzamide

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Ghulam Waris

2012-09-01

Full Text Available The title compound, C13H9ClN2O3, is almost planar, showing a dihedral angle of 4.63 (6° between the aromatic ring planes. The nitro group also lies in the plane, the C—C—N—O torsion angle being 6.7 (2°. There is an intamolecular C—H...O hydrogen bond. The crystal structure features N—H...O(nitro hydrogen bonds that link the molecules into zigzag chains extending along [010].

(Z-3-(4-Chlorophenyl-1-(2,4-difluorophenyl-2-(1H-1,2,4-triazol-1-ylprop-2-en-1-one

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Xin-Mei Peng

2012-06-01

Full Text Available The asymmetric unit of the title compound, C17H10ClF2N3O, contains three independent molecules. In each molecule, the C=C bond has a cis conformation with respect to the triazole and chlorophenyl groups. The dihedral angles formed by the triazole ring with the diflurophenyl and chlorophenyl benzene rings, respectively, are 20.10 (14 and 73.22 (15, 25.31 (15 and 84.44 (15, and 16.44 (13 and 61.72 (14° in the three molecules while the dihedral angles between the benzene rings are 66.54 (13, 85.82 (12 and 58.37 (12°.

(S-2-(2-Pyrrolidinio-1H-benzimidazol-3-ium dichloride monohydrate

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Dai Jing

2009-06-01

Full Text Available In the title compound, C11H15N32+·2Cl−·H2O, one N atom of the imidazole ring and the N atom of the pyrrolidine ring are protonated. The crystal structure is stabilized by aromatic π–π interactions between the benzene rings of neighbouring benzimidazole systems [centroid–centroid duistance = 3.712 (2 Å]. The crystal structure is further stabilized by intermolecular N—H...Cl, O—H...Cl and N—H...O hydrogen bonds.

Poly[μ2-benzene-1,3-dicarboxylato-κ2O:O′-μ2-1,3-di-4-pyridylpropane-κ2N:N′-zinc(II

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En Tang

2008-02-01

Full Text Available The title compound, [Zn(C8H4O4(C13H14N2]n, was obtained by the hydrothermal reaction of Zn(OAc2·H2O with 1,3-di-4-pyridylpropane (bpp and isophthalic acid (H2ip. The ZnII ion is coordinated by two bpp and two ip ligands in a distorted tetrahedral environment. Each ligand coordinates in a bridging mode to connect ZnII ions into a three-dimensional diamondoid-type structure.

cis-Bis[N′-(4-bromobenzoyl-N,N-dimethylthioureato-κ2O,S]copper(II

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Gün Binzet

2011-05-01

Full Text Available The asymmetric unit of the title compound, [Cu(C10H10BrN2OS2], contains two independent complex molecules with almost identical conformations. Two S and two O atoms form the coordination environment of the Cu atom, resulting in a slightly distorted square-planar coordination. The S atoms are in a cis configuration. The crystal structure is stabilized by weak intermolecular C—H...Br hydrogen-bonding interactions.

Bis[bis(3,5-diamino-1H-1,2,4-triazol-4-ium)copper(I)] tris(hexafluoridosilicate)

OpenAIRE

Marian Mys'kiv; Evgeny Goreshnik

2010-01-01

In the title compound, [Cu(C2H6N5)2]2(SiF6)3, the asymmetric unit is composed of one [Cu(HL)2]3+ cation (where L is 3,5-diamino-1,2,4-triazole) and one and a half SiF62− anions. The rather large positively charged guanazole ligand moiety promotes the low metal coordination number of 2 for the CuI atom. The compound was obtained using the electrochemical alternating-current technique starting from an ethanol–methanol solution of CuSiF6·4H2O and guanazole. In the cr...

1-[3-(4-Chlorophenyl-5-(4-methoxyphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone

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Hoong-Kun Fun

2012-04-01

Full Text Available In the title compound, C18H17ClN2O2, the benzene rings form dihedral angles of 6.69 (6 and 74.88 (5° with the 4,5-dihydro-1H-pyrazole ring. The benzene rings form a dihedral angle of 76.67 (5° with each other. In the crystal, molecules are linked via bifurcated (C,C–H...O hydrogen bonds into chains along [010]. The crystal structure is further consolidated by C—H...π interactions.

2-Amino-5-chloropyridinium nitrate

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Donia Zaouali Zgolli

2009-11-01

Full Text Available The title structure, C5H6ClN2+·NO3−, is held together by extensive hydrogen bonding between the NO3− ions and 2-amino-5-chloropyridinium H atoms. The cation–anion N—H...O hydrogen bonds link the ions into a zigzag- chain which develops parallel to the b axis. The structure may be compared with that of the related 2-amino-5-cyanopyridinium nitrate.

5-[(3-Fluorophenyl(2-hydroxy-6-oxocyclohex-1-en-1-ylmethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4(1H,3H-dione

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Assem Barakat

2016-09-01

Full Text Available 5-[(3-Fluorophenyl(2-hydroxy-6-oxocyclohex-1-en-1-yl-methyl]-6-hydroxy-1,3-di-methylpyrimidine-2,4(1H,3H-dione 3 was synthesized via a multicomponent reaction. The Aldol–Michael addition reactions of N,N-dimethylbarbituric acid, cyclohexane-1,3-dione, and 3-fluorobenzaldehyde in aqueous solution gave the product in high yield. The molecular structure of the compound was confirmed by spectroscopic methods and X-ray crystallography. The title compound (C19H19FN2O5·H2O crystallizes in the Monoclinic form, P21/c, a = 7.8630 (5 Å, b = 20.0308 (13 Å, c = 11.3987 (8 Å, β = 104.274 (3°, V = 1739.9 (2° Å3, Z = 4, Rint = 0.117, wR(F2 = 0.124, T = 100 K.

LiCl+CaCl/sub 2//H/sub 2/O pair

Energy Technology Data Exchange (ETDEWEB)

Isshiki, N; Kamoshida, J

1985-01-01

Absorption heat pump is very useful for the utilization of new energy of low temperature difference by the following four view points. (a) possibility of using any kind of heat source of low temperature difference natural energy and industrial waste heat. (b) Possibility of being used for either of both generation of heat and power (co-generation), (c) good for long term storage and distance transportation of energy. (d) Possibility of applying any kind of chemical pair which have reversible thermo-chemical reaction with a lot of varieties. Among many thermo-chemical pairs, the pair of LiCl + CaCl/sub 2//H/sub 2/O has been selected and investigated in the R and D of developing power generation system. The reason of this selection is that this pair have been thought to be most practical, inexpensive, and powerful for our purpose. The system of heat and power cogeneration system has been selected as the object of application of the absorption system, and especially power generation has been studied. Then, in order to inquire the possibility of power generation and energy storage, a four wheeled vehicle driven by the power of the pair of L1Cl = CaCl/sub 2//H/sub 2/O has been assembled and tested with success. In this paper the general aspects of this study is reported briefly, and the future possibility of the absorption heat pump and power generation is discussed.

(μ-3-Acetyl-5-carboxyl­ato-4-methyl­pyrazolido-1:2κ4 N 2,O 3:N 1,O 5)-μ-chlorido-tetra­pyridine-1κ2 N,2κ2 N-chlorido-1κCl-dicopper(II) propan-2-ol solvate

Science.gov (United States)

Malinkin, Sergey; Penkova, Larisa; Pavlenko, Vadim A.; Haukka, Matti; Fritsky, Igor O.

2009-01-01

The title compound, [Cu2(C7H6N2O3)Cl2(C5H5N)4]·C3H8O, is a binuclear pyrazolate complex, in which the two CuII atoms have different coordination numbers and are connected by a bridging Cl atom. One CuII atom has a distorted square-pyramidal coordination environment formed by two pyridine N atoms, one bridging Cl atom and an N,O-chelating pyrazolate ligand. The other CuII atom adopts an octa­hedral geometry defined by two pyridine N atoms at the axial positions, two Cl atoms and the coordinated pyrazolate ligand in the equatorial plane. An O—H⋯O hydrogen bond connects the complex mol­ecules and propan-2-ol solvent mol­ecules into pairs. These pairs form columns along the a axis. PMID:21577764

Thermal gravimetric analysis of the CsCuCl3, Cs2CuCl4 and Cs2CuCl4x2H2O crystals

International Nuclear Information System (INIS)

Soboleva, L.V.; Vasil'eva, M.G.

1977-01-01

The thermal characteristics of crystals of Cs 2 CuCl 4 , Cs 2 CuCl 4 x2H 2 O, and CsCuCl 3 were investigated thermogravimetrically. The derivatogram of the Cs 2 CuCl 4 crystal is characterized by the presence of a single endothermal effect at 505 deg C. The derivatogram of the Cs 2 CuCl 4 x2H 2 O crystal contains three endothermal effects: at 40, 135, and 480 deg C. The derivatogram of the CsCuCl 3 crystal shows the presence of two endothermal effects at 142 and 455 deg C. The thermogravimetric data on Cs 2 CuCl 4 and CsCuCl 3 crystals reveal crystal decomposition on melting; hence, these crystals cannot be grown from melts

Aquachlorido{6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethanylylidene]diphenolato-κ2O1,N,N′,O1′}cobalt(III dimethylformamide monosolvate

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Yun Wei

2012-04-01

Full Text Available In the title compound, [Co(C18H18N2O4Cl(H2O]·C3H7NO, the CoIII ion is six-coordinated by a tetradentate 6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethanylylidene]diphenolate ligand, with a chloride ion and an aqua ligand in the apical positions. The compound crystallized as a dimethylformamide (DMF monosolvate. In the crystal, complex molecules are linked via O—Hwater...O hydrogen bonds to form a dimer-like arrangement. These dimers are linked via a C—H...Cl interaction, and the DMF molecule is linked to the complex molecule by C—H...O interactions.

2-(2,4-Dichlorophenyl-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylacetamide

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B. Narayana

2013-01-01

Full Text Available In the crystal structure of the title compound, C19H17Cl2N3O2, the molecules form dimers of the R22(10 type through N—H...O hydrogen bonding. As a result of steric repulsion, the amide group is rotated with respect to both the dichlorophenyl and 2,3-dihydro-1H-pyrazol-4-yl rings, making dihedral angles of 80.70 (13 and 64.82 (12°, respectively. The dihedral angle between the dichlorophenyl and 2,3-dihydro-1H-pyrazol-4-yl rings is 48.45 (5° while that between the 2,3-dihydro-1H-pyrazol-4-yl and phenyl rings is 56.33 (6°.

3-Chloro-4-methyl­quinolin-2(1H)-one

Science.gov (United States)

Kassem, Mohamed G.; Ghabbour, Hazem A.; Abdel-Aziz, Hatem A.; Fun, Hoong-Kun; Ooi, Chin Wei

2012-01-01

The title compound, C10H8ClNO, is almost planar (r.m.s. deviation for the 13 non-H atoms = 0.023 Å). In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds generate R 2 2(8) rings. Weak aromatic π–π stacking inter­actions [centroid–centroid distance = 3.7622 (12) Å] also occur. PMID:22589913

Tris(cyclohexylammonium cis-dichloridobis(oxalato-κ2O1,O2stannate(IV chloride monohydrate

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Modou Sarr

2013-11-01

Full Text Available The crystal structure of the title compound, (C6H14N3[Sn(C2O42Cl2]Cl·H2O, contains three cyclohexylammonium cations, one stannate(IV dianion, one isolated chloride anion and one lattice water molecule. The cyclohexylammonium cations adopt chair conformations. In the complex anion, two bidentate oxalate ligands and two chloride anions in cis positions coordinate octahedrally to the central SnIV atom. The cohesion of the molecular entities is ensured by the formation of N—H...O, O—H...O, O—H...Cl and N—H...Cl interactions involving cations, anions and the lattice water molecule, giving rise to a layer-like arrangement parallel to (010.

{2-[(2-Acetylhydrazin-1-ylidenemethyl-κ2N1,O]-6-methoxyphenolato-κO1}(nitrato-κOcopper(II monohydrate

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Ibrahima Elhadj Thiam

2010-02-01

Full Text Available In the title complex, [Cu(C10H11N2O3(NO3]·H2O, prepared from the Schiff base N′-(3-methoxy-2-oxidobenzylideneacetohydrazide, the CuII atom is coordinated by two O atoms and one N atom from the ligand and one O atom from a nitrate group in a distorted square-planar geometry. The CuII atom has a weak interaction with another O atom of the nitrate group. The two O atoms of the tridentate Schiff base ligand are in a trans arrangement. O—H...O and N—H...O hydrogen bonds involving the uncoordinated water molecule are observed.

Cs_7Sm_1_1[TeO_3]_1_2Cl_1_6 and Rb_7Nd_1_1[TeO_3]_1_2Br_1_6, the new tellurite halides of the tetragonal Rb_6LiNd_1_1[SeO_3]_1_2Cl_1_6 structure type

International Nuclear Information System (INIS)

Charkin, Dmitri O.; Black, Cameron; Downie, Lewis J.; Sklovsky, Dmitry E.; Berdonosov, Peter S.; Olenev, Andrei V.; Zhou, Wuzong; Lightfoot, Philip; Dolgikh, Valery A.

2015-01-01

Two new rare-earth – alkali – tellurium oxide halides were synthesized by a salt flux technique and characterized by single-crystal X-ray diffraction. The structures of the new compounds Cs_7Sm_1_1[TeO_3]_1_2Cl_1_6 (I) and Rb_7Nd_1_1[TeO_3]_1_2Br_1_6 (II) (both tetragonal, space group I4/mcm) correspond to the sequence of [MLn_1_1(TeO_3)_1_2] and [M_6X_1_6] layers and bear very strong similarities to those of known selenite analogs. We discuss the trends in similarities and differences in compositions and structural details between the Se and Te compounds; more members of the family are predicted. - Graphical abstract: Two new rare-earth – alkali – tellurium oxide halides were predicted and synthesized. - Highlights: • Two new rare-earth – alkali – tellurium oxide halides were synthesized. • They adopt slab structure of rare earth-tellurium-oxygen and CsCl-like slabs. • The Br-based CsCl-like slabs have been observed first in this layered family.

Synthesis and crystal structure of trans-[Ni(pyzdcH)M 2 (H 2 O) 2 ...

African Journals Online (AJOL)

The determined structure of the title compound C24H20Ni2N8O20 consists of the mononuclear trans-[Ni(pyzdc)2(H2O)2], (pyzdc = pyrazine-2,3- dicarboxylate). The Ni(II) atom is hexa-coordinated by two (pyzdcH)- groups and two water molecules. The coordinated water molecules are in trans-diaxial positions and the ...

Immobilization of Alkali Metal Fluorides via Recrystallization in a Cationic Lamellar Material, [Th(MoO4)(H2O)4Cl]Cl·H2O.

Science.gov (United States)

Lin, Jian; Bao, Hongliang; Qie, Meiying; Silver, Mark A; Yue, Zenghui; Li, Xiaoyun; Zhu, Lin; Wang, Xiaomei; Zhang, Linjuan; Wang, Jian-Qiang

2018-06-05

Searching for cationic extended materials with a capacity for anion exchange resulted in a unique thorium molybdate chloride (TMC) with the formula of [Th(MoO 4 )(H 2 O) 4 Cl]Cl·H 2 O. The structure of TMC is composed of zigzagging cationic layers [Th(MoO 4 )(H 2 O) 4 Cl] + with Cl - as interlamellar charge-balancing anions. Instead of performing ion exchange, alkali thorium fluorides were formed after soaking TMC in AF (A = Na, K, and Cs) solutions. The mechanism of AF immobilization is elucidated by the combination of SEM-EDS, PXRD, FTIR, and EXAFS spectroscopy. It was observed that four water molecules coordinating with the Th 4+ center in TMC are vulnerable to competition with F - , due to the formation of more favorable Th-F bonds compared to Th-OH 2 . This leads to a single crystal-to-polycrystalline transformation via a pathway of recrystallization to form alkali thorium fluorides.

Reactivity of the biphasic trichloroacetonitrile-CH2Cl2/H2O2 system in the epoxidation of soybean oil

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Martinelli, Márcia

2002-06-01

Full Text Available In this work we report on the epoxidation of soybean oil by the trichloroacetonitrile -CH2Cl2/H2O2 byphasic system. The reaction was carried out at room temperature and, most importantly, in non acid conditions which prevent the opening of the oxirane ring. The epoxidized soybean oil was characterized by infrared, 1H and 13C NMR. A maximum conversion of 81 % was achieved in two hours with 86% of selectivity in epoxy groupsEn el presente trabajo informamos sobre la epoxidación de aceite de soja mediante el sistema bifásico tricloroacetonitrilo-CH2Cl2/H2O2. La reacción fue realizada bajo condiciones de temperatura ambiente y, lo más importante, en condición no ácida, lo que evita la apertura del anillo oxirano. El aceite de soja fue caracterizado por infrarrojo y RMN de 1H and 13C. En dos horas se alcanzó una conversión máxima del 81 % obteniéndose una selectividad del 86 % en grupos epóxidos

2-(5-Chloro-2-oxoindolin-3-ylidenehydrazinecarbothioamide

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Viviane Conceição Duarte de Bittencourt

2014-01-01

Full Text Available The title molecule, C9H7ClN4OS, is almost planar, with an r.m.s. deviation of 0.034 (2 Å for the mean plane through all the non-H atoms. Intramolecular N—H...O and N—H...N hydrogen bonds form S(6 and S(5 ring motifs, respectively. In the crystal, molecules are assembled into inversion dimers through pairs of co-operative N—H...Cl interactions. These dimers are connected along the b axis by N—H...O and N—H...S hydrogen bonds, generating layers parallel to (103. The layers are further connected along the a axis into a three-dimensional network, through weak π–π stacking interactions [centroid–centroid distance = 3.849 (2 Å].

Relationship between NaCl- and H2O2-induced cytosolic Ca2+ increases in response to stress in Arabidopsis.

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Zhonghao Jiang

Full Text Available Salinity is among the environmental factors that affect plant growth and development and constrain agricultural productivity. Salinity stress triggers increases in cytosolic free Ca(2+ concentration ([Ca(2+]i via Ca(2+ influx across the plasma membrane. Salinity stress, as well as other stresses, induces the production of reactive oxygen species (ROS. It is well established that ROS also triggers increases in [Ca(2+]i. However, the relationship and interaction between salinity stress-induced [Ca(2+]i increases and ROS-induced [Ca(2+]i increases remain poorly understood. Using an aequorin-based Ca(2+ imaging assay we have analyzed [Ca(2+]i changes in response to NaCl and H2O2 treatments in Arabidopsis thaliana. We found that NaCl and H2O2 together induced larger increases in [Ca(2+]i in Arabidopsis seedlings than either NaCl or H2O2 alone, suggesting an additive effect on [Ca(2+]i increases. Following a pre-treatment with either NaCl or H2O2, the subsequent elevation of [Ca(2+]i in response to a second treatment with either NaCl or H2O2 was significantly reduced. Furthermore, the NaCl pre-treatment suppressed the elevation of [Ca(2+]i seen with a second NaCl treatment more than that seen with a second treatment of H2O2. A similar response was seen when the initial treatment was with H2O2; subsequent addition of H2O2 led to less of an increase in [Ca(2+]i than did addition of NaCl. These results imply that NaCl-gated Ca(2+ channels and H2O2-gated Ca(2+ channels may differ, and also suggest that NaCl- and H2O2-evoked [Ca(2+]i may reduce the potency of both NaCl and H2O2 in triggering [Ca(2+]i increases, highlighting a feedback mechanism. Alternatively, NaCl and H2O2 may activate the same Ca(2+ permeable channel, which is expressed in different types of cells and/or activated via different signaling pathways.

Tris(2,2′-bipyridine-κ2 N,N′)cobalt(III) bis­[bis­(pyridine-2,6-dicarboxyl­ato-κ3 O 2,N,O 6)cobaltate(III)] perchlorate dimethyl­formamide hemisolvate 1.3-hydrate

Science.gov (United States)

Golenya, Irina A.; Boyko, Alexander N.; Kotova, Natalia V.; Haukka, Matti; Iskenderov, Turganbay S.

2012-01-01

In the title compound, [Co(C10H8N2)3][Co(C7H3NO4)2]2(ClO4)·0.5C3H7NO·1.3H2O, the CoIII atom in the complex cation is pseudoocta­hedrally coordinated by six N atoms of three chelating bipyridine ligands. The CoIII atom in the complex anion is coordinated by two pyridine N atoms and four carboxyl­ate O atoms of two doubly deprotonated pyridine-2,6-dicarboxyl­ate ligands in a distorted octa­hedral geometry. One dimethyl­formamide solvent mol­ecule and two water mol­ecules are half-occupied and one water mol­ecule is 0.3-occupied. O—H⋯O hydrogen bonds link the water mol­ecules, the perchlorate anions and the complex anions. π–π inter­actions between the pyridine rings of the complex anions are also observed [centroid–centroid distance = 3.804 (3) Å]. PMID:23125573

2-Amino-5-chloropyridinium trifluoroacetate

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Madhukar Hemamalini

2010-04-01

Full Text Available The asymmetric unit of the title salt, C5H6ClN2+·C2F3O2−, contains two independent 2-amino-5-chloropyridinium cations and two independent trifluoroacetate anions. The F atoms of both anions are disordered over two sets of positions, with occupancy ratios of 0.672 (12:0.328 (12 and 0.587 (15:0.413 (15. In the crystal, the cations and anions are linked via N—H...O and C—H...O hydrogen bonds, forming a two-dimensional network parallel to (001.

4,4′-Dichloro-2,2′-[(3aR,7aR/3aS,7aS-2,3,3a,4,5,6,7,7a-octahydro-1H-1,3-benzimidazole-1,3-diylbis(methylene]diphenol

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Michal Dušek

2010-10-01

Full Text Available Molecules of the the title compound, C21H24Cl2N2O2, are located on a twofold rotation axis, which passes through the C atom linking the two N atoms. Two intramolecular O—H...N hydrogen bonds were observed. In the crystal, non-classical intermolecular C—H...O hydrogen bonds link the molecules into chains along the a axis. The crystal studied was a racemic twin.

Crystal structures of 4-chloropyridine-2-carbonitrile and 6-chloropyridine-2-carbonitrile exhibit different intermolecular π-stacking, C—H...Nnitrile and C—H...Npyridine interactions

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Matthew J. Montgomery

2015-07-01

Full Text Available The two title compounds are isomers of C6H3ClN2 containing a pyridine ring, a nitrile group, and a chloro substituent. The molecules of each compound pack together in the solid state with offset face-to-face π-stacking, and intermolecular C—H...Nnitrile and C—H...Npyridine interactions. 4-Chloropyridine-2-carbonitrile, (I, exhibits pairwise centrosymmetric head-to-head C—H...Nnitrile and C—H...Npyridine interactions, forming one-dimensional chains, which are π-stacked in an offset face-to-face fashion. The intermolecular packing of the isomeric 6-chloropyridine-2-carbonitrile, (II, which differs only in the position of the chloro substituent on the pyridine ring, exhibits head-to-tail C—H...Nnitrile and C—H...Npyridine interactions, forming two-dimensional sheets which are π-stacked in an offset face-to-face fashion. In contrast to (I, the offset face-to-face π-stacking in (II is formed between molecules with alternating orientations of the chloro and nitrile substituents.

Fabrications of some kinds of 2-D frameworks consisting of nanosized polyoxomolybdate anion [Mo36O112(H2O)16]8- via condensation processes

International Nuclear Information System (INIS)

Eda, Kazuo; Iriki, Yuichi; Kawamura, Kenjiro; Ikuki, Takeshi; Hayashi, Masahiko

2007-01-01

We succeeded to prepare novel [Mo 36 O 112 (H 2 O) 16 ] 8- ({Mo 36 }) compounds by using 1,3-diamino-2-propanol (βOHC 3 -DA) and 1,3,5-tris(aminomethyl)benzene (MES-TA)+1,3-diaminopropane (C 3 -DA) as linkers, and determined their crystal structures. We have confirmed they have unique two-dimensional (2-D) molybdenum oxide frameworks, which are formed by condensation of {Mo 36 }s. Side-staggered arrays of {Mo 36 }s, connected in lying position by eight bridges per a {Mo 36 }, are formed in the compound with βOHC 3 -DA, while herringbone arrays of {Mo 36 }s, connected in standing position by four bridges per a {Mo 36 }, are built in the compound with MES-TA+C 3 -DA. The latter compound exhibited non-stoichiometric property, and its composition and cell parameters varied depending on the relative concentration of MES-TA in the mother solution. - Graphical abstract: The image shows a variety of 2-D molybdenum oxide frameworks consisting of nanosized polyoxometalate anion [Mo 36 O 112 (H 2 O) 16 ] 8- ({Mo 36 }), obtained by our fabrication techniques. The variations are expected to provide diversity in physical properties of the frameworks

(E-6-Amino-1,3-dimethyl-5-[(pyridin-2-ylmethylideneamino]pyrimidine-2,4(1H,3H-dione

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Irvin Booysen

2011-09-01

Full Text Available In the title compound, C12H13N5O2, a Schiff-base-derived chelate ligand, the non-aromatic heterocycle and its substituents essentially occupy one common plane (r.m.s. of fitted non-H atoms = 0.0503 Å. The N=C bond is E-configured. Intracyclic angles in the pyridine moiety cover the range 117.6 (2–124.1 (2°. Intra- and intermolecular N—H...N and N—H...O hydrogen bonds are observed in the crystal structure, as are intra- and intermolecular C—H...O contacts which, in total, connect the molecules into a three-dimensional network. The shortest ring-centroid-to-ring-centroid distance of 3.5831 (14 Å is between the two different types of six-membered rings.

Study of the reversible water vapour sorption process of MgSO4.7H2O and MgCl2.6H2O under the conditions of seasonal solar heat storage

NARCIS (Netherlands)

Ferchaud, C.; Zondag, H.A.; Veldhuis, J.B.J.; Boer, de R.

2012-01-01

The characterization of the structural, compositional and thermodynamic properties of MgSO4.7H2O and MgCl2.6H2O has been done using in-situ X-ray Diffraction and thermal analyses (TG/DSC) under practical conditions for seasonal heat storage (Tmax=150°C, p(H2O)=13 mbar). This study showed that these

[(E-2-(3,5-Dibromo-2-oxidobenzylideneamino-3-(4-hydroxyphenylpropionato-κ3O,N,O′](dimethylformamide-κOcopper(II

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Hong Liang

2008-04-01

Full Text Available In the title complex, [Cu(C16H11Br2NO4(C3H7NO]2, there are two unique molecules in the asymmetric unit. Each CuII atom is coordinated by two O atoms and one N atom from the tridentate ligand L2− [LH2 = (E-2-(3,5-dibromo-2-hydroxybenzylideneamino-2-(4-hydroxyphenylacetic acid] and the O atom of a dimethylformamide molecule to give a slightly distorted square-planar geometry. The two unique molecules form a dimer through weak C—H...O hydrogen bonds. In the dimer, the Cu...Cu distance is 3.712 (1 Å. In the crystal structure, molecules form a one-dimensional chain through C—H...O hydrogen bonds. These are further aggregated into a three-dimensional network by O—H...O and C—H...O hydrogen bonds.

(E-4-Chloro-N-[(E-2-methyl-3-phenylallylidene]aniline

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Jim Simpson

2009-02-01

Full Text Available The title Schiff base compound, C16H14ClN, adopts E configurations with respect to both the C=C and C=N bonds. The dihedral angle between the two aromatic rings is 53.27 (4°, while the plane through the C=C—C=N system is inclined at 9.06 (8° to the benzene ring and 44.92 (5° to the chlorobenzene ring. In the crystal structure, weak C—H...Cl and C—H...N hydrogen bonds stack the molecules down the a axis.

Neutron scattering studies on phase transitions in (CD3ND3)2CuCl4 and MnCl2.4H2O

International Nuclear Information System (INIS)

Steijger, J.J.M.

1982-10-01

In this thesis the results of neutron scattering experiments and measurements of the susceptibility on some compounds which display magnetic and/or structural phase transitions, are described. Following an introductory chapter, chapter 2 shows that neutron scattering can be used as a tool for unravelling problems in crystallographic and magnetic structure. The qualitative different scattering patterns for scatters are described. In chapters 3 and 4 an investigation on the layered ferromagnets (CH 3 NH 3 ) 2 CuCl 4 and (CD 3 ND 3 ) 2 CuCl 4 is described. In these materials the copper ions, which carry the magnetic moment, are more closely spaced in the ab-planes, and consequently the magnetic interactions in these planes are stronger than those in the direction perpendicular to these planes by about a factor of 10 5 . Chapter 5 presents a discussion and a calculation of demagnetizing and dipole fields. The second part of this thesis is concerned with the transition from the antiferromagnetic to the paramagnetic phase in MnCl 2 .4H 2 O in the presence of a magnetic field applied perpendicular to the preferred direction of the magnetic moments. The theory is reviewed in chapter 6 and in chapter 7 the correction procedure for inhomogeneous internal fields is applied to the measurements on MnCl 2 .4H 2 O. (Auth./C.F.)

Aqua{N-[1-(2-oxidophenylethylidene]-l-serinato}copper(II monohydrate

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Qin-Long Peng

2009-12-01

Full Text Available In the title compound, [Cu(C11H11NO4(H2O]·H2O, each CuII ion is four-coordinated by one N and two O atoms from the tridentate Schiff base ligand, and by one O atom from the coordinated water molecule in a distorted square-planar geometry. Intermolecular O—H...O hydrogen bonds link complex molecules and solvent water molecules into flattened columns propagated in [100].

(2E-3-(6-Chloro-2-methoxyquinolin-3-yl-1-(2-methyl-4-phenylquinolin-3-ylprop-2-en-1-one acetone monosolvate

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Edward R. T. Tiekink

2013-08-01

Full Text Available In the title solvate, C29H21ClN2O2·C3H6O, a prop-2-en-1-one bridge links two quinolinyl residues; the latter are almost perpendicular [dihedral angle = 78.27 (6°]. The dihedral angle between the quinonyl ring system and its pendant phenyl group is 59.78 (8°. A small twist in the bridging prop-2-en-1-one group is noted [O=C—C=C torsion angle = −10.6 (3°]. In the crystal, a three-dimensional architecture arises as a result of C—H...O and π–π stacking [centroid–centroid distances = 3.5504 (12–3.6623 (12 Å].

Crystal structures of 2-methoxyisoindoline-1,3-dione, 1,3-dioxoisoindolin-2-yl methyl carbonate and 1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-2-yl methyl carbonate: three anticonvulsant compounds

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Fortune Ezemobi

2014-12-01

Full Text Available The title compounds, C9H7NO3, (1, C10H7NO5, (2, and C14H9NO5, (3, are three potentially anticonvulsant compounds. Compounds (1 and (2 are isoindoline derivatives and (3 is an isoquinoline derivative. Compounds (2 and (3 crystallize with two independent molecules (A and B in their asymmetric units. In all three cases, the isoindoline and benzoisoquinoline moieties are planar [r.m.s. deviations are 0.021 Å for (1, 0.04 and 0.018 Å for (2, and 0.033 and 0.041 Å for (3]. The substituents attached to the N atom are almost perpendicular to the mean planes of the heterocycles, with dihedral angles of 89.7 (3° for the N—O—Cmethyl group in (1, 71.01 (4 and 80.00 (4° for the N—O—C(=OO—Cmethyl groups in (2, and 75.62 (14 and 74.13 (4° for the same groups in (3. In the crystal of (1, there are unusual intermolecular C=O...C contacts of 2.794 (1 and 2.873 (1 Å present in molecules A and B, respectively. There are also C—H...O hydrogen bonds and π–π interactions [inter-centroid distance = 3.407 (3 Å] present, forming slabs lying parallel to (001. In the crystal of (2, the A and B molecules are linked by C—H...O hydrogen bonds, forming slabs parallel to (10-1, which are in turn linked via a number of π–π interactions [the most significant centroid–centroid distances are 3.4202 (7 and 3.5445 (7 Å], forming a three-dimensional structure. In the crystal of (3, the A and B molecules are linked via C—H...O hydrogen bonds, forming a three-dimensional structure, which is consolidated by π–π interactions [the most significant inter-centroid distances are 3.575 (3 and 3.578 (3 Å].

5-[(E-(2-Hydroxybenzylideneamino]-1H-1,3-benzimidazole-2(3H-thione

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Hoong-Kun Fun

2011-01-01

Full Text Available There are two molecules in the asymmetric unit of the title compound, C14H11N3OS. In each, the benzimidazole ring system is essentially planar, with maximum deviations of 0.010 (2 and 0.006 (2 Å, and makes dihedral angles of 8.70 (9 and 13.75 (8°, respectively, with the hydroxy-substituted benzene rings. Each molecule adopts an E configuration about the central C=N double bond. In the crystal, the two independent molecules are connected via intermolecular N—H...S hydrogen bonds, forming dimers. Furthermore, the dimers are connected by N—H...O hydrogen bonds into molecular ribbons along the c axis. There is an intramolecular O—H...N hydrogen bond in each molecule, which generates an S(6 ring motif.

2,3-Dibromo-1-(4-chlorophenyl-3-(5-nitro-2-furylpropan-1-one

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Balakrishna Kalluraya

2010-12-01

Full Text Available In the title compound, C13H8Br2ClNO4, the linking –CHBr–CHBr– fragment is disordered over two orientations with refined site occupancies of 0.512 (11 and 0.488 (11. The dihedral angle between the furan ring and the phenyl ring is 21.86 (16°. In the crystal, the molecules are linked into [011] chains by intermolecular C—H...O hydrogen bonds.

catena-Poly[[copper(II-bis[μ-bis(3,5-dimethyl-1H-pyrazol-4-yl selenide

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Maksym Seredyuk

2009-11-01

Full Text Available In the title compound, {[Cu(C10H14N4Se2](ClO42}n, the CuII ion is located on a twofold rotation axis and has a tetragonally distorted square-planar geometry constituted by four N atoms. A pair of bis(3,5-dimethyl-1H-pyrazol-4-yl selenide (L ligands bridges the copper centers into a polymeric chain extending along [001]. The perchlorate anions are involved in intermolecular N—H...O hydrogen bonding, which links the chains into layers parallel to the bc plane.

Diaqua[N,N′-bis(2-pyridylmethylenepropane-1,3-diamine]manganese(II dibromide–aquabromido[N,N′-bis(2-pyridylmethylenepropane-1,3-diamine]manganese(II bromide–dibromido[N,N′-bis(2-pyridylmethylenepropane-1,3-diamine]manganese(II (1/2/1

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In-Chul Hwang

2009-01-01

Full Text Available There are three different MnII complexes in the asymmetric unit of the title compound, [Mn(C15H16N4(H2O2]Br2·2{[MnBr(C15H16N4(H2O]Br}·[MnBr2(C15H16N4]. In the neutral complex, the Mn2+ ion is six-coordinated in a distorted octahedral environment by four N atoms of the tetradentate ligand N,N′-bis(2-pyridylmethylenepropane-1,3-diamine (bppd and two bromide ligands. In the two cationic complexes, the Mn2+ ions are also six-coordinated in similar environments, but one Mn ion is coordinated by four N atoms of bppd, one Br atom and one O atom of a coordinating water molecule, whereas the other Mn ion is coordinated by four N atoms of bppd and two O atoms of water ligands. The complexes with two coordinated Br atoms or two H2O ligands are disposed about a twofold axis through Mn and C atoms with the special positions ({script{1over 2}}, y, 0 and (0, y, {script{1over 2}}, respectively. The compound displays intermolecular O—H...Br hydrogen bonding. There are intermolecular π–π interactions between adjacent pyridine rings, with centroid–centroid distances of 3.822 and 3.833 Å, and a C—H...O interaction is also present.

Methyl 4′,5-dichloro-2-hydroxy-4,6-dimethylbiphenyl-3-carboxylate

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Muhammad Adeel

2012-04-01

Full Text Available In the title compound, C16H14Cl2O3, the dihedral angle between the mean planes of the two benzene rings is 55.30 (5°. The methyl ester group lies within the ring plane due to an intramolecular O—H...O hydrogen bond [maximum deviation from the C8O2 mean plane is 0.0383 (13 Å]. In the crystal, molecules are held together by rather weak C—H...O hydrogen bonds.

2-(2-Hydroxy-3-methoxyphenyl-1H-benzimidazol-3-ium perchlorate

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Chuan Chen

2012-06-01

Full Text Available In the title molecular salt, C14H13N2O2+·ClO4−, the ring systems in the cation are almost coplanar [dihedral angle = 5.53 (13°]. Intramolecular N—H...O and O—H...O hydrogen bonds generate S(6 and S(5 rings, respectively. In the crystal, the two H atoms involved in the intramolecular hydrogen bonds also participate in intermolecular links to acceptor O atoms of the perchlorate anions. A simple intermolecular N—H...O bond also occurs. Together, these form a double-chain structure along [101].

35Cl/37Cl isotope effects in 103Rh NMR of [RhCln(H2O)6−n]3−n complex anions in hydrochloric acid solution as a unique ‘NMR finger-print’ for unambiguous speciation

International Nuclear Information System (INIS)

Geswindt, Theodor E.; Gerber, Wilhelmus J.; Brand, D. Jacobus; Koch, Klaus R.

2012-01-01

Graphical abstract: 35 Cl/ 37 Cl isotope effects in 103 Rh NMR as a unique ‘NMR-fingerprints’ leading to the unambiguous assignment of [RhCl n (H 2 O) 6−n ] 3−n (n = 3–6) complexes without reliance on accurate δ( 103 Rh) chemical shifts. Highlights: ► Direct 103 Rh NMR (19.11 MHz) spectroscopic method of speciation of [RhCl n (H 2 O) 6−n ] 3−n in HCl. ► 35 Cl/ 37 Cl isotope effects in 103 Rh NMR of [RhCl n (H 2 O) 6−n ] 3−n anions isotopologue and isotopomer induced 103 Rh NMR ‘finger-print’ for unambiguous identification. ► 103 Rh NMR identification of stereoisomers without a need for accurate chemical shifts. - Abstract: A detailed analysis of the 35 Cl/ 37 Cl isotope effects observed in the 19.11 MHz 103 Rh NMR resonances of [RhCl n (H 2 O) 6−n ] 3−n complexes (n = 3–6) in acidic solution at 292.1 K, shows that the ‘fine structure’ of each 103 Rh resonance can be understood in terms of the unique isotopologue and in certain instances the isotopomer distribution in each complex. These 35 Cl/ 37 Cl isotope effects in the 103 Rh NMR resonance of the [Rh 35/37 Cl 6 ] 3− species manifest only as a result of the statistically expected 35 Cl/ 37 Cl isotopologues, whereas for the aquated species such as for example [Rh 35/37 Cl 5 (H 2 O)] 2− , cis-[Rh 35/37 Cl 4 (H 2 O) 2 ] − as well as the mer-[Rh 35/37 Cl 3 (H 2 O) 3 ] complexes, additional fine-structure due to the various possible isotopomers within each class of isotopologues, is visible. Of interest is the possibility of the direct identification of stereoisomers cis-[RhCl 4 (H 2 O) 2 ] − , trans-[RhCl 4 (H 2 O) 2 ] − , fac-[RhCl 3 (H 2 O) 3 ] and mer-[RhCl 3 (H 2 O) 3 ] based on the 103 Rh NMR line shape, other than on the basis of their very similar δ( 103 Rh) chemical shift. The 103 Rh NMR resonance structure thus serves as a novel and unique ‘NMR-fingerprint’ leading to the unambiguous assignment of [RhCl n (H 2 O) 6−n ] 3−n complexes (n = 3–6

Separating NaCl and AlCl3·6H2O Crystals from Acidic Solution Assisted by the Non-Equilibrium Phase Diagram of AlCl3-NaCl-H2O(-HCl Salt-Water System at 353.15 K

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Huaigang Cheng

2017-08-01

Full Text Available Extracting AlCl3·6H2O from acid leaching solution through crystallization is one of the key processes to extracting aluminum from fly ash, coal gangue and other industrial solid wastes. However, the obtained products usually have low purity and a key problem is the lack of accurate data for phase equilibrium. This paper presented the non-equilibrium phase diagrams of AlCl3-NaCl-H2O (HCl salt-water systems under continuous heating and evaporation conditions, which were the main components of the acid leaching solution obtained through a sodium-assisted activation hydrochloric acid leaching process. The ternary system was of a simple eutonic type under different acidities. There were three crystalline regions; the crystalline regions of AlCl3·6H2O, NaCl and the mixture AlCl3·6H2O/NaCl, respectively. The phase diagram was used to optimize the crystallization process of AlCl3·6H2O and NaCl. A process was designed to evaporate and remove NaCl at the first stage of the evaporation process, and then continue to evaporate and crystallize AlCl3·6H2O after solid-liquid separation. The purities of the final salt products were 99.12% for NaCl and up to 97.35% for AlCl3·6H2O, respectively.

Ethyl 5-cyano-4-[2-(2,4-dichlorophenoxyacetamido]-1-phenyl-1H-pyrrole-3-carboxylate

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Jing Xu

2009-08-01

Full Text Available In the title compound, C22H17Cl2N3O4, the pyrrole ring and the 2,4-dichlorophenyl group form a dihedral angle of 8.14 (13°; the phenyl ring is twisted with respect to the pyrrole ring, forming a dihedral angle of 60.77 (14°. The C=O bond length is 1.213 (3 Å, indicating that the molecule is in the keto form, associated with a –CONH– group, and the amide group adopts the usual trans conformation. The molecule is stabilized by an intramolecular N—H...O hydrogen-bonding interaction. In the crystal, the stacked molecules exhibit intermolecular C—H...O and C—H...N hydrogen-bonding interactions.

1,4-Bis(4-chlorophenylseleno)-2,5-dimethoxybenzene

DEFF Research Database (Denmark)

Sørensen, Henning Osholm; Stuhr-Hansen, Nicolai

2009-01-01

The title compound, C20H16Cl2O2Se2, utilizes the symmetry of the crystallographic inversion center. Molecular chains are formed through symmetric C-H center dot center dot center dot Cl interactions around inversion centers, mimicking the commonly observed symmetric hydrogen-bonded dimer pattern...

(E-1-(2-Aminophenyl-3-(benzo[d][1,3]dioxol-5-ylprop-2-en-1-one

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Rodrigo Abonia

2016-12-01

Full Text Available The title chalcone (E-1-(2-aminophenyl-3-(benzo[d][1,3]dioxol-5-ylprop-2-en-1-one was obtained in 76% yield from a NaOH catalyzed Claisen–Schmidt condensation reaction between o-aminoacetophenone and piperonal. This product will be used as a key precursor for the development of an alternative route for the total synthesis of the alkaloid Graveoline. Single crystals of the title compound suitable for X-ray diffraction were grown via slow evaporation in ethanol at room temperature. A complete crystallographic study was performed in depth to unequivocally confirm its structure. The crystal structure of the title o-aminochalcone, C16H13NO3, shows two molecules per asymmetric unit (Z = 4 and adopts an E configuration about the C=C double bond. In the title compound, the mean plane of the non-H atoms of the central chalcone fragment C—C(O—C—C—C is as follow: [root-mean-square (r.m.s. deviation = 0.0210 Å for A–B and 0.0493 for C–D molecules]. In the crystal, molecules are linked by N–H...O and C–H...O, hydrogen bonds forming S(6, R22(6 and edge-fused R44(24rings along with C(18 chains running parallel to (110.

N-[5-Methyl-2-(2-nitrophenyl-4-oxo-1,3-thiazolidin-3-yl]pyridine-3-carboxamide monohydrate

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Mehmet Akkurt

2011-02-01

Full Text Available In the title compound, C16H14N4O4S·H2O, the benzene and pyridine rings make a dihedral angle of 85.8 (1°. Both enantiomers of the chiral title compound are statistically disordered over the same position in the unit cell. The methyl and carbonyl group attached to the stereogenic center (C5 of the thiazolidine ring were therefore refined with common site-occupation factors of 0.531 (9 and 0.469 (9, respectively, for each stereoisomer. In the crystal, intermolecular N—H...O, O—H...O and O—H...N hydrogen bonds link the molecules, forming a three-dimensional supramolecular network. The crystal structure further shows π–π stacking interactions [centroid–centroid distance = 3.5063 (13 Å] between the pyridine rings.

catena-Poly[[copper(II)-bis[μ-bis(3,5-dimethyl-1H-pyrazol-4-yl) selenide

Science.gov (United States)

Seredyuk, Maksym; Haukka, Matti; Pavlenko, Vadim A.; Fritsky, Igor O.

2009-01-01

In the title compound, {[Cu(C10H14N4Se)2](ClO4)2}n, the CuII ion is located on a twofold rotation axis and has a tetra­gonally distorted square-planar geometry constituted by four N atoms. A pair of bis(3,5-dimethyl-1H-pyrazol-4-yl) selenide (L) ligands bridges the copper centers into a polymeric chain extending along [001]. The perchlorate anions are involved in inter­molecular N—H⋯O hydrogen bonding, which links the chains into layers parallel to the bc plane. PMID:21578140

Study of the reversible water vapour sorption process of MgSO{sub 4}.7H{sub 2}O and MgCl{sub 2}.6H{sub 2}O under the conditions of seasonal solar heat storage

Energy Technology Data Exchange (ETDEWEB)

Ferchaud, C.J.; De Boer, R. [Eindhoven University of Technology, Department of Mechanical Engineering, Eindhoven (Netherlands); Zondag, H.A.; Veldhuis, J.B.J. [ECN Biomass and Energy Efficiency, Petten (Netherlands)

2012-08-15

The characterization of the structural, compositional and thermodynamic properties of MgSO{sub 4}.7H{sub 2}O and MgCl{sub 2}.6H{sub O} has been done for seasonal heat storage using in-situ X-ray Diffraction and thermal analyses (TG/DSC) under practical conditions for seasonal heat storage (T{sub max} = 150C, p(H{sub 2}O)=13 mbar). This study showed that these two materials release heat after a dehydration/hydration cycle with energy densities of 0.38 GJ/m{sup 3} for MgSO{sub 4}.7H{sub 2}O and 0.71 GJ/m{sup 3} MgCl{sub 2}.6H{sub 2}O. The low heat release found for MgSO{sub 4}.7H2O is mainly attributed to the amorphization of the material during the dehydration performed at 13 mbar which reduces its sorption capacity during the rehydration. MgCl{sub 2}.6H{sub 2}O presents a high energy density which makes this material interesting for the seasonal heat storage in domestic applications. This material would be able to fulfil the winter heat demand of a passive house estimated at 6 GJ with a packed bed reactor of 8.5 m{sup 3}. However, a seasonal heat storage system based on the water vapour sorption process in MgCl{sub 2}.6H{sub 2}O should be carefully set with a restricted temperature of 40C for the hydration reaction to avoid the liquefaction of the material at ambient temperature which limits its performances for long term storage.

Hydrothermal syntheses, structural, Raman, and luminescence studies of Cm[M(CN)2]3.3H2O and Pr[M(CN)2]3.3H2O (M=Ag, Au)

International Nuclear Information System (INIS)

Assefa, Zerihun; Haire, Richard G.; Sykora, Richard E.

2008-01-01

We have prepared Cm[Au(CN) 2 ] 3 .3H 2 O and Cm[Ag(CN) 2 ] 3 .3H 2 O as a part of our continuing investigations into the chemistry of the 5f-elements' dicyanometallates. Single crystals of Cm[Au(CN) 2 ] 3 .3H 2 O were obtained from the reaction of CmCl 3 and KAu(CN) 2 under mild hydrothermal conditions. Due to similarities in size, the related praseodymium compounds were also synthesized and characterized for comparison with the actinide systems. The compounds crystallize in the hexagonal space group P6 3 /mcm, where the curium and the transition metals interconnect through cyanide bridging. Crystallographic data (Mo Kα, λ=0.71073 A): Cm[Au(CN) 2 ] 3 .3H 2 O (1), a=6.6614(5) A, c=18.3135(13) A, V=703.77(9), Z=2; Pr[Au(CN) 2 ] 3 .3H 2 O (3), a=6.6662(8) A, c=18.497(3) A, V=711.83(17), Z=2; Pr[Ag(CN) 2 ] 3 .3H 2 O (4), a=6.7186(8) A, c=18.678(2) A, V=730.18(14), Z=2. The Cm 3+ and/or Pr 3+ ions are coordinated to six N-bound CN - groups resulting in a trigonal prismatic arrangement. Three oxygen atoms of coordinated water molecules tricap the trigonal prismatic arrangement providing a coordination number of nine for the f-elements. The curium ions in both compounds exhibit a strong red emission corresponding to the 6 D 7/2 → 8 S 7/2 transition. This transition is observed at 16,780 cm -1 , with shoulders at 17,080 and 16,840 cm -1 for the Ag complex, while the emission is red shifted by ∼100 cm -1 in the corresponding gold complex. The Pr systems also provide well-resolved emissions upon f-f excitation. - Graphical abstract: Coordination polymeric compounds between a trans-plutonium element, curium and transition metal ions, gold(I) and silver(I), were prepared using the hydrothermal synthetic procedure. The curium ion and the transition metals are interconnected through cyanide bridging. The Cm ion has a tricapped trigonal prismatic coordination environment with coordination number of nine. Detail photoluminescence studies of the complexes are also reported

Ruthenium(II) carbonyl compounds with the 4'-chloro-2,2':6',2''-terpyridine ligand.

Science.gov (United States)

Tatikonda, Rajendhraprasad; Haukka, Matti

2017-04-01

Two ruthenium carbonyl complexes with the 4'-chloro-2,2':6',2''-terpyridine ligand (tpy-Cl, C 15 H 10 ClN 3 ), i.e. [RuCl(tpy-Cl)(CO) 2 ][RuCl 3 (CO) 3 ] (I) [systematic name: cis -di-carbonyl-chlorido(4'-chloro-2,2':6',2''-terpyridine-κ 3 N )ruthenium(II) fac -tricarbonyltri-chlorido-ruthenate(II)], and [RuCl 2 (tpy-Cl)(CO) 2 ] (II) [ cis -dicarbonyl- trans -di-chlorido(4'-chloro-2,2':6',2''-terpyridine-κ 2 N 1 , N 1' )ruthenium(II)], were synthesized and characterized by single-crystal X-ray diffraction. The Ru II atoms in both centrosymmetric structures (I) and (II) display similar, slightly distorted octa-hedral coordination spheres. The coordination sphere in the complex cation in compound (I) is defined by three N atoms of the tridentate tpy-Cl ligand, two carbonyl carbon atoms and one chlorido ligand; the charge is balanced by an octa-hedral [Ru(CO) 3 Cl 3 ] - counter-anion. In the neutral compound (II), the tpy-Cl ligand coordinates to the metal only through two of its N atoms. The coordination sphere of the Ru II atom is completed by two carbonyl and two chlorido ligands. In the crystal structures of both (I) and (II), weak C-H⋯Cl inter-actions are observed.

Apparent molar volumes for dilute solutions of NaClO4 and [Co(en) 3](ClO4)3 in D2O and H2O at 278-318 K

International Nuclear Information System (INIS)

Bottomley, G.A.; Glossop, L.G.

1981-01-01

Apparent molar volumes for dilute solutions of NaClO 4 and [Co(en) 3 ](ClO 4 ) 3 in D 2 O and H 2 O were measured by using a dilatometry technique at 278, 298 and 318K. Comparison of limiting slopes with the Debye-Huckel predictions from the dielectric constant and compressibility of H 2 O and D 2 O is complicated by ion pairing. The apparent molar volumes for NaClO 4 were less in D 2 O than in H 2 O. The complex [Co(en) 3 ](ClO 4 ) 3 when studied in D 2 O had its amine protons exchanged by deuterium; this did not allow a direct comparison of the apparent molar volumes of the protonated complex in each solvent system, but revealed a large isotope effect. The apparent molar volumes of the [Co(en) 3 ](ClO 4 ) 3 showed a much larger temperature dependence than that of NaClO 4

5-Isobutyl-4-phenylsulfonyl-1H-pyrazol-3(2H-one

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M. Venkatesh

2010-12-01

Full Text Available The title compound, C13H16N2O3S, consists of two crystallographically independent molecules with similar geometries and exists in a keto form, the C=O bond lengths being 1.267 (2 and 1.254 (2 Å. In both molecules, the pyrazole rings are approximately planar, with maximum deviations of 0.017 (2 and 0.010 (2 Å, and the dihedral angles between the pyrazole and phenyl rings are 83.63 (11 and 70.07 (12°. In one molecule, an intramolecular C—H...O hydrogen bond with an S(6 ring motif is observed. In the crystal, intermolecular N—H...O and C—H...O hydrogen bonds link the molecules into two-dimensional networks parallel to the ab plane.

6-Bromo-1,3-di-2-propynyl-1H-imidazo[4,5-b]pyridin-2(3H-one

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S. Dahmani

2010-04-01

Full Text Available The room-temperature reaction of propargyl bromide and 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one in dimethylformamide yields the title compound, C12H8BrN3O, which features nitrogen-bound propynyl substituents. The imidazopyridine fused ring is almost planar (r.m.s. deviation = 0.011 Å; the propynyl chains point in opposite directions relative to the fused ring. One acetylenic H atom is hydrogen bonded to the carbonyl O atom of an inversion-related molecule, forming a dimer; adjacent dimers are linked by a second acetylene–pyridine C—H...N interaction, forming a layer motif.

Algal toxicity of the alternative disinfectants performic acid (PFA), peracetic acid (PAA), chlorine dioxide (ClO2) and their by-products hydrogen peroxide (H2O2) and chlorite (ClO2-)

DEFF Research Database (Denmark)

Chhetri, Ravi Kumar; Baun, Anders; Andersen, Henrik Rasmus

2017-01-01

Environmental effect evaluation of disinfection of combined sewer overflow events with alternative chemical disinfectants requires that the environmental toxicity of the disinfectants and the main by-products of their use are known. Many disinfectants degrade quickly in water which should......: performic acid (PFA), peracetic acid (PAA) and chlorine dioxide (ClO2) as well as two by-products of their use: hydrogen peroxide (H2O2) and chlorite. All of the five chemicals investigated showed clear toxicity to the algae with well-defined dose response curves. The EC50 values ranged from 0.16 to 2.9 mg...

Simple preparations of Pd6Cl12, Pt6Cl12, and Qn[Pt2Cl8+n], n=1, 2 (Q=TBA+, PPN+) and structural characterization of [TBA][Pt2Cl9] and [PPN]2[Pt2Cl10].C7H8.

Science.gov (United States)

Dell'Amico, Daniela Belli; Calderazzo, Fausto; Marchetti, Fabio; Ramello, Stefano; Samaritani, Simona

2008-02-04

The hexanuclear Pd6Cl12, i.e., the crystal phase classified as beta-PdCl2, was obtained by reacting [TBA]2[Pd2Cl6] with AlCl3 (or FeCl3) in CH2Cl2. The action of AlCl3 on PtCl42-, followed by digestion of the resulting solid in 1,2-C2H4Cl2 (DCE), CHCl3, or benzene, produced Pt6Cl12.DCE, Pt6Cl12.CHCl3, or Pt6Cl12.C6H6, respectively. Treating [TBA]2[PtCl6] with a slight excess of AlCl3 afforded [TBA][Pt2Cl9], whose anion was established crystallographically to be constituted by two "PtCl6" octahedra sharing a face. Dehydration of H2PtCl6.nH2O with SOCl2 gave an amorphous compound closely analyzing as PtCl4, reactive with [Q]Cl in SOCl2 to yield [Q][Pt2Cl9] or [Q]2[Pt2Cl10], depending on the [Q]Cl/Pt molar ratio (Q=TBA+, PPN+). A single-crystal X-ray diffraction study has shown [PPN]2[Pt2Cl10].C7H8 to contain dinuclear anions formed by two edge-sharing PtCl6 octahedra.

Intermolecular C-H···O, Cl···Cl and π-π interactions in the 2-dichloromethyl derivative of vitamin K3.

Science.gov (United States)

Soave, Raffaella; Colombo, Pietro

2013-12-15

The title 1,4-naphthoquinone, 2-dichloromethyl-3-methyl-1,4-dihydronaphthalene-1,4-dione, C12H8Cl2O2, is a chlorinated derivative of vitamin K3, which is a synthetic compound also known as menadione. Molecules of (I) are planar and lie on a crystallographic mirror plane (Z' = 0.5) in the space group Pnma. They are connected to each other by C-H···O hydrogen bonds, forming two-dimensional layers parallel to the ac plane. In addition, Cl···Cl and π-π interactions link adjacent molecules in different layers, thus forming zigzag ribbons along the b axis, such that a three-dimensional architecture is generated.

N-Cyclohexyl-2-(5-fluoro-1H-indol-3-yl-2-oxoacetamide

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Dan-Li Tian

2011-07-01

Full Text Available In title compound, C16H17FN2O2, the cyclohexane ring adopts a chair conformation.. The crystal packing is stabilized by weak π–π stacking interactions [centroid–centroid distance = 3.503 (5 Å] and intermolecular C—H...O, N—H...O and N—H...F hydrogen-bond interactions.

Magnetic structure and phase transitions of Co1-xMnxCl2.2H2O and Co1-xMnxCl2.2D2O

International Nuclear Information System (INIS)

Brueckel, T.; Lippert, M.; Kubo, H.; Zenmyo, K.; Mayer, H.M.; Pfeiffer, F.; Hohlwein, D.; Krimmel, A.

1995-01-01

We present neutron diffraction results of the magnetic structure, phase transitions and magnetic short-range order of Co 1-x Mn x Cl 2 .2H 2 O/D 2 O single crystals. For samples in an intermediate composition range, where a spin glass phase exists, we found the coexistence of spin glass and long-range antiferromagnetic order. ((orig.))

catena-Poly[[aquabis[N-(pyridin-3-ylisonicotinamide-κN1]copper(II]-μ-fumarato-κ2O1:O4

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Sultan H. Qiblawi

2012-12-01

Full Text Available In the title compound, [Cu(C4H2O4(C11H9N3O2(H2O]n, CuII ions on crystallographic twofold rotation axes are coordinated in a square pyramidal environment by two trans O atoms belonging to two monodentate fumarate anions, two trans isonicotinamide pyridyl N-donor atoms from monodentate, pendant 3-pyridylisonicotinamide (3-pina ligands, and one apical aqua ligand, also sited on the crystallographic twofold rotation axis. The exobidentate fumarate ligands form [Cu(fumarate(3-pina2(H2O]n coordination polymer chains that are arranged parallel to [001]. In the crystal, these polymeric chains are anchored into supramolecular layers parallel to (100 by O—H...O hydrogen bonds between aqua ligands and unligating fumarate O atoms, and N—H...O(=C hydrogen bonds between 3-pina ligands. In turn, the layers aggregate by weak C—H...N and C—H...O hydrogen bonds, affording a three-dimensional network.

Crystal structure of {2-[({2-[(2-aminoethylamino]ethyl}iminomethyl]-6-hydroxyphenolato-κ4N,N′,N′′,O1}(nitrato-κOcopper(II ethanol 0.25-solvate

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Shabana Noor

2015-11-01

Full Text Available In the crystal structure of the title mononuclear CuII complex, [Cu(C11H16N3O2(NO3]·0.25C2H5OH, the complex molecules are linked by N—H...O and O—H...O hydrogen bonds, forming a dimer with an approximate non-crystallographic twofold rotation axis of symmetry. In the monomeric unit, the Cu2+ ion exhibits a distorted square-pyramidal configuration, whereby the anionic [HL]− Schiff base ligand binds in a tetradentate fashion via the O and the three N atoms which all are approximately coplanar. The O atom of a nitrate anion occupies the fifth coordination site, causing the CuII atom to move slightly out of the approximate basal plane toward the bound nitrate group. The structure exhibits disorder of the ethanol solvent molecule.

2-Phenylimidazolium hemi(benzene-1,3-dicarboxylate monohydrate

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Wen-Yu Zhang

2011-08-01

Full Text Available The asymmetric unit of the title compound, C9H9N2+·0.5C8H4O4−·H2O, contains one 2-phenylimidazolium cation, half a benzene-1,3-dicarboxylate anion and one water molecule. In the crystal, components are connected by N—H...O and O—H...O hydrogen-bonding interactions into a three-dimensional network.

μ-Carbonato-κ(4) O,O':O',O''-bis-{[2'-(di-tert-butyl-phosphan-yl)biphenyl-2-yl-κ(2) P,C (1)]palladium(II)} dichloro-methane monosolvate.

Science.gov (United States)

Muller, Alfred; Holzapfel, Cedric W

2012-12-01

The title compound, [(μ2-CO3){Pd(P(t-C4H9)2(C12H8)}2]·CH2Cl2, the first CO3-bridged palladium dimer complex reported to date, was obtained while preparing the Pd(0) complex with (2-biphen-yl)P( (t) Bu)2. In the crystal, each palladium dimer is accompanied by a dichloro-methane solvent mol-ecule. Coordination of the carbonate and chelated phosphane ligands gives distorted square-planar environments at the Pd atoms. Important geometrical parameters include Pd-P(av.) = 2.2135 (4) Å, Pd-C(av.) = 1.9648 (16) Å and P-Pd-C = 84.05 (5) and 87.98 (5)°, and O-Pd-O' = 60.56 (4) and 61.13 (4)°. Bonding with the carbonate O atoms shows values of 2.1616 (11) and 2.1452 (11) Å for the Pd-O-Pd bridge, whereas other Pd-O distances are slightly longer at 2.2136 (11) and 2.1946 (11) Å. One of the tert-butyl groups is disordered over two set of sites with an occupancy ratio of 0.723 (6):0.277 (6). Weak C-H⋯O interactions are observed propagating the molecules along the [100] direction.

Ruthenium(II carbonyl compounds with the 4′-chloro-2,2′:6′,2′′-terpyridine ligand

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Rajendhraprasad Tatikonda

2017-04-01

Full Text Available Two ruthenium carbonyl complexes with the 4′-chloro-2,2′:6′,2′′-terpyridine ligand (tpy-Cl, C15H10ClN3, i.e. [RuCl(tpy-Cl(CO2][RuCl3(CO3] (I [systematic name: cis-dicarbonylchlorido(4′-chloro-2,2′:6′,2′′-terpyridine-κ3Nruthenium(II fac-tricarbonyltrichloridoruthenate(II], and [RuCl2(tpy-Cl(CO2] (II [cis-dicarbonyl-trans-dichlorido(4′-chloro-2,2′:6′,2′′-terpyridine-κ2N1,N1′ruthenium(II], were synthesized and characterized by single-crystal X-ray diffraction. The RuII atoms in both centrosymmetric structures (I and (II display similar, slightly distorted octahedral coordination spheres. The coordination sphere in the complex cation in compound (I is defined by three N atoms of the tridentate tpy-Cl ligand, two carbonyl carbon atoms and one chlorido ligand; the charge is balanced by an octahedral [Ru(CO3Cl3]− counter-anion. In the neutral compound (II, the tpy-Cl ligand coordinates to the metal only through two of its N atoms. The coordination sphere of the RuII atom is completed by two carbonyl and two chlorido ligands. In the crystal structures of both (I and (II, weak C—H...Cl interactions are observed.

meso-4,4′-Difluoro-2,2′-{[(3aR,7aS-2,3,3a,4,5,6,7,7a-octahydro-1H-1,3-benzimidazole-1,3-diyl]bis(methylene}diphenol

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Augusto Rivera

2013-02-01

Full Text Available In the crystal structure of the title compound, C21H24F2N2O2, there are two intramolecular O—H...N hydrogen bonds involving the N atoms of the imidazolidine ring and the hydroxy groups. The crystal studied was a meso compound obtained by the reaction of the aminal (2S,7R,11S,16R-1,8,10,17-tetraazapentacyclo[8.8.1.18,17.02,7.011,16]cosane with 4-fluorophenol. The imidazolidine ring has a twisted conformation with a CH—CH—N—CH2 torsion angle of 44.99 (14° and, surprisingly, the lone pairs of the N atoms are disposed in a syn isomerism, making the title compound an exception to the typical `rabbit-ear effect' in 1,2-diamines. In the crystal, molecules are linked via C—H...F hydrogen bonds, forming chains along the c-axis direction. These chains are linked via another C—H...F hydrogen bond, forming a three-dimensional network.

Fingerprints of field-induced Berezinskii–Kosterlitz–Thouless transition in quasi-two-dimensional S=1/2 Heisenberg magnets Cu(en)(H2O)2SO4 and Cu(tn)Cl2

International Nuclear Information System (INIS)

Baranová, Lucia; Orendáčová, Alžbeta; Čižmár, Erik; Tarasenko, Róbert; Tkáč, Vladimír; Orendáč, Martin; Feher, Alexander

2016-01-01

Organo-metallic compounds Cu(en)(H 2 O) 2 SO 4 (en=C 2 H 8 N 2 ) and Cu(tn)Cl 2 (tn=C 3 H 10 N 2 ) representing S=1/2 quasi-two-dimensional Heisenberg antiferromagnets with an effective intra-layer exchange coupling J/k B ≈3 K, have been examined by specific heat measurements at temperatures down to nominally 50 mK and magnetic fields up to 14 T. A comparative analysis of magnetic specific heat in zero magnetic field revealed nearly identical contribution of short-range magnetic correlations and significant differences were observed at lowest temperatures. A phase transition to long-range order was observed in Cu(en)(H 2 O) 2 SO 4 at T C =0.9 K while hidden in Cu(tn)Cl 2 . A response of both compounds to the application of magnetic field has rather universal features characteristic for a field-induced Berezinskii–Kosterlitz–Thouless transition theoretically predicted for ideal two-dimensional magnets. - Highlights: • Magnetic specific heat of Cu(en)(H 2 O) 2 SO 4 (1) and Cu(tn)Cl 2 (2) was analysed. • In zero magnetic field, (1) and (2) behave as quasi-two-dimensional magnets. • We observed universal thermodynamic response of (1) and (2) to applied field. • Features of field-induced Berezinskii–Kosterlitz–Thouless transition were detected.

Isolation and characterization of ScGluD2, a new sugarcane beta-1,3-glucanase D family gene induced by Sporisorium scitamineum, ABA, H2O2, NaCl, and CdCl2 stresses

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Yachun Su

2016-09-01

Full Text Available Beta-1,3-glucanases (EC 3.2.1.39, commonly known as pathogenesis-related (PR proteins, play an important role not only in plant defense against fungal pathogens but also in plant physiological and developmental processes. However, only a limited number of sugarcane beta-1,3-glucanase genes have been isolated. In the present study, we identified and characterized a new beta-1,3-glucanase gene ScGluD2 (GenBank Acc No. KF664181 from sugarcane. An X8 domain was present at the C terminal region of ScGluD2, suggesting beta-1,3-glucan-binding function. Phylogenetic analysis showed that the predicted ScGluD2 protein was classified into subfamily D beta-1,3-glucanase. Localization of the ScGluD2 protein in the plasma membrane was determined by tagging it with green fluorescent protein. The expression of ScGluD2 was more up-regulated in sugarcane smut-resistant cultivars in the early stage (1 d or 3 d than in the susceptible ones after being challenged by the smut pathogen, revealing that ScGluD2 may be involved in defense against the invasion of Sporisorium scitamineum. Transient overexpression of ScGluD2 in Nicotiana benthamiana leaves induced a defense response and exhibited antimicrobial action on the tobacco pathogens Pseudomonas solanacearum and Botrytis cinerea, further demonstrating that ScGluD2 was related to the resistance to plant pathogens. However, the transcripts of ScGluD2 partially increased (12 h under NaCl stress, and were steadily up-regulated from 6 h to 24 h upon ABA, H2O2, and CdCl2 treatments, suggesting that ABA may be a signal molecule regulating oxidative stress and play a role in the salt and heavy metal stress-induced stimulation of ScGluD2 transcripts. Taken together, ScGluD2, a novel member of subfamily D beta-1,3-glucanase, was a stress-related gene of sugarcane involved in plant defense against smut pathogen attack and salt and heavy metal stresses.

Preparation of Zr(Mo,W)2O8 with a larger negative thermal expansion by controlling the thermal decomposition of Zr(Mo,W)2(OH,Cl)2∙2H2O.

Science.gov (United States)

Petrushina, Mariya Yu; Dedova, Elena S; Filatov, Eugeny Yu; Plyusnin, Pavel E; Korenev, Sergei V; Kulkov, Sergei N; Derevyannikova, Elizaveta A; Sharafutdinov, Marat R; Gubanov, Alexander I

2018-03-28

Solid solutions of Zr(Mo,W) 2 O 7 (OH,Cl) 2 ∙2H 2 O with a preset ratio of components were prepared by a hydrothermal method. The chemical composition of the solutions was determined by energy dispersive X-ray spectroscopy (EDX). For all the samples of ZrMo x W 2-x O 7 (OH,Cl) 2 ∙2H 2 O (x = 0.0, 0.2, 0.4, 0.6, 0.8, 1.0, 1.2, 1.4, 1.6, 1.8, and 2.0), TGA and in situ powder X-ray diffraction (PXRD) studies (300-1100 K) were conducted. For each case, the boundaries of the transformations were determined: Zr(Mo,W) 2 O 7 (OH,Cl) 2 ∙2H 2 O → orthorhombic-ZrMo x W 2-x O 8 (425-525 K), orthorhombic-ZrMo x W 2-x O 8  → cubic-ZrMo x W 2-x O 8 (700-850 K), cubic-ZrMo x W 2-x O 8  → trigonal-ZrMo x W 2-x O 8 (800-1050 K for x > 1) and cubic-ZrMo x W 2-x O 8  → oxides (1000-1075 K for x ≤ 1). The cell parameters of the disordered cubic-ZrMo x W 2-x O 8 (space group Pa-3) were measured within 300-900 K, and the thermal expansion coefficients were calculated: -3.5∙10 -6  - -4.5∙10 -6  K -1 . For the ordered ZrMo 1.8 W 0.2 O 8 (space group P2 1 3), a negative thermal expansion (NTE) coefficient -9.6∙10 -6  K -1 (300-400 K) was calculated. Orthorhombic-ZrW2O 8 is formed upon the decomposition of ZrW 2 O 7 (OH,Cl) 2 ∙2H 2 O within 500-800 K.

Exergetic and energetic comparison of LiCl-H_2O and LiBr-H_2O working pairs in a solar absorption cooling system

International Nuclear Information System (INIS)

Bellos, Evangelos; Tzivanidis, Christos; Antonopoulos, Kimon A.

2016-01-01

Highlights: • Two working pairs (LiCl-H_2O and LiBr-H_2O) are examined in a solar absorption chiller. • The examined single effect absorption chiller is driven by flat plate collectors. • The system is analyzed energetically and energetically for 3 ambient temperatures. • LiCl-H_2O performs better than LiBr-H_2O in all the examined cases. • The optimum operating temperature is lower for the case of pair LiCl-H_2O. - Abstract: The objective of this study is to investigate the use of an alternative working pair in a solar absorption cooling system. LiCl-H_2O is the new examined pair and it is compared energetically and exegetically with the conventional pair LiBr-H_2O, which is the most usual in air-conditioning applications. The simplest solar cooling system is analyzed in order to focus in the comparison between these working fluids. Specifically, flat plate collectors, coupled with a storage tank, feed the single effect absorption chiller which produces 250 kW cooling at 10 °C. The two pairs are examined parametrically for various heat source temperature levels and for three ambient temperature levels (25 °C, 30 °C and 35 °C). The minimization of the collecting area, which means maximum exergetic efficiency, is the optimization goal in every case. The final results show that LiCl-H_2O pair performs better in all cases by giving greater exergetic efficiency. More specifically, about 8% lower collecting area is required to cover the demanded cooling load with this working pair. Another interesting result is that the optimum heat source temperature for the LiCl-H_2O is roughly lower than the respective for the LiBr-H_2O. The system is analyzed in steady state with the commercial software Engineering Equator Solver (EES).

Phase transitions and molecular motions in [Ni(ND3)6](ClO4)2

International Nuclear Information System (INIS)

Migdal-Mikuli, Anna; Mikuli, Edward; Gorska, Natalia; Kowalska, Aneta; Ulanski, Jacek

2004-01-01

[Ni(ND 3 ) 6 ](ClO 4 ) 2 has three solid phases between 100 and 300 K. The phase transitions temperatures at heating (T C1 h =164.1 K and T C2 h =145.1 K) are shifted, as compared to the non-deuterated compound, towards the lower temperature of ca. 8 and 5 K, respectively. The ClO 4 - anions perform fast, picosecond, isotropic reorientation with the activation energy of 6.6 kJ mol -1 , which abruptly slow down at T C1 c phase transition, during sample cooling. The ND 3 ligands perform fast uniaxial reorientation around the Ni-N bond in all three detected phases, with the effective activation energy of 2.9 kJ mol -1 . The reorientational motion of ND 3 is only slightly distorted at the T C1 phase transition due to the dynamical orientational order-disorder process of anions. The low value of the activation energy for the ND 3 reorientation suggests that this reorientation undergoes the translation-rotation coupling, which makes the barrier to the rotation of the ammonia ligands not constant but fluctuating. The phase polymorphism and the dynamics of the molecular reorientations of the title compound are similar but not quite identical with these of the [Ni(NH 3 ) 6 ](ClO 4 ) 2

2-(4-Fluoroanilino-3-(2-hydroxyethylquinazolin-4(3H-one

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2009-03-01

Full Text Available The molecular and crystal structures of the title compound, C16H14FN3O2, are stabilized by intramolecular N—H...O and intermolecular O—H...O hydrogen bonds. The existence of non-classical intramolecular C—H...N hydrogen bonds provides a dihedral angle between the fluoro-substituted benzene and pyrimidinone rings of 7.9 (1°.

Nd2(SeO3)2(SeO4) . 2H2O - a mixed-valence compound containing selenium in the oxidation states +IV and +VI

International Nuclear Information System (INIS)

Berdonosov, P.S.; Dityat'yev, O.A.; Dolgikh, V.A.; Schmidt, P.; Ruck, Michael; Lightfoot, P.

2004-01-01

Pale pink crystals of Nd 2 (SeO 3 ) 2 (SeO 4 ) . 2H 2 O were synthesized under hydrothermal conditions from H 2 SeO 3 and Nd 2 O 3 at about 200 C. X-ray diffraction on powder and single-crystals revealed that the compound crystallizes with the monoclinic space group C 2/c (a = 12.276(1) A, b = 7.0783(5) A, c = 13.329(1) A, β = 104.276(7) ). The crystal structure of Nd 2 (SeO 3 ) 2 (SeO 4 ) . 2H 2 O is an ordered variant of the corresponding erbium compound. Eight oxygen atoms coordinate the Nd III atom in the shape of a bi-capped trigonal prism. The oxygen atoms are part of pyramidal (Se IV O 3 ) 2- groups, (Se VI O 4 ) 2- tetrahedra and water molecules. The [NdO 8 ] polyhedra share edges to form chains oriented along [010]. The selenate ions link these chains into layers parallel to (001). The layers are interconnected by the selenite ions into a three-dimensional framework. The dehydration of Nd 2 (SeO 3 ) 2 (SeO 4 ) . 2H 2 O starts at 260 C. The thermal decomposition into Nd 2 SeO 5 , SeO 2 and O 2 at 680 C is followed by further loss of SeO 2 leaving cubic Nd 2 O 3 . (Abstract Copyright [2004], Wiley Periodicals, Inc.) [de

Two-dimensional H2O-Cl2 and H2O-Br2 potential surfaces: an ab initio study of ground and valence excited electronic states.

Science.gov (United States)

Hernandez-Lamoneda, Ramón; Rosas, Victor Hugo Uc; Uruchurtu, Margarita I Bernal; Halberstadt, Nadine; Janda, Kenneth C

2008-01-10

All electron ab initio calculations for the interaction of H2O with Cl2 and Br2 are reported for the ground state and the lowest triplet and singlet Pi excited states as a function of both the X-X and O-X bond lengths (X = Cl or Br). For the ground state and lowest triplet state, the calculations are performed with the coupled cluster singles, doubles, and perturbative triple excitation level of correlation using an augmented triple-zeta basis set. For the 1Pi state the multireference average quadratic coupled cluster technique was employed. For several points on the potential, the calculations were repeated with the augmented quadruple-zeta basis set. The ground-state well depths were found to be 917 and 1,183 cm-1 for Cl2 and Br2, respectively, with the triple-zeta basis set, and they increased to 982 and 1,273 cm-1 for the quadruple-zeta basis set. At the geometry of the ground-state minimum, the lowest energy state corresponding to the unperturbed 1Pi states of the halogens increases in energy by 637 and 733 cm-1, respectively, relative to the ground-state dissociation limit of the H2O-X2 complex. Adding the attractive ground-state interaction energy to that of the repulsive excited state predicts a blue-shift, relative to that of the free halogen molecules, of approximately 1,600 cm-1 for H2O-Cl2 and approximately 2,000 cm-1 for H2O-Br2. These vertical blue-shifts for the dimers are greater than the shift of the band maximum upon solvation of either halogen in liquid water.

2-[3-(4-Methoxyphenyl-1-phenyl-1H-pyrazol-5-yl]phenol

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2009-03-01

Full Text Available The title compound, C22H18N2O2, was derived from 1-(2-hydroxyphenyl-3-(4-methoxyphenylpropane-1,3-dione. The central pyrazole ring forms dihedral angles of 16.83 (5, 48.97 (4 and 51.68 (4°, respectively, with the methoxyphenyl, phenyl and hydroxyphenyl rings. The crystal packing is stabilized by O—H...N hydrogen bonding.

5-(4-Fluorophenyl-2,2,6-trimethyl-4H-1,3-dioxin-4-one

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Julio Zukerman-Schpector

2009-07-01

Full Text Available The 1,3-dioxine ring in the title compound, C13H13FO3, is in a half-boat conformation with the methyl-bonded C atom 0.612 (2 Å out of the plane defined by the remaining five atoms.

Ethyl (Z-2-(4-chlorobenzylidene-3-oxobutanoate

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Shaaban K. Mohamed

2011-02-01

Full Text Available The C=C double-bond in the title compound, C13H13ClO3, has a Z configuration. The aliphatic substituents at one end of the double bond, i.e. the CH3CO– and C2H5O2C– groups, are aligned at 82.1 (3° with respect to each other.

Tyrphostin AG-related compounds attenuate H2O2-induced TRPM2-dependent and -independent cellular responses.

Science.gov (United States)

Yamamoto, Shinichiro; Toda, Takahiro; Yonezawa, Ryo; Negoro, Takaharu; Shimizu, Shunichi

2017-05-01

TRPM2 is a Ca 2+ -permeable channel that is activated by H 2 O 2 . TRPM2-mediated Ca 2+ signaling has been implicated in the aggravation of inflammatory diseases. Therefore, the development of TRPM2 inhibitors to prevent the aggravation of these diseases is expected. We recently reported that some Tyrphostin AG-related compounds inhibited the H 2 O 2 -induced activation of TRPM2 by scavenging the intracellular hydroxyl radical. In the present study, we examined the effects of AG-related compounds on H 2 O 2 -induced cellular responses in human monocytic U937 cells, which functionally express TRPM2. The effects of AG-related compounds on H 2 O 2 -induced changes in intracellular Ca 2+ concentrations, extracellular signal-regulated kinase (ERK) activation, and CXCL8 secretion were assessed using U937 cells. Ca 2+ influxes via TRPM2 in response to H 2 O 2 were blocked by AG-related compounds. AG-related compounds also inhibited the H 2 O 2 -induced activation of ERK, and subsequent secretion of CXCL8 mediated by TRPM2-dependent and -independent mechanisms. Our results show that AG-related compounds inhibit H 2 O 2 -induced CXCL8 secretion following ERK activation, which is mediated by TRPM2-dependent and -independent mechanisms in U937 cells. We previously reported that AG-related compounds blocked H 2 O 2 -induced TRPM2 activation by scavenging the hydroxyl radical. The inhibitory effects of AG-related compounds on TRPM2-independent responses may be due to scavenging of the hydroxyl radical. Copyright © 2017 The Authors. Production and hosting by Elsevier B.V. All rights reserved.

Importance of halogen···halogen contacts for the structural and magnetic properties of CuX2(pyrazine-N,N′-dioxide)(H2O)2 (X = Cl and Br).

Science.gov (United States)

Schlueter, John A; Park, Hyunsoo; Halder, Gregory J; Armand, William R; Dunmars, Cortney; Chapman, Karena W; Manson, Jamie L; Singleton, John; McDonald, Ross; Plonczak, Alex; Kang, Jinhee; Lee, Chaghoon; Whangbo, Myung-Hwan; Lancaster, Tom; Steele, Andrew J; Franke, Isabel; Wright, Jack D; Blundell, Stephen J; Pratt, Francis L; deGeorge, Joseph; Turnbull, Mark M; Landee, Christopher P

2012-02-20

The structural and magnetic properties of the newly crystallized CuX(2)(pyzO)(H(2)O)(2) (X = Cl, Br; pyzO = pyrazine-N,N'-dioxide) coordination polymers are reported. These isostructural compounds crystallize in the monoclinic space group C2/c with, at 150 K, a = 17.0515(7) Å, b = 5.5560(2) Å, c = 10.4254(5) Å, β = 115.400(2)°, and V = 892.21(7) Å(3) for X = Cl and a = 17.3457(8) Å, b = 5.6766(3) Å, c = 10.6979(5) Å, β = 115.593(2)°, and V = 950.01(8) Å(3) for X = Br. Their crystal structure is characterized by one-dimensional chains of Cu(2+) ions linked through bidentate pyzO ligands. These chains are joined together through OH···O hydrogen bonds between the water ligands and pyzO oxygen atoms and Cu-X···X-Cu contacts. Bulk magnetic susceptibility measurements at ambient pressure show a broad maximum at 7 (Cl) and 28 K (Br) that is indicative of short-range magnetic correlations. The dominant spin exchange is the Cu-X···X-Cu supersuperexchange because the magnetic orbital of the Cu(2+) ion is contained in the CuX(2)(H(2)O)(2) plane and the X···X contact distances are short. The magnetic data were fitted to a Heisenberg 1D uniform antiferromagnetic chain model with J(1D)/k(B) = -11.1(1) (Cl) and -45.9(1) K (Br). Magnetization saturates at fields of 16.1(3) (Cl) and 66.7(5) T (Br), from which J(1D) is determined to be -11.5(2) (Cl) and -46.4(5) K (Br). For the Br analog the pressure dependence of the magnetic susceptibility indicates a gradual increase in the magnitude of J(1D)/k(B) up to -51.2 K at 0.84 GPa, suggesting a shortening of the Br···Br contact distance under pressure. At higher pressure X-ray powder diffraction data indicates a structural phase transition at ∼3.5 GPa. Muon-spin relaxation measurements indicate that CuCl(2)(pyzO)(H(2)O)(2) is magnetically ordered with T(N) = 1.06(1) K, while the signature for long-range magnetic order in CuBr(2)(pyzO)(H(2)O)(2) was much less definitive down to 0.26 K. The results for the Cu

Study of UO{sub 2}F{sub 2} - H{sub 2}O - HF compounds; Etude des composes UO{sub 2}F{sub 2} - H{sub 2}O - HF

Energy Technology Data Exchange (ETDEWEB)

Neveu, G [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1961-07-01

We study various compounds resulting from the interaction of UO{sub 2}F{sub 2} with H{sub 2}O and HF (gas), and various triple compounds UO{sub 2}F{sub 2} - H{sub 2}O - HF; the conditions of decomposition and the thermodynamic limits of stability are specified. (author) [French] Nous etudions divers composes formes par reaction de UO{sub 2}F{sub 2} avec H{sub 2}O et HF (gaz) et divers composes triples UO{sub 2}F{sub 2} - H{sub 2}O - HF, en essayant de preciser les decompositions et domaines d'exisfence thermodynamiques de ces corps. (auteur)

Calculating Equilibrium Constants in the SnCl2-H2O-NaOH System According to Potentiometric Titration Data

Science.gov (United States)

Maskaeva, L. N.; Fedorova, E. A.; Yusupov, R. A.; Markov, V. F.

2018-05-01

The potentiometric titration of tin chloride SnCl2 is performed in the concentration range of 0.00009-1.1 mol/L with a solution of sodium hydroxide NaOH. According to potentiometric titration data based on modeling equilibria in the SnCl2-H2O-NaOH system, basic equations are generated for the main processes, and instability constants are calculated for the resulting hydroxo complexes and equilibrium constants of low-soluble tin(II) compounds. The data will be of interest for specialists in the field of theory of solutions.

A temperature dependence kinetics study of the reactions of Cl/2-P-3/2/ with O3, CH4, and H2O2

Science.gov (United States)

Watson, R.; Machado, G.; Fischer, S.; Davis, D. D.

1976-01-01

The temperature dependence of two chlorine atom reactions of considerable fundamental importance to stratospheric chemistry was studied using the technique of flash photolysis-resonance fluorescence. The reactions of interest were: (1) Cl + O3 yields ClO + O2 studied at 220-350 K, and (2) Cl + CH4 yields CH3 + HCl studied at 218-401 K. In addition, the reaction Cl + H2O2 yields HCl + HO2 was studied at 300 K. The corresponding rate constants are provided for the three reactions. The new rate data implies the need to revise downward by a factor of 2.4-3 the magnitude of the ozone perturbation due to the presence of ClO/x/ species in the stratosphere, predicted by earlier model calculations.

2,2-Dimethyl-2,3-dihydropyrano[2,3-a]carbazol-4(11H-one

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Makuteswaran Sridharan

2008-11-01

Full Text Available The title compound, C17H15NO2, was prepared from 1-hydroxycarbazole and 3,3-dimethylacrylic acid with a mixture of AlCl3 and POCl3 as the cyclization catalyst. Owing to the presence of the –CMe2– group, the molecule is not quite planar. In the crystal structre, strong N—H...O hydrogen bonds and weaker C—H...π interactions occur, and a slipped π–π stacking interaction [centroid–centroid separation = 3.8425 (8 Å] is also observed.

N′-[(1E-1-(4-Chlorophenylethylidene]formohydrazide

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Zahid Shafiq

2009-10-01

Full Text Available The structure of the title compound, C9H9ClN2O, consists of centrosymmetric dimers due to intermolecular N—H...O hydrogen bonding, forming R22(8 ring motifs. The dihedral angle between the p-chlorophenyl unit and the remaining heavy-atom group is 6.77 (17°.

Poly[bis(μ-2,6-dimethylpyridinium-3,5-dicarboxylato-κ2O3:O5copper(II

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Guang-Feng Hou

2008-12-01

Full Text Available In the title coordination polymer, [Cu(C9H8NO42]n, the Cu atom, located on a twofold rotation axis, is four coordinate in a distorted square-planar environment. Each 2,6-dimethylpyridinium-3,5-dicarboxylate anion bridges two Cu atoms, forming a two-dimensional coordination polymer. A three-dimensional supramolecular network is built from N—H...O hydrogen bonds involving the pyridinium NH and the carboxyl COO groups.

Activation of H2O2-induced VSOR Cl- currents in HTC cells require phospholipase Cgamma1 phosphorylation and Ca2+ mobilisation

DEFF Research Database (Denmark)

Varela, Diego; Simon, Felipe; Olivero, Pablo

2007-01-01

)R) blocker 2-APB. In line with these results, manoeuvres that prevented PLCgamma1 activation and/or [Ca(2+)](i) rise, abolished H(2)O(2)-induced VSOR Cl(-) currents. Furthermore, in cells that overexpress a phosphorylation-defective dominant mutant of PLCgamma1, H(2)O(2) did not induce activation......Volume-sensitive outwardly rectifying (VSOR) Cl(-) channels participate in several physiological processes such as regulatory volume decrease, cell cycle regulation, proliferation and apoptosis. Recent evidence points to a significant role of hydrogen peroxide (H(2)O(2)) in VSOR Cl(-) channel...... activation. The aim of this study was to determine the signalling pathways responsible for H(2)O(2)-induced VSOR Cl(-) channel activation. In rat hepatoma (HTC) cells, H(2)O(2) elicited a transient increase in tyrosine phosphorylation of phospholipase Cgamma1 (PLCgamma1) that was blocked by PP2, a Src...

Remarkably high apparent quantum yield of the overall photocatalytic H2O splitting achieved by utilizing Zn ion added Ga2O3 prepared using dilute CaCl2 solution.

Science.gov (United States)

Sakata, Yoshihisa; Hayashi, Takuya; Yasunaga, Ryō; Yanaga, Nobuyuki; Imamura, Hayao

2015-08-21

Remarkably high photocatalytic activity for the overall H2O splitting, where the activity was 32 mmol h(-1) for H2 production and 16 mmol h(-1) for O2 production under irradiation from a 450 W high-pressure Hg lamp and the apparent quantum yield (AQY) was 71% under irradiation at 254 nm, was achieved by utilizing a Rh(0.5)Cr(1.5)O3(Rh; 0.5 wt%)/Zn(3 mol%)-Ga2O3 photocatalyst when Ga2O3 was prepared using dilute CaCl2 aqueous solution having a concentration of 0.001 mol l(-1).

Crystal structures of 5-amino-N-phenyl-3H-1,2,4-di-thia-zol-3-iminium chloride and 5-amino-N-(4-chloro-phen-yl)-3H-1,2,4-di-thia-zol-3-iminium chloride monohydrate.

Science.gov (United States)

Yeo, Chien Ing; Tan, Yee Seng; Tiekink, Edward R T

2015-10-01

The crystal and mol-ecular structures of the title salt, C8H8N3S2 (+)·Cl(-), (I), and salt hydrate, C8H7ClN3S2 (+)·Cl(-)·H2O, (II), are described. The heterocyclic ring in (I) is statistically planar and forms a dihedral angle of 9.05 (12)° with the pendant phenyl ring. The comparable angle in (II) is 15.60 (12)°, indicating a greater twist in this cation. An evaluation of the bond lengths in the H2N-C-N-C-N sequence of each cation indicates significant delocalization of π-electron density over these atoms. The common feature of the crystal packing in (I) and (II) is the formation of charge-assisted amino-N-H⋯Cl(-) hydrogen bonds, leading to helical chains in (I) and zigzag chains in (II). In (I), these are linked by chains mediated by charge-assisted iminium-N(+)-H⋯Cl(-) hydrogen bonds into a three-dimensional architecture. In (II), the chains are linked into a layer by charge-assisted water-O-H⋯Cl(-) and water-O-H⋯O(water) hydrogen bonds with charge-assisted iminium-N(+)-H⋯O(water) hydrogen bonds providing the connections between the layers to generate the three-dimensional packing. In (II), the chloride anion and water mol-ecules are resolved into two proximate sites with the major component being present with a site occupancy factor of 0.9327 (18).

Bis{μ-2,2′-[1,1′-(ethane-1,2-diyldinitrilodiethylidyne]diphenolato-κ5O,N,N′,O′:O}bis[chloridomanganese(III

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Robert D. Pike

2008-02-01

Full Text Available The title compound, [Mn2(C18H18N2O22Cl2], was synthesized by the reaction between manganese(II o-chlorobenzoate and the Schiff base generated in situ by the condensation of ethane-1,2-diamine and o-hydroxyacetophenone. The centrosymmetric dimer contains two Jahn–Teller-distorted manganese(III ions, each in an octahedral geometry, connected through two phenoxy bridges from two ligands.

Atmospheric chemistry of CH3O(CF2CF2O)(n)CH3 (n=1-3): Kinetics and mechanism of oxidation initiated by Cl atoms and OH radicals, IR spectra, and global warmin potentials

DEFF Research Database (Denmark)

Andersen, Mads Peter Sulbæk; Hurley, MD; Wallington, TJ

2004-01-01

Smog chambers equipped with FTIR spectrometers were used to study the Cl atom and OH radical initiated oxidation of CH3O(CF2CF2O)(n)CH3 (n = 1-3) in 720 +/- 20 Torr of air at 296 +/- 3 K. Relative rate techniques were used to measure k(Cl + CH3O(CF2CF2O)(n)CH3) (3.7 +/- 10.7) x 10(-13) and k......(OH + CH3O(CF2CF2O)(n)CH3) = (2.9 +/- 0.5) x 10(-11) cm(3) molecule(-1) s(-1) leading to an estimated atmospheric lifetime of 2 years for CH3O(CF2CF2O),CH3. The Cl initiated oxidation of CH3O(CF2CF2O),CH3 in air diluent gives CH3O(CF2CF2O)(n)C(O)H in a yield which is indistinguishable from 100 Further...... oxidation leads to the diformate, H(O)CO(CF2CF2O)(n)C(O)H. A rate constant of k(Cl + CH3O(CF2CF2O)(n)CHO) = (1.81 +/- 0.36) x 10(-13) cm(3) molecule(-1) s-1 was determined. Quantitative infrared spectra for CH3O(CF2CF2O)(n)CH3 (n = 1-3) were recorded and used to estimate halocarbon global warming potentials...

Octa-akis(4-amino-pyridine)-1κN,2κN-aqua-2κO-μ-carbonato-1:2κO,O':O''-dinickel(II) dichloride penta-hydrate.

Science.gov (United States)

Fun, Hoong-Kun; Sinthiya, A; Jebas, Samuel Robinson; Ravindran Durai Nayagam, B; Alfred Cecil Raj, S

2008-10-18

In the title compound, [Ni(2)(CO(3))(C(5)H(6)N(2))(8)(H(2)O)]Cl(2)·5H(2)O, one of the the Ni(II) ions is six-coordinated in a distorted octa-hedral geometry, with the equatorial plane defined by four pyridine N atoms from four amino-pyridine ligands, the axial positions being occupied by one water O and a carbonate O atom. The other Ni(II) ion is also six-coordinated, by four other pyridine N atoms from four other amino-pyridine ligands and two carbonate O atoms to complete a distorted octa-hedral geometry. In the crystal structure, mol-ecules are linked into an infinite three-dimensional network by O-H⋯O, N-H⋯Cl, N-H⋯O, O-H⋯N, C-H⋯O, C-H⋯N and C/N-H⋯π inter-actions involving the pyridine rings.

Different Dimensional and Structural Variations in Coordination Compounds of Cadmium, Manganese and Nickel Constructed from the Ligand 2,2'-Bipyidine-3,3',6,6'-tetracarboxylic Acid (H{sub 4}bptc)

Energy Technology Data Exchange (ETDEWEB)

Xiang, Jing; Yang, Tiantian; Fu, Lulu; Luo, Ya; Wu, Jiashou [Yangtze Univ., Jingzhou (China)

2013-09-15

The reactions of hydrated CdCl{sub 2}, MnCl{sub 2}, and NiCl{sub 2} with 2,2'-bipyidine-3,3',6,6'-tetracarboxylic acid (H{sub 4}bptc) afforded the mononuclear [Cd{sup II}(H{sub 2}bptc)(H{sub 2}O){sub 3}]·H{sub 2}O (1), linear [Cd(H{sub 2}bptc)(H{sub 2}O)]·3H{sub 2}O{sub n} (2), 3-D hetero-bimetallic [NaCd(Hbptc)(H{sub 2}O)] (3), layer [Mn(H{sub 2}bptc)(H{sub 2}O)]n (4) and a dinuclear compound [Ni{sub 2}(H{sub 2}bptc)-(H{sub 2}O){sub 2}]·6H{sub 2}O (5). These compounds have been characterized by elemental analysis, IR, and their structures have been determined by X-ray crystallography. The thermal stabilities of 1-3 were measured by thermogravimetric analysis (TGA) and their solid state luminescence properties together with the free ligand H{sub 4}bptc were investigated at room temperature.

1,3-Dibenzyl-6-bromo-1H-imidazo[4,5-b]pyridin-2(3H-one

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S. Dahmani

2010-04-01

Full Text Available The imidazopyridine fused-ring in the title compound, C20H16BrN3O, is planar (r.m.s. deviation = 0.011 Å. The phenyl rings of the benzyl substitutents twist away from the central five-membered ring in opposite directions; the rings are aligned at 61.3 (1 and 71.2 (1° with respect to this ring.

Relaxation phenomena in CsCoCl3·2 H2O

NARCIS (Netherlands)

Flokstra, Jakob; Gerritsma, G.J.; Vermeulen, A.J.W.A; Botterman, A.C.

1973-01-01

Dynamic susceptibility measurements have been performed on a single crystal of CsCoCl3·2H2O at liquid temperatures by means of a Hartshorn mutual inductance bridge. At the magnetic phase transition a maximum in τabs(H) has been observed. A jump in τabs(T) has been found at the λ-point of liquid

NCI calculations for understanding a physical phase transition in (C6H14N2)[Mn(H2O)6](SeO4)2

Science.gov (United States)

Naïli, Houcine; François, Michel; Norquist, Alexander J.; Rekik, Walid

2017-12-01

An organically templated manganese selenate, (C6H14N2)[Mn(H2O)6](SeO4)2, has been synthesized by slow evaporation and crystallographically characterized. The title compound crystallizes at room temperature in the monoclinic centrosymmetric space group P21/n, with the following unit cell parameters: a = 7.2373(4) Å; b = 12.5600(7) Å; c = 10.1945(7) Å; β = 91.155(4)°, V = 926.50(10) Å3and Z = 2. Its crystal structure is built of manganese(II) cations coordinated by six water molecules in octahedral geometry, disordered dabcodiium cations and selenate anions, resulting in an extensive hydrogen-bonding network. Differential scanning calorimetry (DSC) measurement indicated that the precursor undergoes a reversible phase transition at about 216 and 218 K during the cooling and heating processes respectively. Below this temperature the title compound is noncentrosymmetric with space group P21 and lattice parameters a = 7.2033(8) Å; b = 12.4981(13) Å; c = 10.0888(11) Å; β = 91.281(2)°, V = 908.04(17) Å3 and Z = 2. The disorder-order transformation of the C atoms of (C6H14N2)2+ cation may drive the structural phase transition. The low temperature phase obtained by breaking symmetry presents a fully ordered structure. The noncovalent interaction (NCI) method was used not only to locate, quantify, and visualize intermolecular interactions in the high and low temperature phases but also to confirm the phase transition detected by DSC measurement. The thermal decomposition of this new compound proceeds through four stages giving rise to the manganese oxide as final product at 850 °C.

Degradation and mineralization of organic UV absorber compound 2-phenylbenzimidazole-5-sulfonic acid (PBSA) using UV-254 nm/H{sub 2}O{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Abdelraheem, Wael H.M. [Chemistry Department, Faculty of Science, Sohag University, Sohag 82524 (Egypt); Environmental Engineering and Science Program, University of Cincinnati, Cincinnati, OH 45221-0012 (United States); He, Xuexiang; Duan, Xiaodi [Environmental Engineering and Science Program, University of Cincinnati, Cincinnati, OH 45221-0012 (United States); NIREAS-International Water Research Center, University of Cyprus, Nicosia 1678 (Cyprus); Dionysiou, Dionysios D., E-mail: dionysios.d.dionysiou@uc.edu [Environmental Engineering and Science Program, University of Cincinnati, Cincinnati, OH 45221-0012 (United States); NIREAS-International Water Research Center, University of Cyprus, Nicosia 1678 (Cyprus)

2015-01-23

Graphical abstract: - Highlights: • UV-254 nm/H{sub 2}O{sub 2} AOP was utilized for the degradation and mineralization of PBSA and BSA. • Promotion of k{sub obs} with [H{sub 2}O{sub 2}]{sub 0} ≤ 4 mM and inhibition at higher [H{sub 2}O{sub 2}]{sub 0} were observed. • The S and N were released and monitored as SO{sub 4}{sup 2−} and NH{sub 4}{sup +}, respectively. • Br{sup −} inhibited both the degradation and mineralization much more significantly than Cl{sup −}. • There was an increase in [NH{sub 4}{sup +}] at higher [H{sub 2}O{sub 2}]{sub 0} and its further destruction at higher UV fluence. - Abstract: Various studies have revealed the non-biodegradable and endocrine disrupting properties of sulfonated organic UV absorbers, directing people's attention toward their risks on ecological and human health and hence their removal from water. In this study, UV-254 nm/H{sub 2}O{sub 2} advanced oxidation process (AOP) was investigated for degrading a model UV absorber compound 2-phenylbenzimidazole-5-sulfonic acid (PBSA) and a structurally similar compound 1H-benzimidazole-2-sulfonic acid (BSA), with a specific focus on their mineralization. At 4.0 mM [H{sub 2}O{sub 2}]{sub 0}, a complete removal of 40.0 μM parent PBSA and 25% decrease in TOC were achieved with 190 min of UV irradiation; SO{sub 4}{sup 2−} was formed and reached its maximum level while the release of nitrogen as NH{sub 4}{sup +} was much lower (around 50%) at 190 min. Sulfate removal was strongly enhanced by increasing [H{sub 2}O{sub 2}]{sub 0} in the range of 0–4.0 mM, with slight inhibition in 4.0–12.0 mM. Faster and earlier ammonia formation was observed at higher [H{sub 2}O{sub 2}]{sub 0}. The presence of Br{sup −} slowed down the degradation and mineralization of both compounds while a negligible effect on the degradation was observed in the presence of Cl{sup −}. Our study provides important technical and fundamental results on the HO{sup ·} based degradation and

Structuring effects of [Ln6O(OH)8(NO3)6(H2O)12]2+ entities

International Nuclear Information System (INIS)

Guillou, O.; Daiguebonne, C.; Calvez, G.; Le Dret, F.; Car, P.-E.

2008-01-01

In order to obtain highly porous lanthanide-based coordination polymers we are currently investigating reactions between [Ln 6 O(OH) 8 (NO 3 ) 6 (H 2 O) 12 ] 2+ di-cationic hexanuclear entities and sodium salts of benzene-poly-carboxylic acids. Two new coordination polymers obtained during this study are reported here. In both cases, the hexanuclear entity has been destroyed during the reaction. However the resulting compounds are original thanks to a structuring effect of the poly-metallic complex. The first compound of chemical formula [Y 2 (C 8 H 4 O 4 ) 3 (DMF)(H 2 O)],2DMF crystallizes in the monoclinic system, space group P121/n (n o 14) with a = 16.0975(3) A, b = 14.4605(3) A, c = 17.7197(4) A, β = 92.8504(9) o and Z = 4. The second compound of chemical formula Y 2 (NO 3 ) 2 (C 10 H 2 O 8 )(DMF) 4 crystallizes in the triclinic system, space group P-1 (n o 2) with a = 7.5312(3) A, b = 9.0288(3) A, c = 13.1144(6) A, α = 92.6008(14) o , β = 94.9180(14) o , γ = 112.1824(16) o and Z = 2. Both crystal structures are 2D. Both crystal structures are described and the original structural features are highlighted and related to a potential structuring effect of the hexanuclear precursor

cis,cis,cis-(Acetato-κ2O,O′bis[1,2-bis(diphenylphosphanylethane-κ2P,P′]ruthenium(II 0.75-trifluoromethanesulfonate 0.25-chloride

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João Figueira

2013-04-01

Full Text Available In the title RuII carboxylate compound, [Ru(C2H3O2(C26H24P22](CF3O3S0.75Cl0.25, the distorted tris-bidentate octahedral stereochemistry about the RuII atom in the complex cation comprises four P-atom donors from two 1,2-bis(diphenylphosphanylethane ligands [Ru—P = 2.2881 (13–2.3791 (13 Å] and two O-atom donors from the acetate ligand [Ru—O = 2.191 (3 and 2.202 (3 Å]. The disordered counter-anions are located on the same site in the structure in a 3:1 ratio, the expanded formula comprising four complex cations, three trifluoromethanesulfonate anions and one chloride anion, with two such formula units in the unit cell.

(E)-6-Amino-1,3-dimethyl-5-[(pyridin-2-yl-methyl-idene)amino]-pyrimidine-2,4(1H,3H)-dione.

Science.gov (United States)

Booysen, Irvin; Hlela, Thulani; Ismail, Muhammed; Gerber, Thomas; Hosten, Eric; Betz, Richard

2011-09-01

In the title compound, C(12)H(13)N(5)O(2), a Schiff-base-derived chelate ligand, the non-aromatic heterocycle and its substituents essentially occupy one common plane (r.m.s. of fitted non-H atoms = 0.0503 Å). The N=C bond is E-configured. Intra-cyclic angles in the pyridine moiety cover the range 117.6 (2)-124.1 (2)°. Intra- and inter-molecular N-H⋯N and N-H⋯O hydrogen bonds are observed in the crystal structure, as are intra- and inter-molecular C-H⋯O contacts which, in total, connect the mol-ecules into a three-dimensional network. The shortest ring-centroid-to-ring-centroid distance of 3.5831 (14) Å is between the two different types of six-membered rings.

(Z-Ethyl 3-(4-chlorophenyl-2-cyano-3-(2,6-difluorobenzamidoacrylate

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Zhang Xiaoyan

2008-12-01

Full Text Available The title compound, C19H13ClF2N2O3, was prepared by the reaction of (Z-ethyl 3-amino-3-(4-chlorophenyl-2-cyanoacrylate and 2,6-difluorobenzoyl chloride. The dihedral angle between the chlorobenzene and fluorobenzene rings is 37.0 (1°. The ethyl group is disordered over two positions [occupancies = 0.52 (2:0.48 (2]. In addition to intramolecular N—H...O and N—H...F hydrogen bonds, the crystal packing shows the molecules to be connected by intermolecular C—H...O and C—H...N hydrogen bonds.

4,4′-Dichloro-3,3′,5,5′-tetramethyl-2,2′-[(3aR,7aR/3aS,7aS-2,3,3a,4,5,6,7,7a-octahydro-1H-1,3-benzimidazole-1,3-diylbis(methylene]diphenol

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Augusto Rivera

2011-08-01

Full Text Available In the title compound, C25H32Cl2N2O2, there are two intramolecular O—H... N hydrogen-bonding interactions between the hydroxy groups on the aromatic rings and the two N atoms of the heterocyclic group. The cyclohexane ring adopts a chair conformation and the imidazolidine unit to which it is fused has a twisted envelope conformation. The asymmetric unit comprises one half-molecule which is completed by a twofold rotation axis. A C—H...O interaction is observed in the crystal structure.

Theoretical and experimental EPR and optical studies of [Cu(1-meim){sub 4}(H{sub 2}O)]·2Cl·H{sub 2}O single crystals

Energy Technology Data Exchange (ETDEWEB)

Yıldırım, İlkay, E-mail: iyildirim@biruni.edu.tr [Biruni University, Department of Radiotherapy, Vocational School of Health Services, Istanbul (Turkey); Çelik, Yunus, E-mail: yunus.celik@omu.edu.tr [Ondokuz Mayıs University, Department of Physics, Faculty of Arts and Sciences, Samsun (Turkey); Karabulut, Bünyamin, E-mail: bbulut@omu.edu.tr [Ondokuz Mayıs University, Department of Computer Engineering, Faculty of Engineering, Samsun (Turkey)

2016-03-25

[Cu(1-meim){sub 4}(H{sub 2}O)]·2Cl·H{sub 2}O (1-meim: 1-methylimidazole) complex has been investigated by EPR and UV techniques. EPR spectra of [Cu(1-meim){sub 4}(H{sub 2}O)]·2Cl·H{sub 2}O single crystal have been studied at room temperature. The spin Hamiltonian parameters (g and hyperfine (A) values) have been calculated. The results indicate the rhombic symmetry around the paramagnetic Cu{sup 2+} center. The perturbation approach has been applied to spin Hamiltonian to calculate the g and A values theoretically. Crystal field parameters were also obtained both experimentally and theoretically. Using both types of spectroscopic techniques the molecular bonding coefficients were calculated. The consistency of results with some other studies was reached.

2-Methyl-1-(3-methylphenylsulfonylnaphtho[2,1-b]furan

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Hong Dae Choi

2014-04-01

Full Text Available In the title compound, C20H16O3S, the dihedral angle between the mean planes of the naphthofuran and 3-methylphenyl fragments is 88.56 (2°. In the crystal, molecules are linked via pairs of C—H...O hydrogen bonds, forming inversion dimers. These dimers are linked by π–π interactions between the furan rings of neighbouring molecules [centroid–centroid distance = 3.701 (2 Å] into supramolecular chains running along the a-axis direction.

Complexing in the system Rb2SeO4-UO2SeO4-H2O

International Nuclear Information System (INIS)

Kuchumova, N.V.; Shtokova, I.P.; Serezhkina, L.B.; Serezhkin, V.N.

1989-01-01

Method of isothermal solubility at 25 deg C is used to study interaction of rubidium and uranyl selenates in aqueous solution. Formation of congruently soluble Rb 2 UO 2 (SeO 4 ) 2 x2H 2 O and Rb 2 (UO 2 ) 2 x(SeO 4 ) 3 x6H 2 O is stated. For the last compound crystallographic characteristics (a=10.668; b=14.935(9); c=13.891(7) A; β=104.94(1); Z=4, sp.gr. P2 1 /c) are determined. Thermal decomposition of a compound results in formation of Rb 2 U 2 O 7

cis-Aquadichlorido[pyrimidin-2(1H-one-κN3]copper(II

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A. Guy Orpen

2008-07-01

Full Text Available In the title compound, [CuCl2(C4H4N2O(H2O], the CuII cation is coordinated by two chloride anions, one pyrimidin-2-one N atom and one water molecule, giving a slightly distorted square-planar geometry. In the crystal structure, the pyrimidin-2-one rings stack along the b axis, with an interplanar distance of 3.306 Å, as do the copper coordination planes (interplanar spacing = 2.998 Å. The coordination around the Jahn–Teller-distorted CuII ion is completed by long Cu...O [3.014 (5 Å] and Cu...Cl [3.0194 (15 Å] interactions with adjacent molecules involved in this stacking. Several N—H...Cl, O—H...Cl and O—H...O intermolecular hydrogen bonds form a polar three-dimensional network.

1-(6-Chloro-2-methyl-4-phenylquinolin-3-yl-3-(3-methoxyphenylprop-2-en-1-one

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Wan-Sin Loh

2010-01-01

Full Text Available In the title compound, C26H20ClNO2, the quinoline ring system is approximately planar with a maximum deviation of 0.028 (2 Å and forms a dihedral angle of 73.84 (5° with the phenyl ring. Two neighbouring molecules are arranged into a centrosymmetric dimer through a pair of intermolecular C—H...Cl interactions. A pair of intermolecular C—H...O hydrogen bonds link two methoxyphenyl groups into another centrosymmetric dimer, generating an R22(8 ring motif. The structure is further stabilized by C—H...π interactions.

(4S)-4-(3,4-Dichloro?phen?yl)-1?-methyl-4?-phenyl-3,4-dihydronaphthalene-2-spiro-3?-pyrrolidine-2?-spiro-1??-acenaphthyl?ene-1,2??(2H,1??H)-dione

OpenAIRE

Murugan, R.; Gunasekaran, B.; Narayanan, S. Sriman; Manivannan, V.

2008-01-01

In the title compound, C37H27Cl2NO2, the 3,4-dichloro?phenyl ring makes a dihedral angle of 46.66?(6)? with the phenyl ring. The mol?ecular structure is stabilized by weak intra?molecular C?H?O inter?actions and the crystal structure is stabilized by weak inter?molecular C?H?O inter?actions. The C?C?C?C?C five-membered ring is planar, while the C?C?C?C?N five-membered ring adopts a half-chair conformation.

N-[5-Methyl-2-(2-nitro-phen-yl)-4-oxo-1,3-thia-zolidin-3-yl]pyridine-3-carboxamide monohydrate.

Science.gov (United States)

Akkurt, Mehmet; Celik, Ismail; Demir, Hale; Ozkırımlı, Sumru; Büyükgüngör, Orhan

2011-01-08

In the title compound, C(16)H(14)N(4)O(4)S·H(2)O, the benzene and pyridine rings make a dihedral angle of 85.8 (1)°. Both enanti-omers of the chiral title compound are statistically disordered over the same position in the unit cell. The methyl and carbonyl group attached to the stereogenic center (C(5) of the thia-zolidine ring) were therefore refined with common site-occupation factors of 0.531 (9) and 0.469 (9), respectively, for each stereoisomer. In the crystal, inter-molecular N-H⋯O, O-H⋯O and O-H⋯N hydrogen bonds link the mol-ecules, forming a three-dimensional supra-molecular network. The crystal structure further shows π-π stacking inter-actions [centroid-centroid distance = 3.5063 (13) Å] between the pyridine rings.

6-Chloro-3-[5-(3-methoxy-8-methyl-4-quinolyl-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-2-methyl-4-phenylquinoline

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Hoong-Kun Fun

2009-11-01

Full Text Available In the title compound, C36H29ClN4O, the dihydropyrazole ring adopts an envelope conformation. The two quinoline ring systems (r.m.s. deviations = 0.029 and 0.018 Å are oriented at a dihedral angle of 71.43 (4°. One of the quinoline rings makes a dihedral angle of 65.40 (7° with the phenyl substituent. In the crystal, molecules are linked into chains along the b axis by intermolecular C—H...N hydrogen bonds. In addition, C—H...π and π–π [centroid–centroid distance = 3.7325 (8 Å] interactions are observed.

The crystal structure of Cs{sub 2}S{sub 2}O{sub 3}.H{sub 2}O

Energy Technology Data Exchange (ETDEWEB)

Winkler, Verena; Schlosser, Marc; Pfitzner, Arno [Regensburg Univ. (Germany). Inst. fuer Anorganische Chemie

2016-08-01

A reinvestigation of the alkali metal thiosulfates has led to the new phase Cs{sub 2}S{sub 2}O{sub 3}.H{sub 2}O. At first cesium thiosulfate monohydrate was obtained as a byproduct of the synthesis of Cs{sub 4}In{sub 2}S{sub 5}. Further investigations were carried out using the traditional synthesis reported by J. Meyer and H. Eggeling. Cs{sub 2}S{sub 2}O{sub 3}.H{sub 2}O crystallizes in transparent, colorless needles. The crystal structure of the title compound was determined by single crystal X-ray diffraction at room temperature: space group C2/m (No. 12), unit cell dimensions: a = 11.229(4), b = 5.851(2), c = 11.260(5) Aa, β = 95.89(2) , with Z = 4 and a cell volume of V = 735.9(5) Aa{sup 3}. The positions of all atoms including the hydrogen atoms were located in the structure refinement. Cs{sub 2}S{sub 2}O{sub 3}.H{sub 2}O is isotypic with Rb{sub 2}S{sub 2}O{sub 3}.H{sub 2}O. Isolated tetrahedra [S{sub 2}O{sub 3}]{sup 2-} are coordinated by the alkali metal cations, and in addition they serve as acceptors for hydrogen bonding. For both Cs atoms the shortest distances are observed to oxygen atoms of the S{sub 2}O{sub 3}{sup 2-} anions whereas the terminating sulfur atom has its shortest contacts to the water hydrogen atoms. Thus, an extended hydrogen bonding network is formed. The title compound has also been characterized by IR spectroscopy. IR spectroscopy reveals the vibrational bands of the water molecules at 3385 cm{sup -1}. They show a red shift in the OH stretching and bending modes as compared to free water. This is due both to the S..H hydrogen bonding and to the coordination of H{sub 2}O molecules to the cesium atoms.

2-Methylsulfanyl-5,6-dihydro-2H-1,3-dithiolo[4,5-b][1,4]dioxin-2-ium tetrafluoroborate

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Guoquan Zhou

2012-04-01

Full Text Available The title compound, C6H7O2S3+·BF4−, consists of a planar 2-thioxo-1,3-dithiol-4,5-yl unit [maximum deviation from the ring plane = 0.020 (3 Å], with an ethylenedioxy group fused at the 4,5-positions; the ethylenedioxy C atoms are disordered over two positions with site-occupancy factors of 0.5. The 1,4-dioxine ring has a twist-chair conformation. Weak cation–anion S...F interactions [3.022 (4–3.095 (4 Å] and an S...O [3.247 (4 Å] interaction are present.

A neodymium(III)-ammonium complex involving oxalate and carbonate ligands: (NH4)2[Nd2(C2O4)3(CO3)(H2O)].H2O.

Science.gov (United States)

Trombe, Jean-Christian; Galy, Jean; Enjalbert, Renée

2002-10-01

The title compound, diammonium aqua-mu-carbonato-tri-mu-oxalato-dineodymium(III) hydrate, (NH(4))(2)[Nd(2)(CO(3))(C(2)O(4))(3)(H(2)O)].H(2)O, involving the two ligands oxalate and carbonate, has been prepared hydrothermally as single crystals. The Nd atoms form a tetranuclear unit across the inversion centre at (1/2, 1/2, 1/2). Starting from this tetranuclear unit, the oxalate ligands serve to develop a three-dimensional network. The carbonate group acts as a bis-chelating ligand to two Nd atoms, and is monodentate to a third Nd atom. The oxalate groups are all bis-chelating. The two independent Nd atoms are ninefold coordinated and the coordination polyhedron of these atoms is a distorted monocapped antiprism.

Structure and bonding of transition metal-boryl compounds. Theoretical study of [(PH3)2(CO)ClOs-BR2] and [(PH3)2(CO)2ClOs-BR2] (BR2 = BH2, BF2, B(OH)2, B(OCH=CHO), Bcat).

Science.gov (United States)

Giju, K T; Bickelhaupt, F M; Frenking, G

2000-10-16

Quantum chemical DFT calculations using the B3LYP functionals have been carried out for the electronically unsaturated 16 VE five-coordinate osmium boryl-complexes [(PH3)2(CO)ClOs-BR2] and the 18 VE six-coordinate complexes [(PH3)2(CO)2ClOs-BR2] with BR2 = BH2, BF2, B(OH)2, B(OHC=CHO), and Bcat (cat = catecholate O2C6H4). The bonding situation of the Os-BR2 bond was analyzed with the help of the NBO partitioning scheme. The Os-B bond dissociation energies of the 16 VE complexes are very high, and they do not change very much for the different boryl ligands. The 18 VE complexes have only slightly lower bond energies than the 16 VE species. The Os-B bond in both classes of compounds is provided by a covalent sigma-bond which is polarized toward osmium and by strong charge attraction. Os-->B pi-donation is not important for the Os-B binding interactions, except for the Os-BH2 complexes. The stability of the boryl complexes [Os]-BR2 comes mainly from BB pi-donation. The intraligand charge distribution of the BR2 group changes little when the Os-B bond is formed, except for BH2. The CO ligand in [(PH3)2(CO)2ClOs-BR2] which is trans to BR2 has a relatively weak bond to the osmium atom.

4-(4-Chlorophenyl-6-hydroxy-5-(2-thienylcarbonyl-6-(trifluoromethyl-3,4,5,6-tetrahydropyrimidin-2(1H-one monohydrate

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Mohammad Hossein Mosslemin

2009-06-01

Full Text Available The asymmetric unit of the title compound, C16H12ClF3N2O3S·H2O, contains two crystallographically independent organic molecules and two water molecules. The organic species are linked by an intermolecular O—H...O hydrogen bond, while the water molecules are connected to them through intermolecular O—H...N hydrogen bonds. The thiophene and phenyl rings are oriented at dihedral angles of 62.35 (4 in the first independent molecule and 60.74 (5° in the second, while the pyrimidine rings adopt twisted conformations in both molecules. Intramolecular N—H...F interactions result in the formation of two five-membered rings having envelope conformations. In the crystal structure, further intermolecular O—H...O and N—H...O hydrogen bonds link the molecules into chains.

Crystal structure of dichlorido{2-methyl-2-[(pyridin-2-ylmethylamino]propan-1-ol-κ3N,N′,O}copper(II from synchrotron data

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Jong Won Shin

2016-10-01

Full Text Available The title compound, [CuCl2(C10H16N2O], has been synthesized and characterized by synchrotron single-crystal X-ray diffraction and FT–IR spectroscopy. The 2-methyl-2-[(pyridin-2-ylmethylamino]propan-1-ol (mpmapOH ligand, including pyridine, amine and hydroxy groups, was synthesized by the reaction of 2-amino-2-methylpropan-1-ol with pyridine-2-carbaldehyde and was characterized by NMR spectroscopy. In its CuII complex, the metal ion has a distorted square-pyramidal coordination geometry with two N and one O atom of the mpmapOH ligand and one chloride anion in the equatorial plane, and the second chloride in an axial position. The bond lengths involving the CuII ion range from 1.9881 (10 to 2.0409 (9 for the Cu—N and Cu—O bonds, and from 2.2448 (5 to 2.5014 (6 Å for the equatorial and axial Cu—Cl bonds, respectively. Intermolecular hydrogen bonds (N—H...Cl and O—H...Cl and face-to-face π–π interactions stabilize the molecular structure and give rise to a two-dimensional supramolecular structure extending parallel to (101.

Two ternary mixed-anion chlorides with divalent europium: Eu{sub 2}H{sub 3}Cl and Eu{sub 7}F{sub 12}Cl{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Reckeweg, Olaf [Baker Laboratory, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853-1301 (United States); Institut fuer Anorganische Chemie, Universitaet Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany); DiSalvo, Francis J. [Baker Laboratory, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853-1301 (United States); Wolf, Sarah; Schleid, Thomas [Institut fuer Anorganische Chemie, Universitaet Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany)

2014-06-15

Dark ruby-red, transparent, triangular plate-shaped single crystals of Eu{sub 2}H{sub 3}Cl and colorless, transparent, needle-shaped single crystals of Eu{sub 7}F{sub 12}Cl{sub 2} were obtained by solid-state reactions of Eu, NaH, NaCl, and Na (2:4:1:2 molar ratio) or Eu, EuCl{sub 3}, and LiF (1:1:4 molar ratio), respectively, in silica-jacketed tantalum ampoules at 900 C for 13 h. Eu{sub 2}H{sub 3}Cl crystallizes isotypically to Ba{sub 2}H{sub 3}X (X = Cl, Br, I) in the trigonal space group P anti 3m1 (no. 164) with lattice parameters a = 409.67(4) and c = 696.18(7) pm, whereas Eu{sub 7}F{sub 12}Cl{sub 2} crystallizes isotypically to Ba{sub 7}F{sub 12}Cl{sub 2} or Sr{sub 7}H{sub 12}Cl{sub 2} in the hexagonal space group P anti 6 (no. 174) with lattice parameters a = 1002.31(5) and c = 392.54(2) pm. Both compounds contain Eu{sup 2+} cations with coordination numbers as high as nine (Eu{sub 7}F{sub 12}Cl{sub 2}) and ten (Eu{sub 2}H{sub 3}Cl) with respect to the halide anions (F{sup -} or H{sup -} and Cl{sup -}). The structural results are corroborated by EUTAX and MAPLE calculations on both ternary mixed-anion europium(II) chlorides in comparison to these for related binary and ternary compounds with divalent europium. (Copyright copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Preparation and Characterization of cis- and trans-[Ir(tn)2Cl2]CF3SO3 and of [Ir(tn)3]Cl3 (tn=propane-1,3-diamine)

DEFF Research Database (Denmark)

Brorson, Michael; Galsbøl, Frode; Simonsen, Kim

1998-01-01

for the preparation of [Rh(tn)3]Cl3 in quantitative yield from Rh(thtp)3Cl3 is also given. The complexes were characterized by 1H and 13C NMR and by UV/VIS spectroscopy. The conformation of the six-membered chelate rings of [Ir(tn)3]3+ in the solid state was determined by single-crystal X-ray diffraction of [Ir(tn)3......Procedures are given for the preparation and isolation of cis- and trans-[Ir(tn)2Cl2]CF3SO3 and of [Ir(tn)3]Cl3, (tn=propane-1,3-diamine). The compounds were prepared by the use of Ir(thtp)3Cl3 (thtp=tetrahydrothiophene) as starting material, using either DMSO or neat tn as solvent. A procedure......] [Co(CN)6] x 5H2O. The three chelate rings all adopt the energetically favoured chair conformation; however, the overall idealized symmetry is C1. A comparative ligand field analysis, based on Gaussian resolution of the solution UV/VIS spectra for a number of homoleptic [M(N6)]3+ (M=CoIII, RhIII, Ir...

Tb3O2Cl[SeO3]2 and Tb5O4Cl3[SeO3]2: Oxide Chloride Oxoselenates(IV) of Trivalent Terbium with ''Lone-Pair'' Channel or Layer Structures

International Nuclear Information System (INIS)

Wontcheu, Joseph; Schleid, Thomas

2005-01-01

Orthorhombic Tb 3 O 2 Cl[SeO 3 ] 2 (Pnma; a = 535.16(4), b = 1530.51(9), c = 1081.72(7) pm; Z = 4) is formed by reacting a stoichiometric mixture of Tb 4 O 7 , Tb, TbCl 3 , and SeO 2 in a suitable molar ratio (12: 8: 7: 42) within seven days in an evacuated sealed silica tube at 850 C. The needle-shaped, colourless single crystals (light, water and air stable) exhibit one-dimensional strands [(Tb1) 3/3 (Tb2) 2/1 O 4/2 ] 5+ [O 2 Tb 3 ] 5+ along [100] formed by two parallel chains [OTb 4/2 ] 4+ of trans-edge connected [OTb 4 ] 10+ tetrahedra (d(O-Tb) = 220 - 231 pm) which share an extra edge per chain link. The crystal structure contains two crystallographically different Tb 3+ cations: Tb1 is coordinated as bicapped trigonal prism, while Tb2 resides in square antiprismatic coordination. The Se 4+ coordination is best described as Ψ 1 tetrahedral ([SeO 3 E] 2- ; E: non-binding electron pair). The non-binding ''lone-pair'' electrons of four [SeO 3 ] 2- groups and two Cl - anions form pseudo-hexagonal empty channels along [100] between four cationic double chains. Tb 5 O 4 Cl 3 [SeO 3 ] 2 was prepared likewise as plate-like, colourless single crystals by solid-state reaction of an admixture of Tb 4 O 7 , Tb, TbOCl, TbCl 3 , and SeO 2 (molar ratio: 9: 6: 21: 7: 28) in an evacuated sealed silica tube during seven days at 850 C. This compound crystallizes in the monoclinic system (C2/m; a = 1229.13(9), b = 546.17(4), c = 978.79(7) pm, β = 90.485(6) ; Z = 2) and contains three crystallographically different Tb 3+ cations in seven- and eightfold coordination of O 2- and Cl - anions, respectively. The crystal structure of Tb 5 O 4 Cl 3 [SeO 3 ] 2 is layered and built up of corrugated terbium-oxygen sheets [O 4 Tb 5 ] 7+ formed by edge- and vertex-shared [OTb 4 ] 10+ tetrahedra (d(O-Tb) = 226-232 pm) spreading parallel (001). The structure is strongly related to the ''lone-pair'' channel structures of Tb 2 O[SeO 3 ] 2 and Tb 3 O 2 Cl[SeO 3 ] 2 , where single ([OTb 2 ] 4

Algal toxicity of the alternative disinfectants performic acid (PFA), peracetic acid (PAA), chlorine dioxide (ClO2) and their by-products hydrogen peroxide (H2O2) and chlorite (ClO2-).

Science.gov (United States)

Chhetri, Ravi Kumar; Baun, Anders; Andersen, Henrik Rasmus

2017-05-01

Environmental effect evaluation of disinfection of combined sewer overflow events with alternative chemical disinfectants requires that the environmental toxicity of the disinfectants and the main by-products of their use are known. Many disinfectants degrade quickly in water which should be included in the evaluation of both their toxicity as determined in standardized tests and their possible negative effect in the water environment. Here we evaluated according to the standardized ISO 8692 test the toxicity towards the green microalgae, Pseudokirchneriella subcapitata, of three disinfectants: performic acid (PFA), peracetic acid (PAA) and chlorine dioxide (ClO 2 ) as well as two by-products of their use: hydrogen peroxide (H 2 O 2 ) and chlorite. All of the five chemicals investigated showed clear toxicity to the algae with well-defined dose response curves. The EC 50 values ranged from 0.16 to 2.9mg/L based on nominal concentrations leading to the labeling of the chemicals as either toxic or very toxic. The five investigated chemicals decreased in toxicity in the order chlorine dioxide, performic acid, peracetic acid, chlorite and hydrogen peroxide. The stability of the chemicals increased in the same order as the toxicity decrease. This indicates that even though ClO 2 has the highest environmental hazard potential, it may still be suitable as an alternative disinfectant due to its rapid degradation in water. Copyright © 2016 Elsevier GmbH. All rights reserved.

5-(2,4-Dichlorophenoxy-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

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S. Madan Kumar

2016-07-01

Full Text Available In the crystal structure of the title compound, C17H12Cl2N2O2, the pyrazole ring makes dihedral angles of 65.0 (2 and 43.9 (2° with the dichlorophenyl and phenyl rings, respectively. The dihedral angle between the chlorophenyl and phenyl rings is 59.1 (2°. In the crystal, the molecules are linked by C—H...O hydrogen bonds and weak C—Cl...π and C—H...π interactions, generating a three-dimensional network.

Synthesis, characterization, crystal structure, and thermal analysis of 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl) acetamide

Energy Technology Data Exchange (ETDEWEB)

Sharma, R. [University of Jammu, X-ray Crystallography Laboratory, Post-Graduate Department of Physics & Electronics (India); Nayak, P. S.; Narayana, B. [Mangalore University, Mangalagangotri, Department of Studies in Chemistry (India); Kant, R., E-mail: rkvk.paper11@gmail.com [University of Jammu, X-ray Crystallography Laboratory, Post-Graduate Department of Physics & Electronics (India)

2015-12-15

The title compound, C{sub 13}H{sub 14}O{sub 2}N{sub 3}Cl, has been synthesized by the reaction of chloroacetyl chloride with 4-aminoantipyrine in basic media and characterized by FT-IR, CHN elemental analysis, UV-Vis, TGA, DTA, DSC and single crystal X-ray diffraction. crystals are monoclinic, sp. gr. P2{sub 1}/c, a = 6.9994(6), b = 12.4035(13), c = 15.836(2) Å, β = 100.367(9)°, Z = 4. The crystal structure is stabilized by N–H···O and C–H···O interactions, the former interactions result in the formation of dimers corresponding to R{sub 2}{sup 2} (10) graphset motif and the dimers are further connected by C–H···O hydrogen bonding forming chains. In addition, the thermal stability of the compound was determined by TGA, DTA, DSC analysis, and absorption at λ{sub max} = 298 nm was determined by UV-Vis spectrophotometer.

1-(2-Ethoxy-2-methyl-2H-chromen-3-ylethanone

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Afsaneh Zonouzi

2009-04-01

Full Text Available The Csp3 atom of the chromenyl fused-ring system in the title compound, C14H16O3, deviates by 0.407 (2 Å from the plane of the other atoms (r.m.s. deviation = 0.041 Å. The ethoxy substituent occupies a pseudo-axial position.

Crystal structure, vibrational spectra, optical and DFT studies of bis (3-azaniumylpropyl) azanium pentachloroantimonate (III) chloride monohydrate (C6H20N3)SbCl5·Cl·H2O

Science.gov (United States)

Ahmed, Houssem Eddine; Kamoun, Slaheddine

2017-09-01

The crystal structure of (C6H20N3)SbCl5·Cl·H2O is built up of [NH3(CH2)3NH2(CH2)3NH3]3 + cations, [SbCl5]2 - anions, free Cl- anions and neutral water molecules connected together by Nsbnd H ⋯ Cl, Nsbnd H ⋯ O and Osbnd H ⋯ Cl hydrogen bonds. The optical band gap determined by diffuse reflection spectroscopy (DRS) is 3.78 eV for a direct allowed transition. Optimized molecular geometry, atomic Mulliken charges, harmonic vibrational frequencies, HOMO-LUMO and related molecular properties of the (C6H20N3)SbCl5·Cl·H2O compound were calculated by Density functional theory (DFT) using B3LYP method with GenECP sets. The calculated structural parameters (bond lengths and angles) are in good agreement with the experimental XRD data. The vibrational unscaled wavenumbers were calculated and scaled by a proper scaling factor of 0.984. Acceptable consistency was observed between calculated and experimental results. The assignments of wavenumbers were made on the basis of potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The HOMO-LUMO study was extended to calculate various molecular parameters like ionization potential, electron affinity, global hardness, electro-chemical potential, electronegativity and global electrophilicity of the given molecule.

Structurally characterized 1,1,3,3-tetramethylguanidine solvated magnesium aryloxide complexes: [Mg(mu-OEt)(DBP)(H-TMG)]2, [Mg(mu-OBc)(DBP)(H-TMG)]2, [Mg(mu-TMBA)(DBP)(H-TMG)]2, [Mg(mu-DPP)(DBP)(H-TMG)]2, [Mg(BMP)2(H-TMG)2], [Mg(O-2,6-Ph2C6H3)2 (H-TMG)2].

Science.gov (United States)

Monegan, Jessie D; Bunge, Scott D

2009-04-06

The synthesis and structural characterization of several 1,1,3,3-tetramethylguanidine (H-TMG) solvated magnesium aryloxide complexes are reported. Bu(2)Mg was successfully reacted with H-TMG, HOC(6)H(3)(CMe(3))(2)-2,6 (H-DBP), and either ethanol, a carboxylic acid, or diphenyl phosphate in a 1:1 ratio to yield the corresponding [Mg(mu-L)(DBP)(H-TMG)](2) where L = OCH(2)CH(3) (OEt, 1), O(2)CC(CH(3))(3) (OBc, 2), O(2)C(C(6)H(2)-2,4,6-(CH(3))(3)) (TMBA, 3), or O(2)P(OC(6)H(5))(2) (DPP, 4). Bu(2)Mg was also reacted with two equivalents of H-TMG and HOC(6)H(3)(CMe(3))-2-(CH(3))-6 (BMP) or HO-2,6-Ph(2)C(6)H(3) to yield [Mg(BMP)(2)(H-TMG)(2)] (5) and [Mg(O-2,6-Ph(2)C(6)H(3))(2)(H-TMG)(2)] (6). Compounds 1-6 were characterized by single-crystal X-ray diffraction. Polymerization of l- and rac-lactide with 1 was found to generate polylactide (PLA). A discussion concerning the relevance of compounds 2 - 4 to the structure of Mg-activated phosphatase enzymes is also provided. The bulk powders for all complexes were found to be in agreement with the crystal structures based on elemental analyses, FT-IR spectroscopy, and (1)H, (13)C and (31)P NMR studies.

5-Chloro-5′′-[4-(dimethylaminobenzylidene]-4′-[4-(dimethylaminophenyl]-1′,1′′-dimethyldispiro[indoline-3,2′-pyrrolidine-3′,3′′-piperidine]-2,4′′-dione

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I. S. Ahmed Farag

2014-01-01

Full Text Available The title compound, C34H38ClN5O2, has spiro links connecting the pyrrolidine ring and indole residue, as well as the piperidine and pyrrolidine rings. A half-chair conformation is found for the piperidine ring with the C atom connected to the spiro-C atom lying 0.738 (4 Å out of the plane of the remaining five atoms (r.m.s. deviation = 0.0407 Å. The methylene C atom is the flap in the envelope conformation for the pyrrolidine ring. In the crystal, supramolecular chains are sustained by alternating eight-membered {...HNCO}2 and 14-membered {...HC5O}2 synthons. Chains are connected into a three-dimensional network by (pyrrolidine-bound phenyl-methylC—H...π(pyrrolidine-bound phenyl edge-to-face interactions.

Design and syntheses of hybrid metal-organic materials based on K3[M(C2O4)3]·3H2O [M(III)=Fe, Al, Cr] metallotectons

Science.gov (United States)

Sun, Yayong; Zong, Yingxia; Ma, Haoran; Zhang, Ao; Liu, Kang; Wang, Debao; Wang, Wenqiang; Wang, Lei

2016-05-01

By using K3[M(C2O4)3]·3H2O [M(III)=Fe, Al, Cr] (C2O42-=oxalate) metallotectons as the starting material, we have synthesized eight novel complexes with formulas [{Fe(C2O4)2(H2O)2}2]·(H-L1)2·H2O 1, [Fe(C2O4)Cl2]·(H2-L2)0.5·(L2)0.5·H2O 2, [{Fe(C2O4)1.5Cl2}2]·(H-L3)43, [Fe2(C2O4)Cl8]·(H2-L4)2·2H2O 4, K[Al(C2O4)3]·(H2-L5)·2H2O 5, K[Al(C2O4)3]·(H-L6)2·2H2O 6, K[Cr(C2O4)3]·2H2O 7, Na[Fe(C2O4)3]·(H-L6)2·2H2O 8 (with L1=4-dimethylaminopyridine, L2=2,3,5,6-tetramethylpyrazine, L3=2-aminobenzimidazole, L4=1,4-bis-(1H-imidazol-1-yl)benzene, L5=1,4-bis((2-methylimidazol-1-yl)methyl)benzene, L6=2-methylbenzimidazole). Their structures have been determined by single-crystal X-ray diffraction analyses, elemental analyses, IR spectra and thermogravimetric analyses. Compound 3 is a 2D H-bonded supramolecular architecture. Others are 3D supramolecular structures. Compound 1 shows a [Fe(C2O4)2(H2O)2]- unit and 3D antionic H-bonded framework. Compound 2 features a [Fe(C2O4)Cl2]- anion and 1D iron-oxalate-iron chain. Compound 3 features a [Fe2(C2O4)3Cl4]4- unit. Compound 4 features distinct [Fe2(C2O4)Cl8]4- units, which are mutual linked by water molecules to generated a 2D H-bonded network. Compound 5 features infinite ladder-like chains constructed by [Al(C2O4)3]3- units and K+ cations. The 1D chains are further extended into 3D antionic H-bonded framework through O-H···O H-bonds. Compounds 6-8 show 2D [KAl(C2O4)3]2- layer, [KCr(C2O4)3]2- layer and [NaFe(C2O4)3]2- layer, respectively.

4,6-Dichloro-2-((E-{4-[(E-3,5-dichloro-2-hydroxybenzylideneamino]butylimino}methylphenol

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Hadi Kargar

2012-07-01

Full Text Available The asymmetric unit of the title compound, C18H16Cl4N2O2, comprises half of a potentially tetradentate Schiff base ligand. It is located about a twofold rotation axis that bisects the central C—C bond of the butane-1,4-diamine group. There are two intramolecular O—H...N hydrogen bonds making S(6 ring motifs. In the crystal, molecules are linked by pairs of weak C—H...Cl interactions, forming inversion dimers, which are further connected by C—H...O hydrogen bonds into two-dimensional frameworks that lie parallel to (001.

Magnetic measurements and neutron diffraction study of the layered hybrid compounds Mn(C8H4O4)(H2O)2 and Mn2(OH)2(C8H4O4)

International Nuclear Information System (INIS)

Sibille, Romain; Mesbah, Adel; Mazet, Thomas; Malaman, Bernard; Capelli, Silvia; François, Michel

2012-01-01

Mn(C 8 H 4 O 4 )(H 2 O) 2 and Mn 2 (OH) 2 (C 8 H 4 O 4 ) layered organic–inorganic compounds based on manganese(II) and terephthalate molecules (C 8 H 4 O 4 2− ) have been studied by DC and AC magnetic measurements and powder neutron diffraction. The dihydrated compound behaves as a 3D antiferromagnet below 6.5 K. The temperature dependence of its χT product is typical of a 2D Heisenberg system and allows determining the in-plane exchange constant J≈−7.4 K through the carboxylate bridges. The magnetic structure confirms the in-plane nearest neighbor antiferromagnetic interactions and the 3D ordering. The hydroxide based compound also orders as a 3D antiferromagnet with a higher Néel temperature (38.5 K). Its magnetic structure is described from two antiferromagnetically coupled ferromagnetic sublattices, in relation with the two independent metallic sites. The isothermal magnetization data at 2 K are consistent with the antiferromagnetic ground-state of these compounds. However, in both cases, a slope change points to field-induced modification of the magnetic structure. - Graphical abstract: The macroscopic magnetic properties and magnetic structures of two metal-organic frameworks based on manganese (II) and terephthalate molecules are presented. Highlights: ► Magnetic study of Mn(C 8 H 4 O 4 )(H 2 O) 2 and Mn 2 (OH) 2 (C 8 H 4 O 4 ). ► Two compounds with common features (interlayer linker/distance, S=5/2 spin). ► Magnetic measurements quantitatively analyzed to deduce exchange constants. ► Magnetic structures determined from neutron powder diffraction experiments.