Sample records for dimethylpropane 2,2

  1. Fragrance material review on 1-(2,4-dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one.

    Scognamiglio, J; Letizia, C S; Api, A M


    A toxicologic and dermatologic review of 1-(2,4-dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one when used as a fragrance ingredient is presented. 1-(2,4-Dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one is a member of the fragrance structural group Alkyl Cyclic Ketones. These fragrances can be described as being composed of an alkyl, R1, and various substituted and bicyclic saturated or unsaturated cyclic hydrocarbons, R2, in which one of the rings may include up to 12 carbons. Alternatively, R2 may be a carbon bridge of C2-C4 carbon chain length between the ketone and cyclic hydrocarbon. This review contains a detailed summary of all available toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. Available data for 1-(2,4-dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one were evaluated then summarized and includes physical properties, acute toxicity, skin irritation, sensitization, and genotoxicity data. A safety assessment of the entire Alkyl Cyclic Ketones will be published simultaneously with this document; please refer to Belsito et al. (Belsito, D., Bickers, D., Bruze, M., Calow, P., Dagli, M., Fryer, A.D., Greim, H., Miyachi, Y., Saurat, J.H., Sipes, I.G., 2013. A Toxicologic and Dermatologic Assessment of Alkyl Cyclic Ketones When Used as Fragrance Ingredients (submitted for publication)) for an overall assessment of the safe use of this material and all Alkyl Cyclic Ketones in fragrances. Copyright © 2013 Elsevier Ltd. All rights reserved.

  2. {4,4′,6,6′-Tetraiodo-2,2′-[(2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene]diphenolato}nickel(II

    Hadi Kargar


    Full Text Available The asymmetric unit of the title compound, [Ni(C19H16I4N2O2], comprises half of a Schiff base complex. The NiII atom is located on a twofold rotation axis which also bisects the central C atom of the 2,2-dimethylpropane group of the ligand. The geometry around the NiII atom is distorted square-planar, with a dihedral angle of 21.7 (3° between the symmetry-related N/Ni/O coordination planes. The dihedral angle between the symmetry-related benzene rings is 27.9 (3°. In the crystal, short intermolecular I...I [3.8178 (9 and 3.9013 (10 Å] interactions are present.

  3. Poly[μ-bromido-μ-(2,2-dimethylpropane-1,3-diyl diisocyanide-silver(I]: a powder diffraction study

    Mahmoud Al-Ktaifani


    Full Text Available In the title compound, [AgBr(C7H10N2]n, adjacent Ag(I atoms are bridged by bidentate CNCH2C(CH32CH2NC ligands via the NC groups, forming [Ag{CNCH2C(CH32CH2NC}]n chains with the metal atom in a distorted tetrahedral coordination. The bromide counter-anions cross-link the Ag(I atoms of the chains, forming a two-dimensional polymeric network {[AgI(CNCH2C(CH32CH2NC]Br}n extending parallel to (010. The polymeric structure is similar to that of the very recently reported Cl−, I− and NO3− analogues. This gives a strong indication that 2,2-dimethylpropane-1,3-diyl diisocyanide is a potential ligand for giving polymeric structures on treatment with AgX (X = Cl−, Br−, I− or NO3− regardless of the counter-anion used.

  4. 4,4′-Dichloro-2,2′-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne]diphenol

    Chin Sing Yeap


    Full Text Available The crystal of the title Schiff base compound, C19H20Cl2N2O2, contains of two crystallographically independent molecules with similar conformations. In each molecule, two intramolecular O—H...N bonds generate S(6 motifs. The N atoms are also in close proximity to two H atoms of the dimethylpropane groups, with H...N distances between 2.59 and 2.62 Å. The imine group is coplanar with the benzene ring. The dihedral angles between the benzene rings in the two independent molecules are 58.20 (12 and 47.95 (12°. The structure displays short intermolecular Cl...Cl [3.3869 (11 Å] and Cl...O [3.175 (2–3.204 (2 Å] interactions. The crystal structure is further stabilized by weak intermolecular C—H...O, C—H...π and π–π [centroid–centroid distances 3.6416 (13–3.8705 (14 Å] interactions.

  5. Aqua{4,4',6,6'-tetrachloro-2,2'-[(2,2-dimethylpropane-1,3-diyl)bis(nitrilomethanylylidene)]diphenolato}zinc.

    Kargar, Hadi; Kia, Reza; Abbasian, Saeideh; Tahir, Muhammad Nawaz


    The asymmetric unit of the title compound, [Zn(C(19)H(16)Cl(4)N(2)O(2))(H(2)O)], comprises two crystallographically independent mol-ecules. The geometry around the Zn(II) atoms is distorted trigonal-bipyramidal, supported by the N(2)O(2) donor atoms of the tetradentate Schiff base and a coordinating water mol-ecule. The dihedral angles between the benzene rings in the two mol-ecules are 34.10 (15) Å and 30.61 (15) Å. In the crystal, neighbouring independent mol-ecules are linked by pairs of O-H⋯O hydrogen bonds, forming dimers with R(2) (2)(6) ring motifs, and by O-H⋯Cl hydrogen bonds. There are short Cl⋯Cl [3.4728 (16), 3.4863 (16), and 3.388 (1) Å] contacts present, and mol-ecules are also linked by C-H⋯O and π-π [centroid-centroid distance = 3.671 (2) Å] inter-actions.

  6. Aqua{4,4′,6,6′-tetrachloro-2,2′-[(2,2-dimethylpropane-1,3-diyl)bis(nitrilomethanylylidene)]diphenolato}zinc

    Kargar, Hadi; Kia, Reza; Abbasian, Saeideh; Tahir, Muhammad Nawaz


    The asymmetric unit of the title compound, [Zn(C19H16Cl4N2O2)(H2O)], comprises two crystallographically independent mol­ecules. The geometry around the ZnII atoms is distorted trigonal–bipyramidal, supported by the N2O2 donor atoms of the tetradentate Schiff base and a coordinating water mol­ecule. The dihedral angles between the benzene rings in the two mol­ecules are 34.10 (15) Å and 30.61 (15) Å. In the crystal, neighbouring independent mol­ecules are linked by pairs of O—H⋯O hydrogen bonds, forming dimers with R 2 2(6) ring motifs, and by O—H⋯Cl hydrogen bonds. There are short Cl⋯Cl [3.4728 (16), 3.4863 (16), and 3.388 (1) Å] contacts present, and mol­ecules are also linked by C—H⋯O and π–π [centroid–centroid distance = 3.671 (2) Å] inter­actions. PMID:22807766

  7. Bis{(E-3-[2-(hydroxyiminopropanamido]-2,2-dimethylpropan-1-aminium} bis[μ-(E-N-(3-amino-2,2-dimethylpropyl-2-(hydroxyiminopropanamido(2−]bis{[(E-N-(3-amino-2,2-dimethylpropyl-2-(hydroxyiminopropanamide]copper(II} bis((E-{3-[2-(hydroxyiminopropanamido]-2,2-dimethylpropyl}carbamate acetonitrile disolvate

    Andrii I. Buvailo


    Full Text Available The reaction between copper(II nitrate and (E-N-(3-amino-2,2-dimethylpropyl-2-(hydroxyiminopropanamide led to the formation of the dinuclear centrosymmetric copper(II title complex, (C8H18N3O22[Cu2(C8H15N3O22(C8H17N3O22](C9H16N3O42·2CH3CN, in which an inversion center is located at the midpoint of the Cu2 unit in the center of the neutral [Cu2(C8H15N3O22(C8H17N3O22] complex fragment. The Cu2+ ions are connected by two N—O bridging groups [Cu...Cu separation = 4.0608 (5 Å] while the CuII ions are five-coordinated in a square-pyramidal N4O coordination environment. The complex molecule co-crystallizes with two molecules of acetonitrile, two molecules of the protonated ligand (E-3-[2-(hydroxyiminopropanamido]-2,2-dimethylpropan-1-aminium and two negatively charged (E-{3-[2-(hydroxyiminopropanamido]-2,2-dimethylpropyl}carbamate anions, which were probably formed as a result of condensation between (E-N-(3-amino-2,2-dimethylpropyl-2-(hydroxyiminopropanamide and hydrogencarbonate anions. In the crystal, the complex fragment [Cu2(C8H15N3O22(C8H17N3O22] and the ion pair C8H18N3O2+.C9H16N3O4− are connected via an extended system of hydrogen bonds.

  8. Bis-{(E)-3-[2-(hy-droxy-imino)-propan-amido]-2,2-dimethyl-propan-1-aminium} bis[μ-(E)-N-(3-amino-2,2-dimethyl-prop-yl)-2-(hy-droxy-imino)-propanamido-(2-)]bis-{[(E)-N-(3-amino-2,2-dimethyl-prop-yl)-2-(hy-droxy-imino)-propanamide]-copper(II)} bis-((E)-{3-[2-(hy-droxy-imino)-propanamido]-2,2-dimethyl-prop-yl}carbamate) acetonitrile disolvate.

    Buvailo, Andrii I; Pavlishchuk, Anna V; Penkova, Larysa V; Kotova, Natalia V; Haukka, Matti


    The reaction between copper(II) nitrate and (E)-N-(3-amino-2,2-dimethyl-prop-yl)-2-(hy-droxy-imino)-propanamide led to the formation of the dinuclear centrosymmetric copper(II) title complex, (C8H18N3O2)2[Cu2(C8H15N3O2)2(C8H17N3O2)2](C9H16N3O4)2·2CH3CN, in which an inversion center is located at the midpoint of the Cu2 unit in the center of the neutral [Cu2(C8H15N3O2)2(C8H17N3O2)2] complex fragment. The Cu(2+) ions are connected by two N-O bridging groups [Cu⋯Cu separation = 4.0608 (5) Å] while the Cu(II) ions are five-coordinated in a square-pyramidal N4O coordination environment. The complex mol-ecule co-crystallizes with two mol-ecules of acetonitrile, two mol-ecules of the protonated ligand (E)-3-[2-(hy-droxy-imino)-propanamido]-2,2-dimethyl-propan-1-aminium and two negatively charged (E)-{3-[2-(hy-droxy-imino)-propanamido]-2,2-dimethyl-prop-yl}carbamate anions, which were probably formed as a result of condensation between (E)-N-(3-amino-2,2-dimethyl-prop-yl)-2-(hy-droxy-imino)-propanamide and hydro-gencarbonate anions. In the crystal, the complex fragment [Cu2(C8H15N3O2)2(C8H17N3O2)2] and the ion pair C8H18N3O2(+.)C9H16N3O4(-) are connected via an extended system of hydrogen bonds.

  9. N,N′-Bis(4-chlorobenzylidene-2,2-dimethylpropane-1,3-diamine

    Reza Kia


    Full Text Available The title compound, C19H20Cl2N2, is a potential bidentate Schiff base ligand. Intramolecular C—H...N hydrogen bonds form five-membered rings, generating S(5 ring motifs. Each imino functional group is coplanar with its adjacent benzene ring; the two benzene rings form a dihedral angle of 51.30 (4°. An interesting feature of the crystal structure is weak intermolecular Cl...Cl [3.4752 (4 Å] and Cl...N [3.2927 (9 Å] interactions. Intermolecular Cl...N interactions link molecules into dimers with R22(22 ring motifs. The crystal structure is further stabilized by weak π–π [centroid–centroid distances = 3.6970 (6–3.8560 (6 Å] interactions.

  10. 4,4′-[2,2-Dimethylpropane-1,3-diylbis(nitrilomethylidyne]dibenzonitrile

    Reza Kia


    Full Text Available The title compound, C21H20N4, is a bidentate Schiff base ligand. An intramolecular C—H...N hydrogen bond forms a five-membered ring, producing an S(5 ring motif. The cyano and imino [–C(H2—N=C–] functional groups are coplanar with the benzene ring in each half of the molecule. The packing of the molecules is controlled by C—H...π and π–π interactions [centroid-to-centroid distance = 3.6944 (8 Å].

  11. {2,2′-[(2,2-Dimethylpropane-1,3-diyldinitrilobis(phenylmethylidyne]diphenolato}copper(II

    Hadi Kargar


    Full Text Available The complete molecule of the title complex, [Cu(C31H28N2O2], is generated by the application of twofold symmetry; the Cu and CMe2 atoms lie on the axis. The geometry around the CuII atom is distorted square-planar. The dihedral angle between the two phenyl rings is 76.0 (3 °. The crystal packing is stabilized by intermolecular C—H...π interactions.

  12. {4,4',6,6'-Tetra-chloro-2,2'-[2,2-dimethyl-propane-1,3-diylbis(nitrilo-methanylyl-idene)]}copper(II).

    Kargar, Hadi; Kia, Reza; Abbasian, Saeideh; Tahir, Muhammad Nawaz


    In the title Schiff base complex, [Cu(C(19)H(16)Cl(4)N(2)O(2))], the geometry around the Cu(II) atom is distorted square-planar defined by the N(2)O(2) donor atoms of the coordinated ligand. The dihedral angle between the substituted benzene rings is 29.95 (16)°. In the crystal, mol-ecules are linked along the b axis, forming individual dimers through C-H⋯O inter-actions. The crystal structure is further stabilized by inter-molecular π-π inter-actions [centroid-centroid distance = 3.6131 (17) Å].

  13. {4,4',6,6'-Tetra-chloro-2,2'-[2,2-dimethyl-propane-1,3-diylbis(nitrilo-methanylyl-idene)]}nickel(II).

    Kargar, Hadi; Kia, Reza; Abbasian, Saeideh; Tahir, Muhammad Nawaz


    In the title compound, [Ni(C(19)H(16)Cl(4)N(2)O(2))], the Ni(II) ion is in a distorted square-planar environment coordinated by two N atoms and two O atoms of the tetra-dentate ligand. The dihedral angle between the benzene rings is 24.8 (2)°. In the crystal, mol-ecules are linked into chains along the b axis by weak C-H⋯O and C-H⋯Cl inter-actions. An inter-molecular Cl⋯Cl [3.4564 (19) Å] inter-action is present which is shorter than the sum of the van der Waals radii of Cl atoms (3.50 Å).

  14. 6,6′-Diethoxy-2,2′-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne]diphenol

    Hoong-Kun Fun


    Full Text Available In the crystal structure, the title Schiff base compound, C23H30N2O4, exhibits crystallographic twofold rotation symmetry. The imino group is coplanar with the aromatic ring with an N—C—C—C torsion angle of -179.72 (9°. An intramolecular O—H...N hydrogen bond forms a six-membered ring, producing an S(6 ring motif. The dihedral angle between symmetry related benzene rings is 28.05 (5°. The ethoxy group makes a C—O—C—C torsion angle of −7.20 (16° with the benzene ring. The crystal structure is stabilized by intermolecular C—H...π interactions.

  15. {6,6′-Dimethoxy-2,2′-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne]diphenolato}nickel(II 1.78-hydrate

    Hoong-Kun Fun


    Full Text Available In the title complex, [Ni(C21H24N2O4]·1.78H2O, the NiII ion has a slightly distorted planar geometry, coordinated by the two N and two O atoms of the tetradentate Schiff base ligand, with a mean deviation of 0.272 Å from the NiN2O2 plane. The N and O donor atoms are mutually cis. The dihedral angle between two benzene rings of the ligand is 38.86 (8°. There are also three solvent water molecules, two of which lie across different crystallographic twofold rotation axes; one of these is partially occupied with a refined occupancy factor of 0.570 (7. The water molecules are linked together as tetramers in R22(8 ring motifs, which also connect two neighbouring molecules of the complex through a network of O—H...O hydrogen bonds. The crystal structure is further stabilized by intermolecular C—H...O and C—H...π interactions, which link neighbouring molecules into extended chains along the b axis. Other interesting features of the crystal structure are the short intermolecular C...C [3.204 (3–3.365 (3 Å] and the C...O [3.199 (2–3.205 (2 Å] contacts which are shorter than the sum of the van der Waals radii of these atoms.

  16. {6,6′-Diethoxy-2,2′-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne]diphenolato}nickel(II monohydrate

    Hadi Kargar


    Full Text Available In the title complex, [Ni(C23H28N2O4]·H2O, the NiII ion is coordinated by the N2O2 unit of the tetradentate Schiff base ligand in a slightly distorted planar geometry. The asymmetric unit of the title compound comprises one complex molecule and a water molecule of crystallization. The H atoms of the water molecule make bifurcated intermolecular hydrogen bonds with the O atoms of the phenolate and ethoxy groups with R12(5 and R12(6 ring motifs, which may, in part, influence the molecular configuration. The dihedral angle between the two benzene rings is 31.43 (5°. The crystal structure is further stabilized by intermolecular C—H...O and C—H...π interactions, which link neighbouring molecules into one-dimensional extended chains along the a axis. An interesting feature of the crystal structure is the short intermolecular C...C [3.3044 (14 Å] contact which is shorter than the sum of the van der Waals radii.

  17. Dioxido{4,4′,6,6′-tetrabromo-2,2′-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene]diphenolato}molybdenum(VI

    Hadi Kargar


    Full Text Available The asymmetric unit of the title compound, [Mo(C19H16Br4N2O2O2], comprises two molecules. The coordination environments around the MoVI atoms are distorted octahedral, defined by two oxide ligands and an N2O2 donor set of the tetradentate Schiff base in each molecule. The dihedral angles between the benzene rings in the molecules are 76.2 (3 and 77.7 (3°. An interesting feature of the crystal structure is the presence of Br...Br contacts [3.4407 (11, 3.5430 (11 and 3.6492 (10 Å], which are shorter than the sum of the van der Waals radius of Br atoms (3.70 Å. The crystal structure is further stabilized by intermolcular C—H...Br and C—H...π interactions. The crystal under investigation was twinned by nonmerohedry in a 0.053 (1:0.947 (1 ratio.

  18. {4,4′,6,6′-Tetrachloro-2,2′-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene]}copper(II

    Hadi Kargar


    Full Text Available In the title Schiff base complex, [Cu(C19H16Cl4N2O2], the geometry around the CuII atom is distorted square-planar defined by the N2O2 donor atoms of the coordinated ligand. The dihedral angle between the substituted benzene rings is 29.95 (16°. In the crystal, molecules are linked along the b axis, forming individual dimers through C—H...O interactions. The crystal structure is further stabilized by intermolecular π–π interactions [centroid–centroid distance = 3.6131 (17 Å].

  19. Aqua{4,4′,6,6′-tetrachloro-2,2′-[(2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene]diphenolato}zinc

    Hadi Kargar


    Full Text Available The asymmetric unit of the title compound, [Zn(C19H16Cl4N2O2(H2O], comprises two crystallographically independent molecules. The geometry around the ZnII atoms is distorted trigonal–bipyramidal, supported by the N2O2 donor atoms of the tetradentate Schiff base and a coordinating water molecule. The dihedral angles between the benzene rings in the two molecules are 34.10 (15 Å and 30.61 (15 Å. In the crystal, neighbouring independent molecules are linked by pairs of O—H...O hydrogen bonds, forming dimers with R22(6 ring motifs, and by O—H...Cl hydrogen bonds. There are short Cl...Cl [3.4728 (16, 3.4863 (16, and 3.388 (1 Å] contacts present, and molecules are also linked by C—H...O and π–π [centroid–centroid distance = 3.671 (2 Å] interactions.

  20. {4,4′,6,6′-Tetrachloro-2,2′-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene]}nickel(II

    Hadi Kargar


    Full Text Available In the title compound, [Ni(C19H16Cl4N2O2], the NiII ion is in a distorted square-planar environment coordinated by two N atoms and two O atoms of the tetradentate ligand. The dihedral angle between the benzene rings is 24.8 (2°. In the crystal, molecules are linked into chains along the b axis by weak C—H...O and C—H...Cl interactions. An intermolecular Cl...Cl [3.4564 (19 Å] interaction is present which is shorter than the sum of the van der Waals radii of Cl atoms (3.50 Å.

  1. {4,4′-Dibromo-2,2′-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene]diphenolato-κ4O,N,N′,O′}nickel(II

    Saeed Rayati


    Full Text Available In the title compound, [Ni(C19H18Br2N2O2], the NiII ion, lying on a twofold rotation axis, is coordinated by two N atoms and two O atoms from the Schiff base ligand in a distorted square-planar geometry. Weak intermolecular C—H...O hydrogen bonds stabilize the crystal structure.

  2. A novel synthetic route for 2-[2-(2,2,2-trifluoroethoxy)phenoxy] ethanamine

    Xiao Chuan Luo; Guo Hua Chen; Hui Bin Zhang; Wen Long Huang


    2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethanamine is the key intermediate of Silodosin, the α1-adrenoceptor antagonist for thetreatment of benign prostatic hyperplasia. In order to obtain this intermediate, we developed a novel synthetic route by utilizing 2-nitrochlorobenzene as the starting material via O-alkylation, reduction, diazotization, acidolysis, etherification, condensation andhydrazinolysis. The highlight of this method lies on its convenience and economy in accessing this intermediate.

  3. Imperial Valley College 2+2+2 Project Handbook.

    Marquez, Ralph

    This handbook of the Imperial Valley College (IVC) 2+2+2 Project provides an overview of the development of an articulated education program for business and law enforcement careers, involving six local high schools and San Diego State University, Imperial Valley Campus. Following a brief introduction to the 2+2+2 project in section I, section II…

  4. Enatioselective[2+2+2] Cycloaddition as A Synthetic Tool

    T.Shibata; S.Yoshida; M.Otsuka; Y.Arai; K.Endo


    1 Results Transition metal-catalyzed [2+2+2] cycloaddition is one of the most efficient protocols for the construction of six-membered ring system.Our group has comprehensively studied various types of highly enantioselective [2+2+2] cycloaddition for the synthesis of chiral cycloadducts; we already reported an iridium-catalyzed intermolecular [2+2+2] cycloaddition between α,ω-diynes,having various tethers and substituents on the alkyne termini,and monoalkynes,possessing oxygen or/and nitrogen functiona...

  5. Biphenyl-4-yl 2,2,2-trichloroethyl sulfate

    Xueshu Li


    Full Text Available The molecular structure of the title compound, C14H11Cl3O4S, displays a biphenyl dihedral angle of 4.9 (2° between the benzene rings, which is significantly smaller than the calculated dihedral angle of 41.2° of biphenyl derivatives without ortho substituents. The CAr—O bond length of 1.432 (4 Å is comparable with other sulfuric acid biphenyl-4-yl ester 2,2,2-trichloroether ester derivatives without electronegative substituents in the sulfated phenyl ring.

  6. Nicotinamide–2,2,2-trifluoroethanol (2/1

    Julie Bardin


    Full Text Available The nicotinamide (NA molecules of the title compound, 2C6H6N2O·C2H3F3O, form centrosymmetric R22(8 hydrogen-bonded dimers via N—H...O contacts. The asymmetric unit contains two molecules of NA and one trifluoroethanol molecule disordered over two sites of equal occupancy. The packing consists of alternating layers of nicotinamide dimers and disordered 2,2,2-trifluoroethanol molecules stacking in the c-axis direction. Intramolecular C—H...O and intermolecular N—H...N, O—H...N, C—H...N, C—H...O and C—H...F interactions are present.

  7. Two New Dicyanamide Coordination Polymers with Alternating Parallel Chains: {Mn(dmpz)[N(CN)2]2}2 and {Cu(dmpz)[N(CN)2]2}2

    罗俊; 周锡庚; 侯秀峰; 吴惠霞; 翁林红; 李艳荣


    Two new dicyanamide coordination polymers, {Mn(dmpz)[N(CN)2]2}2 (1) and {Cu(dmpz)[N(CN)2]2}2 (2)(dmpz=3,5-dimethylpyrazole), were synthesized and characterized by single crystal X-ray diffraction analysis and IR spectroscopy. In 1 and 2 the metal ions have two different coordination modes, where one is coordinated to four dicyanamide anions and two monodentate dmpz molecules to form a slightly distorted octahedral geometry, while the other adopts octahedral geometry, surrounded by four nitrile N atoms and two amide N atoms of the dicyanamide anions. Both complexes contain two alternating chains that are parallel to each other.

  8. 1-Methoxy-3-o-tolylbicyclo[2.2.2]oct-5-ene-2,2-dicarbonitrile

    Orhan Büyükgüngör


    Full Text Available In the title compound, C18H18N2O, the cyclohexene and cyclohexane rings of the bicyclo[2.2.2]oct-5-ene unit adopt distorted boat conformations. In the crystal, molecules exist as C—H...N hydrogen-bonded centrosymmetric R22(14 dimers, which are further linked by C—H...π interactions.

  9. 36 CFR 2.2 - Wildlife protection.


    ... 36 Parks, Forests, and Public Property 1 2010-07-01 2010-07-01 false Wildlife protection. 2.2... PROTECTION, PUBLIC USE AND RECREATION § 2.2 Wildlife protection. (a) The following are prohibited: (1) The taking of wildlife, except by authorized hunting and trapping activities conducted in accordance...

  10. 18 CFR 2.2 - Transmission lines.


    ... 18 Conservation of Power and Water Resources 1 2010-04-01 2010-04-01 false Transmission lines. 2.2 Section 2.2 Conservation of Power and Water Resources FEDERAL ENERGY REGULATORY COMMISSION, DEPARTMENT OF ENERGY GENERAL RULES GENERAL POLICY AND INTERPRETATIONS Statements of General Policy and...

  11. Antimicrobial, antioxidant, cytotoxic and molecular docking properties of N-benzyl-2,2,2-trifluoroacetamide

    Balachandran, C.; Kumar, P. Saravana; Arun, Y.; Duraipandiyan, V.; Sundaram, R. Lakshmi; Vijayakumar, A.; Balakrishna, K.; Ignacimuthu, S.; Al-Dhabi, N. A.; Perumal, P. T.


    N-Benzyl-2,2,2-trifluoroacetamide was obtained by acylation of benzylamine with trifluoroacetic anhydride using Friedel-Crafts acylation method. The synthesised compound was confirmed by spectroscopic and crystallographic techniques. N-Benzyl-2,2,2 -trifluoroacetamide was assessed for its antimicrobial, antioxidant, cytotoxic and molecular docking properties. It showed good antifungal activity against tested fungi and moderate antibacterial activity. The minimum inhibitory concentration values of N-benzyl-2,2,2 -trifluoroacetamide against fungi were 15.62 μg/mL against A. flavus, 31.25 μg/mL against B. Cinerea and 62.5 μg/mL against T. mentagrophytes, Scopulariopsis sp., C. albicans and M. pachydermatis. N-Benzyl-2,2,2-trifluoroacetamide showed 78.97 ± 2.24 of antioxidant activity at 1,000 μg/mL. Cupric ion reducing antioxidant capacity of N-benzyl-2,2,2-trifluoroacetamide was dependent on the concentration. Ferric reducing antioxidant power assay of N-benzyl-2,2,2-trifluoroacetamide showed (1.352 ± 0.04 mM Fe(II)/g) twofold higher value compared to the standard. N-Benzyl-2,2,2-trifluoroacetamide showed 75.3 % cytotoxic activity at the dose of 200 μg/mL with IC50 (54.7 %) value of 100 μg/mL. N-Benzyl-2,2,2-trifluoroacetamide was subjected to molecular docking studies for the inhibition AmpC beta-lactamase, Glucosamine-6-Phosphate Synthase and lanosterol 14 alpha-demethylase (CYP51) enzymes which are targets for antibacterial and antifungal drugs. Docking studies of N-benzyl-2,2,2-trifluoroacetamide showed low docking energy. N-Benzyl-2,2,2-trifluoroacetamide can be evaluated further for drug development.

  12. Synthesis and Characterization of Cationic Low-Valent Gallium Complexes of Cryptand[2.2.2].

    Bourque, Jeremy L; Boyle, Paul D; Baines, Kim M


    The synthesis and characterization of two bimetallic, cationic low-valent gallium-cryptand[2.2.2] complexes is reported. The reaction of cryptand[2.2.2] with Ga2Cl4 gave two different cations, [Ga3Cl4 (crypt-222)](+) (1) or [Ga2Cl2 (crypt-222)](2+) (2), depending on whether or not trimethylsilyl triflate (Me3SiOTf) was added as a co-reagent. Complexes 1 and 2 are the first examples of bimetallic cryptand[2.2.2] complexes, as well as the first low-valent gallium-cryptand[2.2.2] complexes. Computational methods were used to evaluate the bonding in the gallium cores.

  13. Solvolise de tosilatos de 1-aril-2,2,2-trialogenoetila

    Lima, Carmen de


    Dissertação (mestrado) - Universidade Federal de Santa Catarina. Centro de Ciencias Fisicas e Matematicas A solvólise dos tosilatos de 2,2,2-tricloro-1-(4-metoxifenil)etanol, 2,2,2-tricloro-1-(4-metoxifenil)etanol, 2,2,2-tricloro-1-(4-metilfenil)etanol e 2,2,2-tricloro-1-(fenil)etanol foi estudada a diversas temperaturas em vários solventes polares (etanol-água, metanol-água, metanol, etanol, trifluoroetanol, ácido fórmico e ácido acético). Os dados cinéticos indicam que os tosilatos tricl...

  14. Synthesis, crystal structure, and luminescent properties of 2-(2,2,2-trifluoroethyl)-1-indone lanthanide complexes.

    Li, Jingya; Li, Hongfeng; Yan, Pengfei; Chen, Peng; Hou, Guangfeng; Li, Guangming


    A new β-diketone, 2-(2,2,2-trifluoroethyl)-1-indone (TFI), which contains a trifluorinated alkyl group and a rigid indone group, has been designed and employed for the synthesis of two series of new TFI lanthanide complexes with a general formula [Ln(TFI)(3)L] [Ln = Eu, L = (H(2)O)(2) (1), bpy (2), and phen (3); Ln = Sm, L = (H(2)O)(2) (4), bpy (5), and phen (6); bpy = 2,2'-bipyridine, phen = 1,10-phenanthroline]. X-ray crystallographic analysis reveals that complexes 1-6 are mononuclear, with the central Ln(3+) ion eight-coordinated by six oxygen atoms furnished by three TFI ligands and two O/N atoms from ancillary ligand(s). The room-temperature photoluminescence (PL) spectra of complexes 1-6 show strong characteristic emissions of the corresponding Eu(3+) and Sm(3+) ions, and the substitution of the solvent molecules by bidentate nitrogen ligands essentially enhances the luminescence quantum yields and lifetimes of the complexes.

  15. SU(2|2) supersymmetric mechanics

    Ivanov, Evgeny; Sidorov, Stepan


    We introduce a new kind of non-relativistic ${\\cal N}{=}\\,8$ supersymmetric mechanics, associated with worldline realizations of the supergroup $SU(2|2)$ treated as a deformation of flat ${\\cal N}{=}\\,8$, $d{=}1$ supersymmetry. Various worldline $SU(2|2)$ superspaces are constructed as coset manifolds of this supergroup, and the corresponding superfield techniques are developed. For the off-shell $SU(2|2)$ multiplets $({\\bf 3,8,5})$, $({\\bf 4,8,4})$ and $({\\bf 5,8,3})$, we construct and analyze the most general superfield and component actions. Common features are mass oscillator-type terms proportional to the deformation parameter and a trigonometric realization of the superconformal group $OSp(4^*|4)$ in the conformal cases. For the simplest $({\\bf 5, 8, 3})$ model the quantization is performed.

  16. SU(2|2) supersymmetric mechanics

    Ivanov, Evgeny [Joint Institute for Nuclear Research,Dubna, Moscow Region, 141980 (Russian Federation); Lechtenfeld, Olaf [Institut für Theoretische Physik and Riemann Center for Geometry and Physics,Leibniz Universität Hannover,Appelstraße 2, 30167 Hannover (Germany); Sidorov, Stepan [Joint Institute for Nuclear Research,Dubna, Moscow Region, 141980 (Russian Federation)


    We introduce a new kind of non-relativistic N= 8 supersymmetric mechanics, associated with worldline realizations of the supergroup SU(2|2) treated as a deformation of flat N= 8, d=1 supersymmetry. Various worldline SU(2|2) superspaces are constructed as coset manifolds of this supergroup, and the corresponding superfield techniques are developed. For the off-shell SU(2|2) multiplets (3,8,5), (4,8,4) and (5,8,3), we construct and analyze the most general superfield and component actions. Common features are mass oscillator-type terms proportional to the deformation parameter and a trigonometric realization of the superconformal group OSp(4{sup ∗}|4) in the conformal cases. For the simplest (5,8,3) model the quantization is performed.

  17. 4′-Chlorobiphenyl-3-yl 2,2,2-trichloroethyl sulfate

    Xueshu Li


    Full Text Available The title compound, C14H10Cl4O4S, is a 2,2,2-trichloroethyl-protected precursor of 4′-chlorobiphenyl-3-yl sulfate, a sulfuric acid ester of 4′-chlorobiphenyl-3-ol. The Caromatic—O and O—S bond lengths of the Caromatic—O—S unit are comparable to those in structurally analogous biphenyl-4-yl 2,2,2-trichloroethyl sulfates with no electronegative chlorine substituent in the benzene ring with the sulfate ester group. The dihedral angle between the aromatic rings is 27.47 (6°.

  18. [2+2+2] Cycloaddition Reactions of Macrocyclic Systems Catalyzed by Transition Metals. A Review

    Anna Roglans


    Full Text Available Polyalkyne and enediyne azamacrocycles are prepared from arenesulfonamides and various alkyne and alkene derivatives either under basic or neutral conditions. The new family of macrocyclic substrates is tested in the [2+2+2] cycloaddition reaction. Several catalysts are used for the cycloisomerization reaction, and their enantioinduction is evaluated as appropriate. The effect of the structural features of the macrocycles, namely the ring size, substituents in precise positions and the number and type of unsaturations, on the [2+2+2] cycloaddition reaction has also been studied.

  19. Herwig++ 2.2 Release Note

    Bahr, M; Gigg, M; Grellscheid, D; Hamilton, K; Latunde-Dada, O; Platzer, S; Richardson, P; Seymour, M H; Sherstnev, AUniversity of Cambridge; Webber, Bryan R


    A new release of the Monte Carlo program Herwig++ (version 2.2) is now available. This version includes a number of improvements including: matrix elements for the production of an electroweak gauge boson, W and Z, in association with a jet; several new processes for Higgs production in association with an electroweak gauge boson; and the matrix element correction for QCD radiation in Higgs production via gluon fusion.

  20. Fungal Origins of the Bicyclo[2.2.2]diazaoctane Ring System of Prenylated Indole Alkaloids

    Finefield, Jennifer M.; Frisvad, Jens C.; Sherman, David H.


    Over eight different families of natural products consisting of nearly 70 secondary metabolites that contain the bicyclo[2.2.2]diazaoctane ring system have been isolated from various Aspergillus, Penicillium, and Malbranchea species. Since 1968, these secondary metabolites have been the focus of ...

  1. Cascade Reaction and Synthesis of Bicyclo[2,2,2]octenones

    LI Nian-Guang; WANG Jin-Xin; YOU Qi-Dong; CHU Gang; GUO Qing-Long


    During study on the remarkable cascade reaction for synthesis of compound 1, the neo-caged scaffold 2 with a heterocyclic bicyclo[2.2.2]octenone moiety and two new aUyl substituted xanthones 3, 4 were obtained besides the known caged scaffold 1.The probable reaction processes were also elucidated in this paper.

  2. Proline Catalyzed Asymmetric Aldol Reaction between Methyl Ketones and 1-Aryl-2,2,2-trifluoroethanones

    QIU Li-Hua; SHEN Zong-Xuan; SHI Chang-Qing; LIU Yan-Hua; ZHANG Ya-Wen


    Direct asymmetric aldol addition of methyl ketones to 2,2,2-trifluoro-1-phenylethanone and its ring-substituted derivatives was achieved using L-proline as a chiral promoter. Various optically active β-trifluoromethyl-β-hydroxy ketones were obtained in almost quantitative yields with moderate enantioselectivities up to 64 % ee.

  3. Quantification of Kryptofix2.2.2 in ~(18)FDG by HPLC


    2-deoxy-2-[18F] fluoro-D-glucose (18FDG) is the most commonly used radiopharmaceutical for positron emission tomography (PET). Kryptofix2.2.2 (K-222) is used as a phase-transfer catalyst in the synthesis of 18FDG.Because of its toxicity

  4. Algebraic cycles on the generic abelian fourfold with polarization of type (1,2,2,2)

    Estrella, Russell Aarón Quiñones


    In this paper we construct a non-trivial element in the higher Griff{}iths group $Griff ^{3,2}$ for the generic abelian fourfold $A^4$ with polarization of type $(1,2,2,2)$. The key idea is to use that $A^4$ can be realized as a generalized Prym variety and for this reason contains in a natural way some curves i.e. dimension 1 cycles.

  5. Photocatalytic Metal-Organic Frameworks for Selective 2,2,2-Trifluoroethylation of Styrenes.

    Yu, Xiao; Cohen, Seth M


    Synthesis of CF3-containing compounds is of great interest because of their broad use in the pharmaceutical and agrochemical industries. Herein, selective 2,2,2-trifluoroethylation of styrenes was catalyzed by Zr(IV)-based MOFs bearing visible-light photocatalysts in the form of Ir(III) polypyridyl complexes. When compared to the homogeneous Ir(III) catalyst, the MOF-based catalyst suppressed the dimerization of benzyl radicals, thus enhancing the selectivity of the desired hydroxytrifluoroethyl compounds.




    Two new 2-(2-Phenylethyl) chromones were isolated from Bothriochloa ischaemum (Grami neae). They were characterized as 5-hydroxy-6-methoxy-2-[2-(2-hydroxyphenyl)-ethyl]-chro mone(1) and 5-hydroxy-2-[2-(2-hydroxyphenyl)-ethyl]-chromone(2) by means of spectroscopic analysis, especially 2D-NMR experiments.

  7. 1,4-Diazoniabicyclo[2.2.2]octane tetrachloridocadmate(II monohydrate

    Tarek Ben Rhaiem


    Full Text Available The asymmetric unit of the title compound (C6H14N2[CdCl4]·H2O contained one 1,4-diazabicyclo[2.2.2]octane dication, a tetrahedral CdCl42− anion and a lattice water molecule. In the crystal, the solvate water molecule interacts with the cationic and anionic species via N—H...O and O—H...Cl [O...Cl = 3.289 (7 Å] hydrogen-bond interactions, respectively, leading to a layered supramolecular structure extending parallel to (011.

  8. 1,4-Diazabicyclo[2.2.2]octane (DABCO 5-aminotetrazolates

    Herwig Schottenberger


    Full Text Available The crystal structures of four salts of 1,4-diazabicyclo[2.2.2]octane (DABCO and 5-aminotetrazole are described. Anhydrous 1:1 (Pbca, Rgt = 0.041 and 1:2 (P, Rgt = 0.038 salts form hydrogen-bonded layers of anions and cations. The monohydrate of the 1:1 compound (P21/c, Rgt = 0.038 shows infinite chains of DABCO cations and an undulated layer of anions and water molecules. The octahydrate of the 3:2 compound (P21/c, Rgt = 0.042 features DABCO triples and clusters of four tetrazolate ions in a network of water molecules.

  9. Investigations on the Formation of 4-Aminobicyclo[2.2.2]-octanones

    Robert Weis


    Full Text Available Benzylidene acetone reacts with thiocyanates derived from secondary amines in a one-pot reaction to give 4-aminobicyclo[2.2.2]octan-2-ones. The reaction mixture was investigated for the presence of possible intermediates using GC-MS. These intermediates – diketones and enamines – were prepared and exposed to the same reaction conditions to examine the reaction mechanism. The reaction of ethyl styryl ketone with thiocyanates of secondary amines yielded cyclohexanone derivatives instead of the expected bicyclo- octanones. Their structures were established by means of a single crystal structure analysis.

  10. 1-(2-(2,2,2-trifluoroethoxy)ethyl-1H-pyrazolo[4,3-d]pyrimidines as potent phosphodiesterase 5 (PDE5) inhibitors.

    Tollefson, Michael B; Acker, Brad A; Jacobsen, E J; Hughes, Robert O; Walker, John K; Fox, David N A; Palmer, Michael J; Freeman, Sandra K; Yu, Ying; Bond, Brian R


    1H-Pyrazolo[4,3-d]pyrimidines were previously disclosed as a potent second generation class of phosphodiesterase 5 (PDE5) inhibitors. This work explores the advancement of more selective and potent PDE5 inhibitors resulting from the substitution of 2-(2,2,2-trifluoroethoxy)ethyl at the 1 position in the so-called alkoxy pocket.

  11. 3,4′,5-Trichlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate

    Hans-Joachim Lehmler


    Full Text Available Crystals of the title compound, C14H8Cl6O4S, are twinned by inversion, with unequal components [0.85 (3:0.15 (3]. The asymmetric unit contains two independent molecules that are related by a pseudo-inversion center. The Car—O [1.393 (9 and 1.397 (9 Å] and ester S—O bond lengths [1.600 (5 and 1.590 (5 Å] of both molecules are comparable to the structurally related 2,3,5,5-trichlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate. The dihedral angles between the benzene rings in the two molecules are 37.8 (2 and 35.0 (2°.

  12. Reflection K-matrices for a nineteen vertex model with Uq [ osp (2 | 2) (2) ] symmetry

    Vieira, R. S.; Lima Santos, A.


    We derive the solutions of the boundary Yang-Baxter equation associated with a supersymmetric nineteen vertex model constructed from the three-dimensional representation of the twisted quantum affine Lie superalgebra Uq [ osp (2 | 2) (2) ]. We found three classes of solutions. The type I solution is characterized by three boundary free-parameters and all elements of the corresponding reflection K-matrix are different from zero. In the type II solution, the reflection K-matrix is even (every element of the K-matrix with an odd parity is null) and it has only one boundary free-parameter. Finally, the type III solution corresponds to a diagonal reflection K-matrix with two boundary free-parameters.

  13. The cobalt-mediated [2+2+2]cycloaddition of thiophenes and benzofurans to alkynes

    Malaska, M.J.


    The cobalt-mediated [2+2+2]cycloaddition of thiophenes and benzofurans to alkynes was investigated. The cocyclization of 2-propynyloxymethylthiophenes provided two types of cyclohexadiene complexes. It was found that one of these complexes could be converted to the other by a thermal rearrangement. This novel transformation was investigated by deuterium-labelling and kinetic studies, and a mechanism was proposed. The complexes could be oxidatively demetallated to provide the liberated organic framework. Further reorganization of these dienes were observed during the decomplexation process and in the presence of CpCo(C[sub 2]H[sub 4])[sub 2]. In this manner several new heterocyclic ring systems could be constructed from 2-substituted thiophenes. Following the success of the thiophene cyclizations, the cocyclization of the benzofuran nucleus was examined. Reagents and conditions were developed that provide an efficient synthesis of alkynols from carboxylic acids; other functional group interconversions of the alkynols were briefly studied. The synthesis and cyclization of 1-[7-methoxy-4-benzofuranyl]-3-butyn-2-ol produced a cobalt complex containing the A,B,C, and D rings of the morphine skeleton. A synthetic advantage of this methodology would be the ease of substitution at pharmaco-logically relevant C-6 and C-7 positions of the morphine framework. Synthetic routes using a cobalt cyclization strategy were proposed.

  14. Heat Capacities and Thermodynamic Properties of 3-(2,2-Dichloroethenyl ) -2,2-dimethylcyclopropanecarboxylic Acid

    XUE Bin; WANG Jian-ya; TAN Zhi-cheng; WU Tong-hao


    The heat capacities of 3 - (2,2-dichloroethenyl) -2,2-dimethylcyclopropanecarboxylic acid ( a racemic mixture,molar ratio of cis-/trans-structure is 35/65) in a temperature range from 78 to 389 K were measured with a precise automatic adiabatic calorimeter. The sample was prepared with a purity of 98.75% ( molar fraction). A solid-liquid fusion phase transition was observed in the experimental temperature range. The melting point, Tm, enthalpy and entropy of fusion, △fusHm, △fusSm, of the acid were determined to be ( 331.48 ± 0.03 ) K, ( 16. 321 ± 0.031 ) kJ/mol,and (49.24 ± 0.19) J/( K·mol), respectively. The thermodynamic functions of the sample, HT - H298.15, ST -S298.15 and GT - G298.15, were reported at a temperature intervals of 5 K. The thermal decomposition of the sample was studied using thermogravimetric (TG) analytic technique, the thermal decomposition starts at ca. 418 K and ends at ca. 544 K, the maximum decomposition rate was obtained at 510 K. The order of reaction, preexponential factor and activation energy are n =0.23, A =7. 3 × 107 min -1, E =70.64 KJ/mol, respectively.

  15. Square and round Bi(2 2 2 3) wire configurations and their AC losses

    Su, Xiaodong; Witz, Grégoire; Passerini, Reynald; Kwasnitza, K.; Flükiger, René


    In order to reduce the effect of field anisotropy, but also in view of future cabling facilities, a series of Bi(2 2 2 3) wires with various square and round configurations were prepared using a combination of two-axial rolling and drawing. As previously reported, two-axis rolling of a wire configuration, with filaments being perpendicular or inclined to each other, cannot lead to an optimized rolling texture for both directions, e.g. parallel and perpendicular to the tape surface: it gives an average. As a result, even using the same precursor powders, the values of Jc in wire configurations are inherently lower than those obtained on standard powder-in-tube tapes. SEM images show that particular care has to be taken in order to avoid a distorted alignment of the filaments in certain local areas. The influence of local stresses on the filaments and their influence on the final texture were studied systematically. The critical current measurements as a function of magnetic field showed that wires with the filament configuration with a rotation symmetry exhibit the most angle-insensitive behavior of Jc( B). Due to the wire configuration, the expected relatively low Jc values, 11 kA/cm 2 at 77 K and zero field, were measured for square wires. AC loss measurements were performed in wires with various configurations and with twist pitches down to 2 mm. The results show that both wire geometry and twisting have a positive effect on the AC losses.

  16. Synthesis and Transformations of di-endo-3-Aminobicyclo-[2.2.2]oct-5-ene-2-carboxylic Acid Derivatives

    Márta Palkó


    Full Text Available all-endo-3-amino-5-hydroxybicyclo[2.2.2]octane-2-carboxylic acid (13 and all-endo-5-amino-6-(hydroxymethylbicyclo[2.2.2]octan-2-ol (10 were prepared via dihydro-1,3-oxazine or g-lactone intermediates by the stereoselective functionalization of an N-protected derivative of endo-3-aminobicyclo[2.2.2]oct-5-ene-2-carboxylic acid (2. Ring closure of b-amino ester 4 resulted in tricyclic pyrimidinones 15 and 16. The structures, stereochemistry and relative configurations of the synthesized compounds were determined by IR and NMR.

  17. Fundamental Unit System and Class Number for Real Number Fields of Type (2,2,2)


    Let k=Q(√(D2+md)(D2+nd)(D2+rd)), this paper proves firstly that the fundamental unit of k isε=(√(D2+md)(D2+nd)+√D2(D2+rd))2/(|mn|d2)), where D,d,m,n, and r are rational integers satisfying certain conditions. Consequently, we describe the fundamental unit system of k is k=Q(√(D2+md), √(D2+nd), √(D2+rd)explicitly by the fundamental unit of all the quadratic subfields and the class number hK explicitly by the class numbers of all the quadratic subfields. We also provide the fundamental unit system of some fields of (2,2)-type.

  18. 28 CFR 2.2 - Eligibility for parole; adult sentences.


    ... 28 Judicial Administration 1 2010-07-01 2010-07-01 false Eligibility for parole; adult sentences. 2.2 Section 2.2 Judicial Administration DEPARTMENT OF JUSTICE PAROLE, RELEASE, SUPERVISION AND... § 2.2 Eligibility for parole; adult sentences. (a) A Federal prisoner serving a maximum term or...

  19. Topological twist of osp(2|2) + osp(2|2) conformal super algebra in two dimensions

    Ano, N


    A Lagrangian of the topological field theory is found in the twisted osp(2|2)\\oplus osp(2|2)conformal super algebra. The reduction on a moduli space is then elaborated through the vanishing Noether current.

  20. Are 1+1 and 2+2 exceptional signatures?

    Nieto, J A


    We prove that 1+1 and 2+2 target `spacetimes' of a 0-brane are exceptional signatures. Our proof is based on the requirement of SL(2,R) and `Lorentz' symmetries of a first order lagrangian. Using a special kind of 0-brane called `quatl', we also show that the exceptional signatures 1+1 and 2+2 are closely related. Moreover, we argue that the 2+2 target `spacetime' can be understood either as 2+2 worldvolume `spacetime' or as `1+1-matrix-brane'. The possibility that the exceptional 2+2-signature implies an exceptional chirotope is briefly outlined.

  1. 2~(1/2)/2是分数吗?



    同学们遇到一道题: 2~(1/2)/2________(填是或不是)分数。同学们争论不休,有的认为2~(1/2)/2是分数,有的认为2~(1/2)/2不是分数,各执一辞,意见不能统一。那么,2~(1/2)/2究竟是不是分数呢? 下面从两方面加以辨析。

  2. Adsorption and diffusion of alkanes in CuBTC crystals investigated using infra-red microscopy and molecular simulations

    Chmelik, C.; Kärger, J.; Wiebcke, M.; Caro, J.; van Baten, J.M.; Krishna, R.


    The adsorption and intra-crystalline diffusion of n-butane (nC4), iso-butane (iC4), 2-methylbutane (2MB), and 2,2-dimethylpropane (neoP) in CuBTC (Cu-3(BTC)(2) where BTC = benzene-1,3,5-tricarboxylate) has been investigated using infrared microscopy (IRM), combined with molecular simulations. Both e

  3. Improved green-light-emitting pyrotechnic formulations based on tris(2,2,2-trinitroethyl)borate and boron carbide.

    Klapötke, Thomas M; Krumm, Burkhard; Rusan, Magdalena; Sabatini, Jesse J


    Green-light-emitting pyrotechnic compositions based on tris(2,2,2-trinitroethyl)borate (TNEB) and boron carbide have been investigated. The best performing formulations were found to be insensitive to various ignition stimuli, and exhibited very high spectral purities and luminosities compared to previously reported green-light-emitting formulations.

  4. Bethe Ansatz for Supersymmetric Model Constructed from Uq[osp(2|2)(2)] R-Matrix

    YANG Wen-Li; ZHEN Yi


    Using the algebraic Bethe ansatz method, we obtain the eigenvalues of transfer matrix of the supersymmetric model constructed from the R-matrix of the twisted affine superalgebra Uq[osp(2|2)(2)] in periodic boundary condition and twisted boundary condition.``

  5. Developing an Engaged Institution: South Dakota State University's 2+2+2 Project and American Indian Students

    Kayongo-Male, Diane; Nichols, Laurie Stenberg; Nichols, Timothy


    The authors examine South Dakota's 2+2+2 Project, a collaborative effort between South Dakota State University (SDSU) and the state's tribal colleges designed to enhance educational opportunities for American Indians, through the W. K. Kellogg Foundation's indicators of an engaged institution. Indicators include responsiveness, respect for…

  6. Specificity of the Spectrophotometry for Detecting Aminopolyether K2.2.2 in 18F-FDG

    ZHANG Jin-ming


    Full Text Available 氨基聚醚(K2.2.2含量是18F-FDG质控中的关键指标,比较了两种常用测量K2.2.2方法的专属性。分别采用分光光度计和半定量TLC 碘显色法测量了14个样品,其中9个阴性样品、2个阳性样品和3个供试品,并与LC-MS/MS测量对比。结果显示:9个阴性样品经分光光度计法测量均为阳性,K2.2.2的测量结果在6.7~470.0 μg/mL;2个阳性样品结果偏高(53,73 μg/mL),3个供试品的K2.2.2含量在14.3~19.2 μg/mL;半定量TLC 碘显色法测量9个阴性样品结果为阴性,2个阳性样品半定量结果与实际一致,3个供试品的K2.2.2含量低于10 μg/mL;LC-MS/MS法测量的14个样品的结果与半定量TLC 碘显色法的结果一致。以上结果表明,半定量TLC 碘显色法测量K2.2.2的专属性较好,适用于测量18F-FDG溶液中K2.2.2含量。

  7. Quasi-periodic Solutions to the K(-2, -2) Hierarchy

    Wu, Lihua; Geng, Xianguo


    With the help of the characteristic polynomial of Lax matrix for the K(-2, -2) hierarchy, we define a hyperelliptic curve 𝒦n+1 of arithmetic genus n+1. By introducing the Baker-Akhiezer function and meromorphic function, the K(-2, -2) hierarchy is decomposed into Dubrovin-type differential equations. Based on the theory of hyperelliptic curve, the explicit Riemann theta function representation of meromorphic function is given, and from which the quasi-periodic solutions to the K(-2, -2) hierarchy are obtained.

  8. On Free Field Realizations of W(2,2)-Modules

    Adamović, Dražen; Radobolja, Gordan


    The aim of the paper is to study modules for the twisted Heisenberg-Virasoro algebra H at level zero as modules for the W(2,2)-algebra by using construction from [J. Pure Appl. Algebra 219 (2015), 4322-4342, arXiv:1405.1707]. We prove that the irreducible highest weight H-module is irreducible as W(2,2)-module if and only if it has a typical highest weight. Finally, we construct a screening operator acting on the Heisenberg-Virasoro vertex algebra whose kernel is exactly W(2,2) vertex algebra.

  9. Global Precipitation Climatology Project (GPCP) - Pentad, Version 2.2

    National Oceanic and Atmospheric Administration, Department of Commerce — The Global Precipitation Climatology Project (GPCP) comprises a total of 27 products. The Version 2.2 Pentad product covers the period January 1979 to the present,...

  10. Quantization of systems with $OSp(2|2)$ symmetry

    Kawamura, Yoshiharu


    We study the quantization of systems with $OSp(2|2)$ symmetry. Systems contain ordinary fields and their counterparts with different statistics. The unitarity of systems holds by imposing subsidiary conditions on states.

  11. Irreducible representations of Upq[gl(2/2)

    Ky, N A


    The two-parametric quantum superalgebra $U_{pq}[gl(2/2)]$ and its representations are considered. All finite-dimensional irreducible representations of this quantum superalgebra can be constructed and classified into typical and nontypical ones according to a proposition proved in the present paper. This proposition is a nontrivial deformation from the one for the classical superalgebra gl(2/2), unlike the case of one-parametric deformations.

  12. 新型2-(2,2,3,3-四甲基环丙基)噁唑啉的合成%Synthesis of Nove1 2- (2,2,3,3-Tetramethylcyclopropyl) oxazolines

    徐全才; 姜岚; 李争宁


    Six 2-(2,2,3,3-tetramethylcyclopropyl) oxazolines(five of them were new compounds) were synthesized by intramolecular cyclic dehydration reaction of N-β-hydroxyl-alkyl amides, which were prepared by acylation of 2,2,3,3-tetramethylcyclopropylcarboxylic acid with chiral amino alcohols. The structures were characterized by 1H NMR, 13C NMR, IR and HR-MS.%2,2,3,3-四甲基环丙烷甲酸和手性氨基醇经酰化反应制得6个N-β羟基烷基酰胺(3a ~ 3f).以DDQ/PPh3为羟基活化剂,3a~3f经分子内脱水环合合成了6个2-(2,2,3,3-四甲基环丙基)噁唑啉,其结构经1H NMR,13C NMR,IR和HR-MS表征(其中5个为新化合物).

  13. Calculations of long-range three-body interactions for Li($2\\,^2S$)-Li($2\\,^2S$)-Li($2\\,^2P$)

    Yan, Pei-Gen; Yan, Zong-Chao; Babb, James F


    General formulas for calculating the several leading long-range interactions among three identical atoms where two atoms are in identical $S$ states and the other atom is in a $P$ state are obtained using perturbation theory for the energies up to second order. The first order (dipolar) interactions depend on the geometrical configurations of the three atoms. In second order, additive and nonadditive dispersion interactions are obtained. The nonadditive interactions depend on the geometrical configurations in marked contrast to the case where all three atoms are in identical $S$ states, for which the nonadditive (also known as triple-dipole or as Axilrod-Muto-Teller) dispersion interactions appear at the third order. The formalism is demonstrated by the calculation of the coefficients for the Li($2\\,^2S$)-Li($2\\,^2S$)-Li($2\\,^{2}P$) system using variationally-generated atomic lithium wave functions in Hylleraas coordinates. The present dipolar coefficients and additive and nonadditive dispersion coefficients ...

  14. Bis(μ-biphenyl-2,2′-dicarboxylatobis[(2,2′-bipyridinecobalt(II

    Xian-Chun Niu


    Full Text Available In the title compound, [Co2(C14H8O42(C10H8N22], the CoII atom is coordinated by two N atoms from one 2,2′-bipyridine ligand and two O atoms from two biphenyl-2,2′-dicarboxylate (2,2′-dpa ligands in a distorted planar geometry. Longer Co—O contacts [2.437 (3 and 2.552 (3 Å] are formed to the second O atom of each coordinated carboxylate group so that these groups approximate a bidentate coordination mode and the coordination geometry around CoII approaches distorted octahedral. The 2,2′-dpa ligands bridge two CoII atoms, forming a cyclic dinuclear complex around a centre of inversion.

  15. Asymmetric 1,4-bis(ethynylbicyclo[2.2.2]octane rotators via monocarbinol functionalization. Ready access to polyrotors

    Cyprien Lemouchi


    Full Text Available Asymmetric rotators with a 1,4-bis(ethynylbicyclo[2.2.2]octane (BCO core are needed for engineering crystalline arrays of functional molecular rotors. Their synthesis uses carbinol, 2-methyl-3-butyn-2-ol, as a protecting group because of its polar character and its ability to sustain orthogonal functionalization with the further advantage of being readily removed. The synthesis in good yields of unprecedented asymmetric rotors and polyrotors demonstrates the efficiency of this strategy.

  16. [Rb(18-crown-6][Rb([2.2.2]-cryptand]Rb2Sn9·5NH3

    Stefanie Gaertner


    Full Text Available The crystal structure of the title compound, poly[[(4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosanerubidium] [[(1,4,7,10,13,16-hexaoxacyclooctadecanerubidium]di-μ-rubidium-μ-nonastannide] pentaammonia], {[Rb(C18H36N2O6][Rb3Sn9(C12H24O6C12H24O6]·5NH3}n represents the first ammoniate of a Zintl anion together with two different chelating substances, namely 18-crown-6 and [2.2.2]-cryptand. The involvement of these large molecules in the crystal structure of [Rb(18-crown-6][Rb([2.2.2]-cryptand]Rb2Sn9·5NH3 leads to the formation of a new structural motif, namely one-dimensionally extended double strands running parallel to [100] and built by Sn94− cages and Rb+ cations. The double strands are shielded by 18-crown-6 and [2.2.2]-cryptand. The cations are additionally coordinated by ammonia molecules. One of the four independent Rb+ cations is disordered over two sets of sites in a 0.74 (2:0.26 (2 ratio.

  17. Atmospheric gas-phase degradation and global warming potentials of 2-fluoroethanol, 2,2-difluoroethanol, and 2,2,2-trifluoroethanol

    Sellevåg, Stig Rune; Nielsen, Claus J.; Søvde, Ole Amund; Myhre, Gunnar; Sundet, Jostein K.; Stordal, Frode; Isaksen, Ivar S. A.

    The vapour phase reactions of 2-fluoroethanol, 2,2-difluoroethanol, and 2,2,2-trifluoroethanol with OH radicals and Cl atoms were studied at 298 K and 1013 mbar using long-path FTIR detection. The following reaction rate coefficients were determined by the relative rate method: k298(OH+CH 2FCH 2OH)=(1.42±0.11)×10 -12, k298(OH+CHF 2CH 2OH)=(4.51±0.06)×10 -13, k298(OH+CF 3CH 2OH)=(1.23±0.06)×10 -13, k298(Cl+CH 2FCH 2OH)=(2.67±0.3)×10 -11, k298(Cl+CHF 2CH 2OH)=(3.12±0.06)×10 -12, and k298(Cl+CF 3CH 2OH)=(7.42±0.12)×10 -13 cm 3 molecule -1 s -1; the reported uncertainties represent 3σ from the statistical analyses and do not include any systematic errors or uncertainties in the reference rate coefficients. Quantitative infrared cross-sections of the title compounds at 298 K are reported in the 4000-50 cm -1 region. A 3D chemistry transport model was applied to calculate the atmospheric distributions and lifetimes of the title compounds; the global and yearly averaged lifetimes were calculated as 20 days for CH 2FCH 2OH, 40 days for CHF 2CH 2OH, and 117 days for CF 3CH 2OH. Radiative forcing calculations were carried out assuming either constant vertical profiles or the distribution derived from the chemistry transport model. The Global Warming Potentials for the title compounds are insignificant compared to, e.g. CFC-11 (CCl 3F).

  18. Mastering JavaServer Faces 2.2

    Leonard, Anghel


    A homogenous guide integrating the features of JSF 2.x (2.0, 2.1 and 2.2), following a "learning through examples" paradigm with its main focus on the advanced concepts of JSF. If you are a web developer who uses JSF, this is the book for you. Catering to an intermediate-advanced audience, the book assumes you have fundamental knowledge of JSF. It is intended for the developer who wants to improve their skills with the combined power of JSF 2.0, 2.1, and 2.2.

  19. 2-(2-phenylethyl)chromones from Chinese eaglewood.

    Yang, Lin; Qiao, Lirui; Xie, Dan; Yuan, Yuhe; Chen, Naihong; Dai, Jungui; Guo, Shunxing


    2-(2-Phenylethyl) chromones and a 2-(2-phenylethenyl) chromone, were isolated from the ethanolic extract of Chinese eaglewood. Their structures were determined on the basis of extensive analyses of spectroscopic data. Among those, one showed significant neuroprotective activities against both glutamate-induced and corticosterone-induced neurotoxicity in P12 pheochromocytoma and human U251 glioma cells at a concentration of 10 μM and increased cell viability by 82.2% and 86.9%, respectively. Copyright © 2011 Elsevier Ltd. All rights reserved.

  20. A new quantum so(2,2) algebra

    Herranz, Francisco J.


    By starting from the non-standard quantum deformation of the sl(2,R) algebra, a new quantum deformation for the real Lie algebra so(2,2) is constructed by imposing the former to be a Hopf subalgebra of the latter. The quantum so(2,2) algebra so obtained is realized as a quantum conformal algebra of the (1+1) Minkowskian spacetime. This Hopf algebra is shown to be the symmetry algebra of a time discretization of the (1+1) wave equation and its contraction gives rise to a new $(2+1)$ quantum Po...




    Starting from the new minimal multiplet of supergravity in 2 + 2 dimensions, we construct two types of self-dual supergravity theories. One of them involves a self-duality condition on the Riemann curvature and implies the equations of motion following from the Hilbert-Einstein type supergravity act

  2. On a conjecture about enumerating $(2+2)$-free posets

    Yan, Sherry H F


    Recently, Kitaev and Remmel posed a conjecture concerning the generating function for the number of unlabeled $(2+2)$-free posets with respect to number of elements and number of minimal elements. In this paper, we present a combinatorial proof of this conjecture.

  3. 2+2 Program for Teachers' Performance Appraisal in China

    Zhao, Shuli


    This study examined the impact of the 2+2 Alternative Teacher Performance Appraisal System that has been implemented in Shanxi province in China. A mixed research design was used to evaluate the program. Six high schools and a total of 78 teachers (13 teachers in each school) in Shanxi province were selected. Three of the schools participated in…

  4. 50 CFR 2.2 - Locations of regional offices.


    ... Regional Office (Region 6—comprising the States of Colorado, Kansas, Montana, Nebraska, North Dakota, South... 2.2 Wildlife and Fisheries UNITED STATES FISH AND WILDLIFE SERVICE, DEPARTMENT OF THE INTERIOR...—comprising the States of Alabama, Arkansas, Florida, Georgia, Kentucky, Louisiana, Mississippi, North...

  5. Gas Phase Kinetics of 2,2,2-Trifluoroethylbutyrate with the Cl Atom: An Experimental and Theoretical Study.

    Srinivasulu, G; Rajakumar, B


    The gas phase temperature dependent rate coefficients of Cl atoms with 2,2,2-trifluoroethylbutyrate, CH3CH2CH2C(O)OCH2CF3, were measured in the temperature range 268-343 K, at atmospheric pressures using the relative rate method, with ethyl acetate and ethane as reference compounds. The temperature dependent rate coefficients for the reaction of 2,2,2-TFEB + Cl were measured and were used to deduce the Arrhenius expression: k268-343K = [(4.42 ± 0.01) × 10(-19)]T(2.6) exp{(1132 ± 566)/T} cm(3) molecule(-1) s(-1). At 298 K, the rate coefficient for the title reaction is (4.54 ± 2.87) × 10(-11) cm(3) molecule(-1) s(-1), which is in good agreement with a previously reported value at 298 K. To complement our experimental results over the studied temperature range, theoretical kinetic calculations were also performed for the title reaction using canonical variational transition state theory (CVT) with small curvature tunneling (SCT) corrections in combination with the CCSD(T)/cc-pVDZ//M062X/6-31+g(d,p) level of theory. The temperature dependent Arrhenius expression was obtained to be k(T) = (1.89 ± 2.64) × 10(-21)T(3.4) exp{(1321 ± 111)/T} cm(3) molecule(-1) s(-1). The branching ratios, atmospheric implications, and degradation mechanism of 2,2,2-trifluoroethylbutyrate, CH3CH2CH2C(O)OCH2CF3, were discussed in detail in this manuscript.

  6. Isothermal titration calorimetry study of a bistable supramolecular system: reversible complexation of cryptand[2.2.2] with potassium ions.

    del Rosso, Maria G; Ciesielski, Artur; Colella, Silvia; Harrowfield, Jack M; Samorì, Paolo


    Isothermal titration calorimetry (ITC) is used to investigate the thermodynamics of the complexation of potassium ions by 1,10-diaza-4,7,13,16,21,24-hexaoxabicyclo[8.8.8]hexacosane (cryptand[2.2.2]) in aqueous solution. By changing the pH of the solution it was possible to trigger the reversible complexation/decomplexation of the cryptand in consecutive in situ experiments and to assess for the first time the use of ITC to monitor the thermodynamics of a bistable system. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. The twelve dimensional super (2+2)-brane

    Hewson, S F


    We discuss supersymmetry in twelve dimensions and present a covariant supersymmetric action for a brane with worldsheet signature (2,2), called a super (2+2)-brane, propagating in the osp(64,12) superspace. This superspace is explicitly constructed, and is trivial in the sense that the spinorial part is a trivial bundle over spacetime, unlike the twisted superspace of usual Poincare supersymmetry. For consistency, it is necessary to take a projection of the superspace. This is the same as the projection required for worldvolume supersymmetry. Upon compactification of this superspace, a torsion is naturally introduced and we produce the membrane and type IIB string actions in 11 and 10 dimensional Minkowski spacetimes. In addition, the compactification of the twelve dimensional supersymmetry algebra produces the correct algebras for these theories, including central charges. These considerations thus give the type IIB string and M-theory a single twelve dimensional origin.

  8. Fragrance material review on 2,2-dimethyl-3-phenylpropanol.

    Scognamiglio, J; Jones, L; Letizia, C S; Api, A M


    A toxicologic and dermatologic review of 2,2-dimethyl-3-phenylpropanol when used as a fragrance ingredient is presented. 2,2-Dimethyl-3-phenylpropanol is a member of the fragrance structural group Aryl Alkyl Alcohols and is a primary alcohol. The AAAs are a structurally diverse class of fragrance ingredients that includes primary, secondary, and tertiary alkyl alcohols covalently bonded to an aryl (Ar) group, which may be either a substituted or unsubstituted benzene ring. The common structural element for the AAA fragrance ingredients is an alcohol group -C-(R1)(R2)OH and generically the AAA fragrances can be represented as an Ar-C-(R1)(R2)OH or Ar-Alkyl-C-(R1)(R2)OH group. This review contains a detailed summary of all available toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. Available data for 2,2-dimethyl-3-phenylpropanol were evaluated then summarized and includes physical properties, acute toxicity, skin irritation, mucous membrane (eye) irritation, skin sensitization, phototoxicity, and photoallergy data. A safety assessment of the entire Aryl Alkyl Alcohols will be published simultaneously with this document; please refer to Belsito et al. (2012) for an overall assessment of the safe use of this material and all Aryl Alkyl Alcohols in fragrances. Copyright © 2011 Elsevier Ltd. All rights reserved.

  9. Oxygen binding by alpha(Fe2+)2beta(Ni2+)2 hemoglobin crystals.

    Bruno, S; Bettati, S; Manfredini, M; Mozzarelli, A; Bolognesi, M; Deriu, D; Rosano, C; Tsuneshige, A; Yonetani, T; Henry, E R


    Oxygen binding by hemoglobin fixed in the T state either by crystallization or by encapsulation in silica gels is apparently noncooperative. However, cooperativity might be masked by different oxygen affinities of alpha and beta subunits. Metal hybrid hemoglobins, where the noniron metal does not bind oxygen, provide the opportunity to determine the oxygen affinities of alpha and beta hemes separately. Previous studies have characterized the oxygen binding by alpha(Ni2+)2beta(Fe2+)2 crystals. Here, we have determined the three-dimensional (3D) structure and oxygen binding of alpha(Fe2+)2beta(Ni2+)2 crystals grown from polyethylene glycol solutions. Polarized absorption spectra were recorded at different oxygen pressures with light polarized parallel either to the b or c crystal axis by single crystal microspectrophotometry. The oxygen pressures at 50% saturation (p50s) are 95 +/- 3 and 87 +/- 4 Torr along the b and c crystal axes, respectively, and the corresponding Hill coefficients are 0.96 +/- 0.06 and 0.90 +/- 0.03. Analysis of the binding curves, taking into account the different projections of the alpha hemes along the optical directions, indicates that the oxygen affinity of alpha1 hemes is 1.3-fold lower than alpha2 hemes. Inspection of the 3D structure suggests that this inequivalence may arise from packing interactions of the Hb tetramer within the monoclinic crystal lattice. A similar inequivalence was found for the beta subunits of alpha(Ni2+)2beta(Fe2+)2 crystals. The average oxygen affinity of the alpha subunits (p50 = 91 Torr) is about 1.2-fold higher than the beta subunits (p50 = 110 Torr). In the absence of cooperativity, this heterogeneity yields an oxygen binding curve of Hb A with a Hill coefficient of 0.999. Since the binding curves of Hb A crystals exhibit a Hill coefficient very close to unity, these findings indicate that oxygen binding by T-state hemoglobin is noncooperative, in keeping with the Monod, Wyman, and Changeux model.

  10. Crystal structure of bis(1,4-diazabicyclo[2.2.2]octan-1-ium thiosulfate dihydrate

    Gorgui Awa Seck


    Full Text Available The crystal structure of the hydrated title salt, 2C6H13N2+·S2O32−·2H2O, contains a centrosymmetric cyclic motif of eight hydrogen-bonded molecular subunits. Two DABCOH+ cations (DABCO = 1,4-diazabicyclo[2.2.2]octane are linked to two water molecules and two thiosulfate anions via O—H...N and O—H...O hydrogen bonds, respectively. Two other water molecules close the cyclic motif through O—H...O contacts to the first two water molecules and to the two thiosulfate anions. A second pair of DABCOH+ cations is N—H...O hydrogen bonded to the two anions and is pendant to the ring. Adjacent cyclic motifs are bridged into a block-like arrangement extending along [100] through O—H...O interactions involving the second pair of water molecules and neighbouring thiosulfate anions.

  11. Kinetics of the Exothermic Decomposition Reaction of N-Methyl-N-nitro-2,2,2- trinitroethanamine

    陈三平; 胡荣祖; 宋纪蓉; 杨得琐; 高胜利; 赵宏安; 史启祯


    The thermal behavior and kinetic parameters of the exothermic decomposition reaction of N-methyl-N-nitro-2,2,2-trinitroethanamine in a temperature-programmed mode have been investigated by means of differential scanning calorimetry (DSC).The kinetic equation of the exothermic decomposition process of the compound is proposed. The values of the apparent activation energy (Ea), pre-exponential factor (A), entropy of activation (ΔS≠ ), enthalpy of activation (ΔH≠ ), and free energy of activation (ΔG≠ ) of this reaction and the critical temperature of thermal explosion of the compound are reported. Information is obtained on the mechanism of the initial stage of the thermal decomposition of the compound.

  12. Synthesis and agrochemical screening of a library of natural product-like bicyclo[2,2,2]octenones.

    Smith, Stephen C; James, Donald R; Abelman, Matthew M; Sexton, Graham J


    A general route to a series of differentially substituted bicyclo[2,2,2]octenones has been developed, making use of the in situ intramolecular Diels Alder reaction of masked ortho-benzoquinones. This approach was used to synthesize a series of thirteen key acid-containing templates from which a solution phase discovery library of 1126 diverse amides was then constructed. The rigid polycyclic nature of the templates and the prevalence of oxygenated functionality confer natural product-like qualities and three-dimensional diversity. The library was screened in HTS in vivo against a number of weed, insect and fungal model organisms leading to the discovery of a novel series of herbicidally active compounds. The development, production and biological activity of the library are described.

  13. Thermal Behavior of N,N'-Bis[N-(2,2,2-trinitroethyl)-N-nitro]ethylenediamine

    CHEN,San-Ping(陈三平); HU,Rong-Zu(胡荣祖); SONG,Ji-Rong(宋纪蓉); YANG,De-Suo(杨得琐); GAO,Sheng-Li(高胜利); SHI,Qi-Zhen(史启祯)


    The thermal behavior and kinetic parameters of the exothermic decomposition reaction of N,N'-bis[N-(2,2,2-trinitroethyl)-N-nitro]ethylenediamine in a temperature-programmed mode have been investigated by means of differential scanning calorimetry (DSC). The results show that kinetic model function in differential form, apparent activation energy Ea and pre-exponential factor A of this reaction are 3(1-α)2/3, 203.67 kJ·mol-1 and 1020.61 s-1, respectively. The critical temperature of thermal explosion of the compound is 182.2 ℃. The values of △S≠, △H≠ and △G≠ of this reaction are 143.3 J·mol-1·K-1, 199.5 kJ·mol-1 and 135.5 kJ·mol-1, respectively.

  14. The Diophantine Equation nx2 + 2m = yn%Diophantine方程nx2+2m=yn



    设n是大于3的奇数.本文运用Y.Bilu,G.Hanrot和P.M.Voutier关于Lehmer 数本原素因子存在性的新近结果,证明了方程nx2+2m=yn没有适合gcd(x,y)=1且m为奇数的正整数解(x,y,m).%Let n be an odd integer with n > 3. In this paper, using a recent result on the existence of primitive divisors of Lehmer numbers given by Y. Bilu, G. Hanrot and P.M.Voutier, we prove that the equation nx2 + 2m = yn has no positive integer solution (x, y, m)satisfying gcd(x, y) = 1 and m is odd.

  15. Synthesis and Crystal Structure of K3[HO{VO(O2)2}2]·H2O

    张红艳; 黄尊行; 郭鸿旭


    The title compound K3[HO{VO(O2)2}2]·H2O has been synthesized and its crystal structure was determined by X-ray diffraction method. The crystal is of monoclinic, space group P21/c with a = 6.7078(3), b = 9.9539(6), c = 15.8182(9)A, β = 93.702(3)0, V = 1053.96(10)A3, Mr = 414.20, Dc = 2.610 g/cm3, Z = 4, λ(MoKα) = 0.71073A, F(000) = 808, μ = 3.014 mm-1, the final R = 0.0173 and wR = 0.0466 for 2178 observed reflections with I > 2σ(I). X-ray diffraction reveals that the coordination polyhedra of V atoms are not chemically equivalent: the V(1) and V(2) polyhedra can be described as pentagonal pyramid and pentagonal bipyramid, respectively.

  16. Representations of centrally extended Lie superalgebra psl(2|2)

    Matsumoto, Takuya, E-mail: [Institute for Theoretical Physics and Spinoza Institute, Utrecht University, Leuvenlaan 4, 3854 CE Utrecht (Netherlands); Molev, Alexander, E-mail: [School of Mathematics and Statistics, University of Sydney, NSW 2006 (Australia)


    The symmetries provided by representations of the centrally extended Lie superalgebra psl(2|2) are known to play an important role in the spin chain models originated in the planar anti-de Sitter/conformal field theory correspondence and one-dimensional Hubbard model. We give a complete description of finite-dimensional irreducible representations of this superalgebra thus extending the work of Beisert which deals with a generic family of representations. Our description includes a new class of modules with degenerate eigenvalues of the central elements. Moreover, we construct explicit bases in all irreducible representations by applying the techniques of Mickelsson–Zhelobenko algebras.

  17. Molecular and vibrational structure of 2,2'-dihydroxybenzophenone

    Birklund Andersen, Kristine; Langgård, M.; Spanget-Larsen, Jens


    2,2'-dihydroxybenzophenone (DHBP) contains similar bifold intramolecular H-bonding as the psoriatic drug anthralin, but because of steric interference the phenolic rings are twisted in a propeller-like manner, resulting in a molecular structure of C2 symmetry. In contrast to the case of C2v...... anthralin, the description of the vibrational structure of the compound is thus complicated by the circumstance that moment directions for transitions polarized perpendicular to the C2 axis (z) are not uniquely determined by symmetry, but can take any direction in the xy plane. The molecular vibrations...

  18. Integrability from 2d N=(2,2) Dualities

    Yamazaki, Masahito


    We study integrable models in the context of the recently discovered Gauge/YBE correspondence, where the Yang-Baxter equation is promoted to a duality between two supersymmetric gauge theories. We study flavored elliptic genus of 2d $\\mathcal{N}=(2,2)$ quiver gauge theories, which theories are defined from statistical lattices regarded as quiver diagrams. Our R-matrices are written in terms of theta functions, and simplifies considerably when the gauge groups at the quiver nodes are Abelian. We also discuss the modularity properties of the R-matrix, reduction of 2d index to 1d Witten index, and string theory realizations of our theories.

  19. (2,2) Superconformal Bootstrap in Two Dimensions

    Lin, Ying-Hsuan; Wang, Yifan; Yin, Xi


    We find a simple relation between two-dimensional BPS N=2 superconformal blocks and bosonic Virasoro conformal blocks, which allows us to analyze the crossing equations for BPS 4-point functions in unitary (2,2) superconformal theories numerically with semidefinite programming. We constrain gaps in the non-BPS spectrum through the operator product expansion of BPS operators, in ways that depend on the moduli of exactly marginal deformations through chiral ring coefficients. In some cases, our bounds on the spectral gaps are observed to be saturated by free theories, by N=2 Liouville theory, and by certain Landau-Ginzburg models.

  20. The Order of Hypersubstitutions of Type (2, 2)

    Thawhat CHANGPHAS; Klaus DENECKE


    Hypersubstitutions are mappings which map operation symbols to terms of the corre-sponding arities. They were introduced as a way of making precise the concept of a hyperidentity and generalizations to M=hyperidentities. A variety in which every identity is satisfied as a hyperidentity is called solid. If every identity is an M-hyperidentity for a subset M of the set of all hypersubstitutions, the variety is called M-solid. There is a Galois connection between monoids of hypersubstitutions and sublattices of the lattice of all varieties of algebras of a given type. Therefore, it is interesting and useful to know how semigroup or monoid properties of monoids of hypersubstitutions transfer under this Galois connection to properties of the corresponding lattices of M-solid varieties. In this paper, we study the order of each hypersubstitution of type (2, 2), i.e., the order of the cyclic subsemigroup generated by that hypersubstitution of the monoid of all hypersubstitutions of type (2, 2). The main result is that the order is 1, 2, 3, 4 or infinite.

  1. 40 CFR 180.486 - Phosphorothioic acid, 0,0-diethyl 0-(1,2,2,2-tetrachloroethyl) ester; tolerances for residues.


    ...,2,2,2-tetrachloroethyl) ester; tolerances for residues. 180.486 Section 180.486 Protection of...,2-tetrachloroethyl) ester; tolerances for residues. Tolerances are established permitting the residue of the insecticide phosphorothioic acid, 0,0-diethyl 0-(1,2,2,2-tetrachloroethyl) ester in or...

  2. Novel thioarsenates {[Mn(2,2'-bipy)2(SCN)][Mn(2,2'-bipy)](As(V)S4)}2 and {[Mn(2,2'-bipy)2(SCN)]2[As(III)2(S2)2S2]}: introducing an anionic second ligand to modify MnII complex cations of 2,2'-bipyridine.

    Liu, Guang-Ning; Guo, Guo-Cong; Wang, Ming-Sheng; Huang, Jin-Shun


    Two novel manganese thioarsenates, {[Mn(2,2'-bipy)2(SCN)][Mn(2,2'-bipy)](As(V)S4)}2 (1, 2,2'-bipy = 2,2'-bipyridine) and {[Mn(2,2'-bipy)2(SCN)]2[As(III)2(S2)2S2]} (2), containing thiocyanate-modified Mn-2,2'-bipy complex cations were synthesized. They feature two terminal [Mn(2,2'-bipy)2(SCN)](+) complex cations bridged by a polyanion {[Mn(2,2'-bipy)]2(As(V)S4)2}(2-) for 1 and a cyclic thioarsenate anion (As(III)2S6)(2-) for 2. In 2, the [As(III)2(S2)2S2](2-) anion can be described as two (As(III)S3)(3-) trigonal-pyramids interlinked through S-S bonds. The method to obtain new metal complex cations shown here, introducing an anionic second ligand to modify the number of coordination sites and the charges of the metal complex cations simultaneously, is different from the traditional methods, varying either the TM center or the organic ligand or employing mixed neutral organic ligands, and may open up a new route for preparing novel chalcogenidometalates. Compounds 1 and 2 exhibit wide optical gaps of 2.20 and 2.67 eV, respectively, and photoluminescence with the emission maxima occurring around 440 nm. Magnetic measurements show the presence of antiferromagnetic interactions between Mn(II) centers in the two compounds.

  3. The new 2.2 l Diesel engine from Mazda; Der neue 2,2-l-Dieselmotor von Mazda

    Uesugi, Yasunori; Kouzuki, Masashi; Mori, Tsunehiro; Naito, Masahiro; Morinaga, Shinichi; Yasuda, Hiroaki; Yamauchi, Michihiro; Tanimura, Kenji [Mazda Motor Corporation, Hiroshima (Japan); Kunz, Joachim [Mazda Motor Europe, Oberursel (Germany). R and D Centre


    Diesel engines for the European market should deliver impressive performance and fuel economy but also high levels of environmental performance, good noise and vibration suppression. With this in mind, Mazda developed a new diesel engine for the launch of the second-generation Mazda 6 with the aim of realising its product philosophy of sustainability combined with a sportive driving experience. The new MZR-CD 2.2 engine will be available for future models like the all-new Mazda 3 as well. (orig.)

  4. Bis(2,2′-bipyridine(2-hydroxy-2,2-diphenylacetatocopper(II nitrate dihydrate

    Xuan Xu


    Full Text Available In the title complex, [Cu(C14H11O3(C10H8N22]NO3·2H2O, the CuII atom is coordinated by four N atoms from two 2,2′-bipyridine ligands and two O atoms from one benzilate ligand in a distorted octahedral geometry. A supramolecular network is formed via intermolecular O—H...O and C—H...O hydrogen-bonding interactions. π–π stacking interactions between neighboring pyridine rings are also present, the centroid—centroid distance being 3.808 (2 Å.

  5. Ultrasonic synthesis and crystal structure analysis of two trimethylsilyloxy-substituted bicyclo[2.2.2]octene derivatives

    H T Srinivasa; H Nagarajaiah; B S Palakshamurthy; S Hariprasad; Noor Shahina Begum


    The compounds: 11-trimethylsilyloxy-1,2,3,4,4a,9a-hexahydro-1,4-etheno-anthraquinone and 4-benzyl-8-trimethylsilyloxy-4-aza-tricyclo[]undec-8-ene-3,5-dione were synthesized by the Diels-Alder [4 +_2 ] cycloaddition reaction of 2-(trimethylsilyloxy)-1,3-cyclohexadiene with naphthaquinoneand -benzylmaleimide under ultrasonic conditions. The crystal structure analysis was done using single crystal X-ray diffraction method. In both the compounds, the trimethylsilyloxy- and naphthaquinone/-benzylmaleimide moieties are endo- to the bicyclic ring.

  6. Geology - Background complementary studies. Forsmark modelling stage 2.2

    Stephens, Michael B. [Geological Survey of Sweden, Uppsala (Sweden); Skagius, Kristina [Kemakta Konsult AB, Stockholm (Sweden)] (eds.)


    During Forsmark model stage 2.2, seven complementary geophysical and geological studies were initiated by the geological modelling team, in direct connection with and as a background support to the deterministic modelling of deformation zones. One of these studies involved a field control on the character of two low magnetic lineaments with NNE and NE trends inside the target volume. The interpretation of these lineaments formed one of the late deliveries to SKB that took place after the data freeze for model stage 2.2 and during the initial stage of the modelling work. Six studies involved a revised processing and analysis of reflection seismic, refraction seismic and selected oriented borehole radar data, all of which had been presented earlier in connection with the site investigation programme. A prime aim of all these studies was to provide a better understanding of the geological significance of indirect geophysical data to the geological modelling team. Such essential interpretative work was lacking in the material acquired in connection with the site investigation programme. The results of these background complementary studies are published together in this report. The titles and authors of the seven background complementary studies are presented below. Summaries of the results of each study, with a focus on the implications for the geological modelling of deformation zones, are presented in the master geological report, SKB-R--07-45. The sections in the master report, where reference is made to each background complementary study and where the summaries are placed, are also provided. The individual reports are listed in the order that they are referred to in the master geological report and as they appear in this report. 1. Scan line fracture mapping and magnetic susceptibility measurements across two low magnetic lineaments with NNE and NE trend, Forsmark. Jesper Petersson, Ulf B. Andersson and Johan Berglund. 2. Integrated interpretation of surface and

  7. 4-{2-[2-(4-Formylphenoxyethoxy]ethoxy}benzaldehyde

    Zhen Ma


    Full Text Available The title compound, C18H18O5, was obtained by the reaction of 4-hydroxybenzaldehyde with bis(2,2-dichloroethyl ether in dimethylformamide. In the crystal, the molecule lies on a twofold rotation axis that passes through the central O atom of the aliphatic chain, thus leading to one half-molecule being present per asymmetric unit. The carbonyl, aryl and O—CH2—CH2 groups are almost coplanar, with an r.m.s. deviation of 0.030 Å. The aromatic rings are approximately perpendicular to each other, forming a dihedral angle of 78.31 sh;H...O hydrogen bonds and C—H...π interactions help to consolidate the three-dimensional network.

  8. Electromechanical coupling of 2-2 piezo-composite material

    水永安; 薛强


    A dynamic mode) for 2-2 piezo-composite material was developed,in which the acoustic plane waves propagating along the interface were solved and their dispersion curves were obtained.By taking the resonator thickness as half a wavelength or its odd fold,the resonant frequencies of the composite transducers are in agreement with the dispersion curves.From the dynamic model the piezoelectric coupling coefficients for the thickness vibration of the composite could be obtained as a function of the composite thickness as well as the volume fraction of the ceramic phase.The results show that when the thickness vibration mode is decoupled with the lateral periodical vibration mode,the piezoelectric coupling reaches its maximum.This condition gives a maximum frequency bandwidth and a greatest piezoelectric coupling coefficient for the composite material.

  9. On the origin of the 2.2-2.3 eV photoluminescence from chemically etched germanium

    Kartopu, G; Karavanskij, V A; Curry, R J; Turan, R; Sapelkin, A V


    The photoluminescence (PL) at approx 2.2-2.3 eV from Ge-based nanocrystalline materials is described in the literature as nanocrystal size-independent. We have observed visible luminescence from two different types of stain-etched Ge samples, one prepared after Sendova-Vassileva et al. (Thin Solid Films 255 (1995) 282) in a solution of H sub 2 O sub 2 :HF at 50:1 volume ratio, and the other in a solution of HF:H sub 3 PO sub 4 :H sub 2 O sub 2 at 34:17:1 volume ratio. Energy dispersive X-ray analysis (EDX), Raman and FTIR spectroscopy, and the near edge X-ray absorption structure (XANES), indicate that the chemically etched Ge layers of the former type of samples are composed of non-stoichometric Ge oxides, i.e. GeO sub x (0

  10. Supramolecular Assemblies of(±)-2,2'-Dihydroxy-1,1'-binaphthyl with 2,2'-Bipyridine and Naphthodiazine

    JI Bao-Ming吉保明; CHEN Hua-Ting陈花婷; DU Chen-Xia杜晨霞; DING Kui-Ling丁奎岭


    Supramolecular assemblies of (±)-2,2'-dihydroxy-l,l'-binaphthyl (BINOL, A), with aza donor molecules including 2,2'-bipyridine (B) and naphthodiazine (C), have been synthesized and characterized by single-crystal X-ray diffraction methods. Two inclusion complexes crystallize in the triclinic system with P-1 space group. In the inclusion complex between A and B, two molecules of A and two molecules of B are linked each other by intermolecular hydrogen bonds with two molecules of water as the bridges, forming a centrosymmetric dimer with formula of A2(H2O)2B2; while in the inclusion complex between A and C, the molecule C virtually acts as a bridge to link molecules A through intermolecular O-H...N hydrogen bonds, forming a short-chain supramolecular block with interactions also play an important role in the solid-state packing of these two inclusion complexes. The structural information disclosed on the complex between dihydroxy compound and aza hydrogen bond acceptors in this work would be particularly important for the rational design of supramolecular organic functional materials.

  11. Trifluoroacetic acid in 2,2,2-trifluoroethanol facilitates S(N)Ar reactions of heterocycles with arylamines.

    Carbain, Benoit; Coxon, Christopher R; Lebraud, Honorine; Elliott, Kristopher J; Matheson, Christopher J; Meschini, Elisa; Roberts, Amy R; Turner, David M; Wong, Christopher; Cano, Celine; Griffin, Roger J; Hardcastle, Ian R; Golding, Bernard T


    Small-molecule drug discovery requires reliable synthetic methods for attaching amino compounds to heterocyclic scaffolds. Trifluoroacetic acid-2,2,2-trifluoroethanol (TFA-TFE) is as an effective combination for achieving SN Ar reactions between anilines and heterocycles (e.g., purines and pyrimidines) substituted with a leaving group (fluoro-, chloro-, bromo- or alkylsulfonyl). This method provides a variety of compounds containing a "kinase-privileged fragment" associated with potent inhibition of kinases. TFE is an advantageous solvent because of its low nucleophilicity, ease of removal and ability to solubilise polar substrates. Furthermore, TFE may assist the breakdown of the Meisenheimer-Jackson intermediate by solvating the leaving group. TFA is a necessary and effective acidic catalyst, which activates the heterocycle by N-protonation without deactivating the aniline by conversion into an anilinium species. The TFA-TFE methodology is compatible with a variety of functional groups and complements organometallic alternatives, which are often disadvantageous because of the expense of reagents, the frequent need to explore diverse sets of reaction conditions, and problems with product purification. In contrast, product isolation from TFA-TFE reactions is straightforward: evaporation of the reaction mixture, basification and chromatography affords analytically pure material. A total of 45 examples are described with seven discrete heterocyclic scaffolds and 2-, 3- and 4-substituted anilines giving product yields that are normally in the range 50-90 %. Reactions can be performed with either conventional heating or microwave irradiation, with the latter often giving improved yields.

  12. cis-2,5-Diaminobicyclo[2.2.2]octane, a New Chiral Scaffold for Asymmetric Catalysis.

    Shaw, Subrata; White, James D


    Catalysis of widely used chemical transformations in which the goal is to obtain the product as a pure enantiomer has become a major preoccupation of synthetic organic chemistry over the past three decades. A large number of chiral entities has been deployed to this end, many with considerable success, but one of the simplest and most effective catalytic systems to have emerged from this effort is that based on a chiral diamine, specifically trans-1,2-diaminocyclohexane. While there have been attempts to improve upon this scaffold in asymmetric synthesis, few have gained the recognition needed to take their place alongside this classic diamine. The challenge is to design a scaffold that retains the assets of trans-1,2-diaminocyclohexane while enhancing its intrinsic chirality and maximizing the scope of its applications. It occurred to us that cis-2,5-diaminobicyclo[2.2.2]octane could be such a scaffold. Synthesis of this diamine in enantiopure form was completed from benzoic acid, and the (1R,2R,4R,5R) enantiomer was used in all subsequent experiments in this laboratory. Condensation of the diamine with various salicyl aldehydes generated imine derivatives which proved to be excellent "salen" ligands for encapsulation of transition and other metals. In total, 12 salen-metal complexes were prepared from this ligand, many of which were crystalline and three of which, along with the ligand itself, yielded to X-ray crystallography. An advantage of this ligand is that it can be tuned sterically or electronically to confer specific catalytic properties on the salen-metal complex, and this feature was used in several applications of our salen-metal complexes in asymmetric synthesis. Thus, replacement of one of the tert-butyl groups in each benzenoid ring of the salen ligand by a methoxy substituent enhanced the catalytic efficiency of a cobalt(II)-salen complex used in asymmetric cyclopropanation of 1,1-disubstituted alkenes; the catalyst was employed in an improved

  13. First row transition metal complexes of (E)-2-(2-(2-hydroxybenzylidene) hydrazinyl)-2-oxo-N-phenylacetamide complexes

    Yousef, T. A.; Abu El-Reash, G. M.; Rakha, T. H.; El-Ayaan, Usama


    Manganese(II), iron(II), cobalt(II), nickel(II), copper(II), and chromium(III) complexes of (E)-2-(2-(2-hydroxybenzylidene)hydrazinyl)-2-oxo-N-phenylacetamide were synthesized and characterized by elemental and thermal (TG and DTA) analyses, IR, UV-vis and 1H NMR spectra as well as magnetic moment. Mononuclear complexes are obtained with 1:1 molar ratio except [Mn(HOS) 2(H 2O) 2] and [Co(OS) 2](H 2O) 2 complexes which are obtained with 1:2 molar ratios. The IR spectra of ligand and metal complexes reveal various modes of chelation. The ligand behaves as a monobasic bidentate one and coordination occurs via the enolic oxygen atom and azomethine nitrogen atom. The ligand behaves also as a monobasic tridentate one and coordination occurs through the carbonyl oxygen atom, azomethine nitrogen atom and the hydroxyl oxygen. Moreover, the ligand behaves as a dibasic tridentate and coordination occurs via the enolic oxygen, azomethine nitrogen and the hydroxyl oxygen atoms. The electronic spectra and magnetic moment measurements reveal that all complexes possess octahedral geometry except the copper complexes possesses a square planar geometry. From the modeling studies, the bond length, bond angle, HOMO, LUMO and dipole moment had been calculated to confirm the geometry of the ligands and their investigated complexes. The thermal studies showed the type of water molecules involved in metal complexes as well as the thermal decomposition of some metal complexes. The protonation constant of the ligand and the stability constant of metal complexes were determined pH-metrically in 50% (v/v) dioxane-water mixture at 298 K and found to be consistent with Irving-Williams order. Moreover, the minimal inhibitory concentration (MIC) of these compounds against Staphylococcus aureus, Escherechia coli and Candida albicans were determined.

  14. KASS v.2.2. scheduling software for construction

    Krzemiński Michał


    Full Text Available The paper presents fourth version of specialist useful software in scheduling KASS v.2.2 (Algorithm Scheduling Krzeminski System. KASS software is designed for construction scheduling, specially form flow shop models. The program is being dedicated closely for the purposes of the construction. In distinguishing to other used programs in tasks of this type operational research criteria were designed closely with the thought about construction works and about the specificity of the building production. The minimal time, the minimal slack of brigades, the minimal slacks of the chosen working brigade and costs of the transfer operation of working fronts are included in operational research criteria between work centers. It is possible to enter data into the program both by hand as well as to load the Excel from files, similarly is with results, they are presented on-screen as well as a possibility of enrolling them in the file exists Excel. An element is very valid for it since allows for further simple processing of received results. In providing software for performing operational research calculations a technique of the complete review and simulation technology are being exploited. Described algorithms a program is using which will stay in the article as well as shown computational examples will remain.

  15. Orientational relaxations in solid (1,1,2,2)tetrachloroethane

    Tripathi, P.; Mitsari, E.; Romanini, M.; Serra, P.; Tamarit, J. Ll.; Zuriaga, M.; Macovez, R.


    We employ dielectric spectroscopy and molecular dynamic simulations to investigate the dipolar dynamics in the orientationally disordered solid phase of (1,1,2,2)tetrachloroethane. Three distinct orientational dynamics are observed as separate dielectric loss features, all characterized by a simply activated temperature dependence. The slower process, associated to a glassy transition at 156 ± 1 K, corresponds to a cooperative motion by which each molecule rotates by 180° around the molecular symmetry axis through an intermediate state in which the symmetry axis is oriented roughly orthogonally to the initial and final states. Of the other two dipolar relaxations, the intermediate one is the Johari-Goldstein precursor relaxation of the cooperative dynamics, while the fastest process corresponds to an orientational fluctuation of single molecules into a higher-energy orientation. The Kirkwood correlation factor of the cooperative relaxation is of the order of one tenth, indicating that the molecular dipoles maintain on average a strong antiparallel alignment during their collective motion. These findings show that the combination of dielectric spectroscopy and molecular simulations allows studying in great detail the orientational dynamics in molecular solids.

  16. Metabolism of 2,2'-dihydroxybiphenyl by Pseudomonas sp. strain HBP1 : production and consumption of 2,2',3-trihydroxybiphenyl

    Kohler, Hans-Peter E.; Schmid, Andreas; Maarel, Marc van der


    Cells of Pseudomonas sp. strain HBP1 grown on 2-hydroxy- or 2,2'-dihydroxybiphenyl contain NADH-dependent monooxygenase activity that hydroxylates 2,2'-dihydroxybiphenyl. The product of this reaction was identified as 2,2',3-trihydroxybiphenyl by 1H nuclear magnetic resonance and mass spectrometry.

  17. Field Encapsulation Library The FEL 2.2 User Guide

    Moran, Patrick J.; Henze, Chris; Ellsworth, David


    This document describes version 2.2 of the Field Encapsulation Library (FEL), a library of mesh and field classes. FEL is a library for programmers - it is a "building block" enabling the rapid development of applications by a user. Since FEL is a library intended for code development, it is essential that enough technical detail be provided so that one can make full use of the code. Providing such detail requires some assumptions with respect to the reader's familiarity with the library implementation language, C++, particularly C++ with templates. We have done our best to make the explanations accessible to those who may not be completely C++ literate. Nevertheless, familiarity with the language will certainly help one's understanding of how and why things work the way they do. One consolation is that the level of understanding essential for using the library is significantly less than the level that one should have in order to modify or extend the library. One more remark on C++ templates: Templates have been a source of both joy and frustration for us. The frustration stems from the lack of mature or complete implementations that one has to work with. Template problems rear their ugly head particularly when porting. When porting C code, successfully compiling to a set of object files typically means that one is almost done. With templated C++ and the current state of the compilers and linkers, generating the object files is often only the beginning of the fun. On the other hand, templates are quite powerful. Used judiciously, templates enable more succinct designs and more efficient code. Templates also help with code maintenance. Designers can avoid creating objects that are the same in many respects, but not exactly the same. For example, FEL fields are templated by node type, thus the code for scalar fields and vector fields is shared. Furthermore, node type templating allows the library user to instantiate fields with data types not provided by the FEL

  18. [O{MoO( O2)22]2-插层LDHs对软PVC协同阻燃效果的研究%The Influences of [O{MoO( O2)2}2]2- Intercalated LDHs on the Synergy Flame-retardant Properties of Flexible PVC

    杨彦; 杨保俊; 李江锋; 王百年; 袁新松



  19. Geology Forsmark. Site descriptive modelling Forsmark - stage 2.2

    Stephens, Michael B. [Geological Survey of Sweden, Uppsala (Sweden); Fox, Aaron; La Pointe, Paul [Golder Associates Inc (United States); Simeonov, Assen [Swedish Nuclear Fuel and Waste Management Co., Stockholm (Sweden); Isaksson, Hans [GeoVista AB, Luleaa (Sweden); Hermanson, Jan; Oehman, Johan [Golder Associates AB, Stockholm (Sweden)


    The geological work during stage 2.2 has involved the development of deterministic models for rock domains (RFM) and deformation zones (ZFM), the identification and deterministic modelling of fracture domains (FFM) inside the candidate volume, i.e. the parts of rock domains that are not affected by deformation zones, and the development of statistical models for fractures and minor deformation zones (geological discrete fracture network modelling or geological DFN modelling). The geological DFN model addresses brittle structures at a scale of less than 1 km, which is the lower cut-off in the deterministic modelling of deformation zones. In order to take account of variability in data resolution, deterministic models for rock domains and deformation zones are presented in both regional and local model volumes, while the geological DFN model is valid within specific fracture domains inside the north-western part of the candidate volume, including the target volume. The geological modelling work has evaluated and made use of: A revised bedrock geological map at the ground surface. Geological and geophysical data from 21 cored boreholes and 33 percussion boreholes. Detailed mapping of fractures and rock units along nine excavations or large surface outcrops. Data bearing on the characterisation (including kinematics) of deformation zones. Complementary geochronological and other rock and fracture analytical data. Lineaments identified on the basis of airborne and high-resolution ground magnetic data. A reprocessing of both surface and borehole reflection seismic data. Seismic refraction data. The outputs of the deterministic modelling work are geometric models in RVS format and detailed property tables for rock domains and deformation zones, and a description of fracture domains. The outputs of the geological DFN modelling process are recommended parameters or statistical distributions that describe fracture set orientations, radius sizes, volumetric intensities

  20. Crystal structure of the new hybrid material bis(1,4-diazoniabicyclo[2.2.2]octane di-μ-chlorido-bis[tetrachloridobismuthate(III] dihydrate

    Marwen Chouri


    Full Text Available The title compound bis(1,4-diazoniabicyclo[2.2.2]octane di-μ-chlorido-bis[tetrachloridobismuthate(III] dihydrate, (C6H14N22[Bi2Cl10]·2H2O, was obtained by slow evaporation at room temperature of a hydrochloric aqueous solution (pH = 1 containing bismuth(III nitrate and 1,4-diazabicyclo[2.2.2]octane (DABCO in a 1:2 molar ratio. The structure displays a two-dimensional arrangement parallel to (100 of isolated [Bi2Cl10]4− bioctahedra (site symmetry -1 separated by layers of organic 1,4-diazoniabicyclo[2.2.2]octane dications [(DABCOH22+] and water molecules. O—H...Cl, N—H...O and N—H...Cl hydrogen bonds lead to additional cohesion of the structure.

  1. Hydrothermal Synthesis and Structural Characterization of a Novel Organic-Inorganic Hybrid Compound {[Cu(2,2'-bpy)2]2-Mo8O26}

    WANG,Yong-Hui(王永慧); CHEN,Li-Dong(陈立东); HU,Chang-Wen(胡长文); WANG,En-Bo(王恩波); JIA,Heng-Qing(贾恒庆); HU,Ning-Hai(胡宁海)


    A novel organic-inorganic hybrid compound { [ Cu (2, 2'-bpy)2 ]2Mo8O26} has been hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction.The compound crystallizes in the orthorhombic space group,Pna21, with a= 2.4164(5), b = 1.8281(4), c = 1.1877(2)nm, V=5.247(2)nm3, Z=4, andfinal R1=0.0331, wR2 =0.0727. The structure consists of discrete {[Cu(2,2'-bpy)2]2Mo8O26} clusters, constructed from a β-octamolybdate subunit [ Mo8O26]4- covalently bonded to two [ Cu ( 2, 2'-bpy )2]2+ coordination complex rations via bridging oxo groups. In addition, the spectroscopic properties and thermal behavior of this compound have been investigated by spectroscopic techniques (UV-vis, IR, Raman and EPR spectra) and TG analysis.

  2. Comparison of [Ni(PPh2NPh2)2(CH3CN)]2+ and [Pd(PPh2NPh2)2]2+ as Electrocatalysts for H2 Production

    Wiedner, Eric S.; Helm, Monte L.


    The complexes [Ni(PPh2NPh2)2(CH3CN)]2+ and [Pd(PPh2NPh2)2]2+, where PPh2NPh2 is 1,5-diphenyl-3,7-diphenyl-1,5-diaza-3,7-diphosphacyclooctane, are compared as electrocatalysts for H2 production under identical experimental conditions. With [(DMF)H]+ as the acid in acetonitrile solution, [Pd(PPh2NPh2)2]2+ afforded a turnover frequency (TOF) of 230 s-1 for formation of H2 under dry conditions and a TOF of 640 s-1 when H2O was added. These rates are similar to the TOF’s of 590 s-1 (dry) and 720 s-1 (wet) that were previously measured for [Ni(PPh2NPh2)2(CH3CN)]2+ using [(DMF)H]+. The [Ni(PPh2NPh2)2(CH3CN)]2+ and [Pd(PPh2NPh2)2]2+ complexes both exhibited large current enhancements when treated with trifluoroacetic acid (TFA). At a TFA concentration of 1.8 M, TOF values of 5670 s-1 and 2060 s-1 were measured for [Ni(PPh2NPh2)2(CH3CN)]2+ and [Pd(PPh2NPh2)2]2+, respectively. The fast rates observed using TFA are, in part, attributed to homoconjugation of TFA in acetonitrile solutions, which decreases the effective pKa of the acid. In support of this hypothesis, dramatically lower rates of H2 production were observed using p anisidinium, which has a pKa comparable to TFA but does not homoconjugate significantly in acetonitrile solutions. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory is oper-ated by Battelle for the U.S. Department of Energy.

  3. Compositional effects on the hydrogen storage properties of Mg(NH2)2-2LiH-xKH and the activity of KH during dehydrogenation reactions.

    Li, Chao; Liu, Yongfeng; Pang, Yuepeng; Gu, Yingjie; Gao, Mingxia; Pan, Hongge


    Potassium hydride (KH) was directly added to a Mg(NH2)2-2LiH system to improve the hydrogen storage properties; the corresponding mechanisms were elucidated. The Mg(NH2)2-2LiH-0.08KH composite displays optimized hydrogen-storage properties, reversibly storing approximately 5.2 wt% hydrogen through a two-stage reaction and a dehydrogenation onset at 70 °C. The 0.08KH-added sample fully dehydrogenated at 130 °C begins to absorb hydrogen at 50 °C, and takes up approximately 5.1 wt% of hydrogen at 140 °C. Adding KH significantly enhances the de-/hydrogenation kinetic properties; however, an overly rapid hydrogenation rate enlarges the particle size and raises the dehydrogenation temperature. A cycling evaluation reveals that the KH-added Mg(NH2)2-2LiH system possesses good reversible hydrogen storage abilities, although the operational temperatures for de-/hydrogenation increase during cycling. Detailed mechanistic investigations indicate that adding KH catalytically decreases the activation energy of the first dehydrogenation step and reduces the enthalpy of desorption during the second dehydrogenation step as a reactant, significantly improving the hydrogen storage properties of Mg(NH2)2-2LiH.

  4. Distinct reactivity of Morita-Baylis-Hillman acetates as a novel C(2) component in amine-catalyzed [2 + 2 + 2] and [2 + 4] annulations.

    Chen, Rongshun; Xu, Silong; Wang, Liyi; Tang, Yuhai; He, Zhengjie


    Amine-catalyzed [2 + 2 + 2] and [2 + 4] annulations of Morita-Baylis-Hillman (MBH) acetates with cyano activated alkenes and 1,3-azadienes have been developed to provide cyclohexanes and tetrahydropyridines. In the annulations, MBH acetates serve as a novel C(2) component with an inactive homoallylic methyl involved in the bond formation.

  5. Rhodium-catalyzed selective[2+2+2]cyclizations of 1,6-diynes with monoynes leading to isoindolines and isobenzofurans


    A highly efficient and selective[2+2+2]cyclization of diynes and monoalkynes was catalyzed by rhodium under room temperature in water/THF mixed solvent,affording isoindolines and isobenzofurans in good to excellent yields.The center atoms (N,O) in the diynes showed a significant effect for the cyclization.

  6. Conformal Affine Toda Fields on Loop Algebra: A2(2) Case

    CHAO Liu; YANG Zhan-Ying


    By studying the A2(2) Toda model based on the twist affine algebra A2(2), we obtained the conformal-invariant property of the A2)2 Toda equation. Furthermore we presented the classical r-matrix that satisfies the Yang-Baxter equation.

  7. A planar chiral [2.2]paracyclophane derived N-heterocyclic stannylene.

    Piel, Isabel; Dickschat, Julia V; Pape, Tania; Hahn, F Ekkehardt; Glorius, Frank


    The reaction of pseudo-ortho-4,12-N,N'-diphenyldiamino-[2.2]paracyclophane ((±)-3) with Sn[N(SiMe(3))(2)](2) results in the formation of the monomeric planar chiral N-heterocyclic stannylene (±)-4, featuring a unique [2.2]paracyclophane backbone, which has been characterized by an X-ray diffraction study.

  8. 40 CFR 721.3340 - Ethanol, 2,2′-(hexylamino)bis-.


    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Ethanol, 2,2â²-(hexylamino)bis-. 721... Substances § 721.3340 Ethanol, 2,2′-(hexylamino)bis-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as ethanol, 2,2′-(hexylamino)bis- (PMN...

  9. On a Theorem on sums of the form 1+2^(2^n)+2^(2^n+1)+...+2^(2^n+m) and a result linking Fermat with Mersenne numbers

    Zelator, Konstantine "Hermes"


    In his book "250 Problems in Elementary Number Theory", W.Sierpinski shows that the numbers 1+2^(2^n)+2^(2^n+1) are divisible by 21; for n=1,2,.... In this paper, we prove a similar but more general result.Consider the natural numbers of the form I(n.m)= 1+2^(2^n)+2^(2^n+1)+...+2^(2^n+m).In Theorem 1 we prove that for every odd integer N greater than 1, there exist infinitely many natural numbers n and m such that the integers I(n.m) are divisible by N. We give an explicit construction of the numbers n and m, for a given N. As an example, when N=31, and with n=4k and m=94+124i, the numbers I(n,m) are divisible by 31. A similar example is offered for N=(31)(7)=217. In Theorem 2, we prove a result pertaining to Mersenne numbers.There are also three Corollaries in this work, one of which deals with Fermat numbers.

  10. Synthesis, structural and conformational study of new amides derived from 2-methyl-2-azabicyclo[2.2.2]octan-5 syn ( anti) amines

    Toledano, M. S.; Fernández, M. J.; Huertas, R.; Gálvez, E.; Server, J.; Cano, F. H.; Bellanato, J.; Carmona, P.


    A series of amides derived from syn and anti 2-methyl-2-azabicyclo[2.2.2]octan-5-amines has been synthesized and studied by IR, Raman, 1H and 13C NMR spectroscopy. The crystal structure of 2-methyl-5- syn-(4-quinolinecarboxamide)-2-azabicyclo[2.2.2]octane Id has been determined by X-ray diffraction. It has been found that syn amides present a preferred conformation in CDCl 3 solution, with the CH 3H bond in exo position. This is also observed for compound Id in the solid state. However, for anti amides the CH 3N bond adopts a favoured endo position. A conformational analysis using molecular modelling techniques was undertaken in order to gain additional information.

  11. Heterotactic Enthalpic Interactions of L-Arginine with 2,2,2-Trifluoroethanol in Aqueous Solutions at 298.15, 303.15 and 310.15 K

    ZHU Yan; PANG Xian-hong; YU Li


    The enthalpies of mixing of L-arginine with 2,2,2-trifluoroethanol and their respective enthalpies of dilution in aqueous solutions at 298.15, 303.15 and 310.15 K were determined as a function of the mole fraction by flow microcalorimetric measurement. These experimental results were analyzed to obtain heterotactic enthalpic interaction coefficients(hXY, hXXY, hxyy) according to the McMillan-Mayer theory. The hxy coefficients between L-arginine molecule studied and 2,2,2-trifluoroethanol molecule in aqueous solutions at 298. 15, 303.15 and 310.15 K were found to be all negative. The results were discussed in terms of solute-solute interaction and solute-solvent interaction.

  12. Exploring antioxidant reactivity and molecular structure of phenols by means of two coupled assays using fluorescence probe (2,3-diazabicyclo[2.2.2]oct-2-ene, DBO) and free radical (2,2-diphenyl-1-picrylhydrazyl, DPPH·)



    Phenolic compounds can be considered as themost important bioactive compounds in Mediterranean diet. However, many of the complex connections between phenols antioxidant reactivity and their molecular structure remain unsolved. To shine light on these issues, the antioxidant reactivity of 15 relevant phenolic compounds was studied. Two different analytical approaches were combined: (a) the well-established 2,2- diphenyl-1-picrylhydrazyl (DPPH·) stable free radical assay, and (b) the 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO)fluorescent probe assay. The results obtained confirm how certain structural features (i.e., hydroxyl and methoxy groups, alkyl and alkenyl chains) play a critical role in the singular antioxidant response exhibited by eachphenolic compound. This knowledge provides decisive information to select a specific phenolic compound as an antioxidant additive or for the chemical design of new antioxidants.

  13. Solid-Solid heterogeneous catalysis: the role of potassium in promoting the dehydrogenation of the Mg(NH(2))(2)/2 LiH composite.

    Wang, Jianhui; Chen, Ping; Pan, Hongge; Xiong, Zhitao; Gao, Mingxia; Wu, Guotao; Liang, Chu; Li, Cao; Li, Bo; Wang, Jieru


    Considerable efforts have been devoted to the catalytic modification of hydrogen storage materials. The K-modified Mg(NH2 )2 /2 LiH composite is a typical model for such studies. In this work, we analyze the origin of the kinetic barrier in the first step of the dehydrogenation and investigate how K catalyzes this heterogeneous solid-state reaction. Our results indicate that the interface reaction of Mg(NH2 )2 and LiH is the main source of the kinetic barrier at the early stage of the dehydrogenation for the intensively ball-milled Mg(NH2 )2 /2 LiH sample. K can effectively activate Mg(NH2 )2 as well as promote LiH to participate in the dehydrogenation. Three K species of KH, K2 Mg(NH2 )4 , and Li3 K(NH2 )4 likely transform circularly in the dehydrogenation (KH↔K2 Mg(NH2 )4 ↔KLi3 (NH2 )4 ), which creates a more energy-favorable pathway and thus leads to the overall kinetic enhancement. This catalytic role of K in the amide/hydride system is different from the conventional catalysis of transition metals in the alanate system. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. ALDH2*2 and peer drinking in East Asian college students.

    O'Shea, Taryn; Thomas, Nathaniel; Webb, Bradley Todd; Dick, Danielle M; Kendler, Kenneth S; Chartier, Karen G


    The ALDH2*2 allele (A-allele) at rs671 is more commonly carried by Asians and is associated with alcohol-related flushing, a strong adverse reaction to alcohol that is protective against drinking. Social factors, such as having friends who binge drink, also contribute to drinking in Asian youth. This study examined the interplay between ALDH2*2, peer drinking, and alcohol consumption in college students. We hypothesized that the relationship between ALDH2*2 and standard grams of ethanol per month would vary based on the level of peer drinking. Subjects (N = 318, 63.25% female) were East Asian college students in the United States who reported drinking alcohol. Data were from the freshman year of a university survey that included a saliva DNA sample. ALDH2*2 status was coded ALDH2*2(+) (A/G and A/A genotypes) and ALDH2*2(-) (G/G genotype). Peer drinking was students' perception of how many of their friends "got drunk". Main effects of ALDH2*2(-) and having more friends who got drunk were associated with greater alcohol consumption. The ALDH2*2 × peer drunkenness interaction showed a stronger positive association with alcohol consumption for ALDH2*2(-) versus ALDH2*2(+) at increasing levels of peer drunkenness. Follow-up comparisons within each peer drunkenness level identified significantly higher alcohol consumption for ALDH2*2(-) compared to ALDH2*2(+) at the all friends got drunk level. There was evidence of a stronger effect for ALDH2*2(-) compared to ALDH2*2(+) with greater alcohol use when students were more exposed to peer drinking. Findings contribute to a growing literature on the interrelationships between genetic influences and more permissive environments for alcohol consumption.

  15. UO(2) 2+ speciation determines uranium toxicity and bioaccumulation in an environmental Pseudomonas sp. isolate.

    Vanengelen, Michael R; Field, Erin K; Gerlach, Robin; Lee, Brady D; Apel, William A; Peyton, Brent M


    In the present study, experiments were performed to investigate how representative cellulosic breakdown products, when serving as growth substrates under aerobic conditions, affect hexavalent uranyl cation (UO(2) (2+)) toxicity and bioaccumulation within a Pseudomonas sp. isolate (designated isolate A). Isolate A taken from the Cold Test Pit South (CTPS) region of the Idaho National Laboratory (INL), Idaho Falls, ID, USA. The INL houses low-level uranium-contaminated cellulosic material and understanding how this material, and specifically its breakdown products, affect U-bacterial interactions is important for understanding UO(2) (2+) fate and mobility. Toxicity was modeled using a generalized Monod expression. Butyrate, dextrose, ethanol, and lactate served as growth substrates. The potential contribution of bicarbonate species present in high concentrations was also investigated and compared with toxicity and bioaccumulation patterns seen in low-bicarbonate conditions. Isolate A was significantly more sensitive to UO(2) (2+) and accumulated significantly more UO(2) (2+) in low-bicarbonate concentrations. In addition, UO(2) (2+) growth inhibition and bioaccumulation varied depending on the growth substrate. In the presence of high bicarbonate concentrations, sensitivity to UO(2) (2+) inhibition was greatly mitigated, and did not vary between the four substrates tested. The extent of UO(2) (2+) accumulation was also diminished. The observed patterns were related to UO(2) (2+) aqueous complexation, as predicted by MINTEQ (ver. 2.52) (Easton, PA, USA). In the low- bicarbonate medium, the presence of positively charged and unstable UO(2) (2+)-hydroxide complexes explained both the greater sensitivity of isolate A to UO(2) (2+), and the ability of isolate A to accumulate significant amounts of UO(2) (2+). The exclusive presence of negatively charged and stable UO(2) (2+)-carbonate complexes in the high bi-carbonate medium explained the diminished sensitivity of

  16. 2-(2,2-Dibromoethenylthiophene

    Sebastien Clément


    Full Text Available The title compound, C6H4Br2S, represents a versatile building block for the preparation of π-conjugated redox-active thienyl oligomers and metal-mediated cross-coupling reactions. This is due to the presence of an electrochemically active thienyl heterocycle and a reactive dibromovinyl substituent, which easily undergoes dehydrobromination in the presence of n-butyllithium to afford 2-ethynylthiophene. In the molecule, the alkenyl unit and the thiophene ring are almost coplanar with an angle of 3.5 (2° between the normals of the best planes of the thiophene ring and the vinyl moiety.

  17. Thermodynamic studies of aqueous solutions of 2,2,2-cryptand at 298.15 K: enthalpy-entropy compensation, partial entropies, and complexation with K+ ions.

    Shaikh, Vasim R; Terdale, Santosh S; Ahamad, Abdul; Gupta, Gaurav R; Dagade, Dilip H; Hundiwale, Dilip G; Patil, Kesharsingh J


    The osmotic coefficient measurements for binary aqueous solutions of 2,2,2-cryptand (4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8] hexacosane) in the concentration range of ~0.009 to ~0.24 mol·kg(-1) and in ternary aqueous solutions containing a fixed concentration of 2,2,2-cryptand of ~0.1 mol·kg(-1) with varying concentration of KBr (~0.06 to ~0.16 mol·kg(-1)) have been reported at 298.15 K. The diamine gets hydrolyzed in aqueous solutions and needs proper approach to obtain meaningful thermodynamic properties. The measured osmotic coefficient values are corrected for hydrolysis and are used to determine the solvent activity and mean ionic activity coefficients of solute as a function of concentration. Strong ion-pair formation is observed, and the ion-pair dissociation constant for the species [CrptH](+)[OH(-)] is reported. The excess and mixing thermodynamic properties (Gibbs free energy, enthalpy, and entropy changes) have been obtained using the activity data from this study and the heat data reported in the literature. Further, the data are utilized to compute the partial molal entropies of solvent and solute at finite as well as infinite dilution of 2,2,2-cryptand in water. The concentration dependent non-linear enthalpy-entropy compensation effect has been observed for the studied system, and the compensation temperature along with entropic parameter are reported. Using solute activity coefficient data in ternary solutions, the transfer Gibbs free energies for transfer of the cryptand from water to aqueous KBr as well as transfer of KBr from water to aqueous cryptand were obtained and utilized to obtain the salting constant (ks) and thermodynamic equilibrium constant (log K) values for the complex (2,2,2-cryptand:K(+)) at 298.15 K. The value of log K = 5.8 ± 0.1 obtained in this work is found to be in good agreement with that reported by Lehn and Sauvage. The standard molar entropy for complexation is also estimated for the 2,2,2-cryptand

  18. Copper(II) complexes of N-(2-{[(2E)-2-(2-Hydroxy-(5-substituted)-benzylidene)-hydrazino]carbonyl}phenyl)benzamide ligands and heterocyclic coligands

    Chavan, S. S.; Sawant, V. A.; Jadhav, A. N.


    Some copper(II) complexes of the type [Cu(L1-3)(phen]ṡCH2Cl2 (1a-3a) and [Cu(L1-3) (bipy)]ṡCH2Cl2 (1b-3b) (where L1 = N-(2-{[(2E)-2-(2-Hydroxy-benzylidene)-hydrazino]carbonyl}phenyl)benzamide, L2 = N-(2-{[(2E)-2-(2-Hydroxy-(5-bromo)-benzylidene)-hydrazino]carbonyl}phenyl)benzamide, L3 = N-(2-{[(2E)-2-(2-Hydroxy-(5-methoxy)-benzylidene)-hydrazino]carbonyl}phenyl)benzamide; phen = 1,10-phenanthroline, bipy = 2,2‧-bipyridine) have been prepared and characterized on the basis of elemental analyses, IR, UV-Vis and EPR spectral studies. IR spectra indicate that the ligand L1-3 exists in the keto form in the solid state, while at the time of complexation, it tautomerises into enol form. The single crystal X-ray diffraction study of the representative complex [Cu(L1) (phen)]ṡCH2Cl2 (1a) reveals the distorted square pyramidal geometry around copper(II). Crystal data of (1a): space group = P21/n, a = 11.5691(16) Å, b = 11.0885(15) Å, c = 24.890(4) Å, V = 3166.2(8) Å3, Z = 4. The electrochemical behavior of all the complexes indicate that the phen complexes appears at more positive potential as compared to those for bipy complexes, as a consequence of its stronger π acidic character. All the complexes exhibit blue-green emission as a result of the fluorescence from the intra-ligand (π → π∗) emission excited state.

  19. Copper(II) complexes of N-(2-{[(2E)-2-(2-Hydroxy-(5-substituted)-benzylidene)-hydrazino]carbonyl}phenyl)benzamide ligands and heterocyclic coligands.

    Chavan, S S; Sawant, V A; Jadhav, A N


    Some copper(II) complexes of the type [Cu(L1-3)(phen]·CH2Cl2 (1a-3a) and [Cu(L1-3) (bipy)]·CH2Cl2 (1b-3b) (where L1=N-(2-{[(2E)-2-(2-Hydroxy-benzylidene)-hydrazino]carbonyl}phenyl)benzamide, L2=N-(2-{[(2E)-2-(2-Hydroxy-(5-bromo)-benzylidene)-hydrazino]carbonyl}phenyl)benzamide, L3=N-(2-{[(2E)-2-(2-Hydroxy-(5-methoxy)-benzylidene)-hydrazino]carbonyl}phenyl)benzamide; phen=1,10-phenanthroline, bipy=2,2'-bipyridine) have been prepared and characterized on the basis of elemental analyses, IR, UV-Vis and EPR spectral studies. IR spectra indicate that the ligand L1-3 exists in the keto form in the solid state, while at the time of complexation, it tautomerises into enol form. The single crystal X-ray diffraction study of the representative complex [Cu(L1) (phen)]·CH2Cl2 (1a) reveals the distorted square pyramidal geometry around copper(II). Crystal data of (1a): space group=P21/n, a=11.5691(16) Å, b=11.0885(15) Å, c=24.890(4) Å, V=3166.2(8) Å(3), Z=4. The electrochemical behavior of all the complexes indicate that the phen complexes appears at more positive potential as compared to those for bipy complexes, as a consequence of its stronger π acidic character. All the complexes exhibit blue-green emission as a result of the fluorescence from the intra-ligand (π→π(*)) emission excited state.

  20. Influences of the (NH2)2CO concentration on magnetic photocatalytic composites

    Liŭ, Dan; Li, Ziheng; Wang, Wenquan; Liú, Dan; Wang, Guoqiang; Lin, Junhong; He, Yingqiao; Li, Xiangru


    Magnetic photocatalytic Fe3O4@TiO2 composites have been fabricated by changing the concentration of (NH2)2CO. Samples were named as low (NH2)2CO concentration group which the (NH2)2CO concentration in the synthesis process was below 2.25 mol/L and high (NH2)2CO concentration group which the (NH2)2CO concentration was above 2.5 mol/L. Photocatalytic degradation experiments of methyl orange showed that the final degradation rates of low (NH2)2CO concentration group samples were higher than that of high (NH2)2CO concentration group, even better than P25 at the same test conditions. And it was interesting that samples of low (NH2)2CO concentration group had smaller values of BET surface areas than that of high (NH2)2CO concentration group. It indicated that the improvement of photocatalytic activity which was effected by BET surface areas was not obvious. There were two main factors enhancing the photocatalytic property of low (NH2)2CO concentration group: First, diffusing reflection spectra showed that the low (NH2)2CO concentration group samples had lower reflectivity, this suggested that the structure improved the efficiency of light absorption; Second, NH4+ would take up the active sites on the surface of the TiO2 particles, the FT-IR test results showed that the samples of the low (NH2)2CO concentration group samples bonded less NH4+, thus leading to the higher photocatalytic activity. It had enlightenment role for optimizing the performance of photocatalytic materials.

  1. Cation-Cation Interactions in [(UO2)2(OH)n](4-n) Complexes

    Odoh, Samuel O.; Govind, Niranjan; Schreckenbach, Georg; De Jong, Wibe A.


    The structures and bonding of gas-phase [(UO2)2(OH)n]4-n (n=2-6) complexes have been studied using density functional theory (DFT), MP2 and CCSD(T) methods with particular emphasis on ground state structures featuring cation-cation interactions (CCIs) between the uranyl groups. An interesting trend is observed in the stabilities of members of this series of complexes. The structures of [(UO2)2(OH)2]2+, [(UO2)2(OH)4] and [(UO2)2(OH)6]2- featuring CCIs are found at higher energies (by 3-20 kcal/mol) in comparison to their conventional μ2-dihydroxo structures. In contrast, the CCI structures of [(UO2)2(OH)3]+ and [(UO2)2(OH)5]- are respectively almost degenerate with and lower in energy than the structures with the μ2-dihydroxo format. The origin of this trend lies in the ‘symmetry’-based need to balance the coordination numbers and effective atomic charges of each uranium center. The calculated IR vibrational frequencies provide signature probes that can be used in differentiating the lowenergy structures and in experimentally confirming the existence of the structures featuring CCIs. Analysis of the bonding in the structures of [(UO2)2(OH)3]+ and [(UO2)2(OH)5]- shows that the CCIs and bridging hydroxo between the dioxo-uranium units are mainly electrostatic in nature.

  2. Synthesis of 2-(2-Aryl)ethylbenzoic Acid%2-(2-芳基)乙基苯甲酸的合成

    谢艳; 郑土才; 周文军; 陈芬儿


    以邻氰基氯苄为原料,与苯甲醛或2-噻吩甲醛经Wittig-Horner反应、水解及氢化反应制得2-(2-苯乙基)苯甲酸或2-(2-噻吩基)乙基苯甲酸,总收率分别约64%和60%.%2- (2-Phenylethyl) benzoic acid or 2- (thiophen-2-ylethyl) benzoic acid was synthesized from o-cyanobenzyl chloride via Wittig-Horner reaction with benzaldehyde or 2-thiophene carboxaldehyde, hydrolysis and then hydrogenation with the overall yield of about 64 % or 60 % .

  3. Coordination chemistry for antibacterial materials: a monolayer of a Cu(2+) 2,2'-bipyridine complex grafted on a glass surface.

    Pallavicini, Piersandro; Dacarro, Giacomo; Grisoli, Pietro; Mangano, Carlo; Patrini, Maddalena; Rigoni, Federica; Sangaletti, Luigi; Taglietti, Angelo


    A propyltrimethoxysilane-modified 2,2'-bipyridine ligand is synthesized and its acetonitrile solutions are used to prepare monolayers of the molecule on glass surfaces. Absorption and X-ray photoelectron spectroscopy demonstrate that the modified glass surfaces bind Cu(2+) with a 1:1 ratio with respect to the 2,2'-bipyridine moieties under the chosen preparative conditions, producing materials bearing 0.016 μg cm(-2) of copper. Although in trace amounts, the bound Cu(2+) cations exert a significant microbicidal effect against Escherichia coli and Staphylococcus aureus.

  4. Antimicrobial and Anticoagulant Activities of N-Chlorotaurine, N,N-Dichloro-2,2-Dimethyltaurine, and N-Monochloro-2,2-Dimethyltaurine in Human Blood


    The aim of this study was to determine the potential application of N-chlorotaurine (NCT), N,N-dichloro-2,2-dimethyltaurine (NVC-422), and N-monochloro-2,2-dimethyltaurine (NVC-612) as catheter lock solutions for the prevention of catheter blockage and catheter-related bloodstream infections by testing their anticoagulant and broad-spectrum antimicrobial activities in human blood. NCT, NVC-422, NVC-612, and control compounds were serially diluted in fresh human blood to evaluate the effects o...

  5. Synthesis and Structural Characterization of Cu(pic)2[CO(NH2)2]2 and (picH2)2[Cu(pic)2(SCN)2

    郭光华; 杨春; 周国伟; 郭国聪; 王明盛; 蔡丽珍; 吴阿青; 黄锦顺


    Two new compounds Cu(pic)2[CO(NH2)2]2 1 and (picH2)2[Cu(pic)2(SCN)2] 2 were prepared from the reaction of picolinic acid and copper(Ⅱ) per-chlorate by using carbamide to adjust pH=4 in the preparation of compound 1 and KSCN to adjust pH=6 in the preparation of 2. Crystal data for 1: monoclinic system, space group P21/n with a=7.441(1), b=14.291(2), c=7.790(1) A, β=95.855(2)°, V=824.0(2) A3, Dc=1.724 g/cm3, F(000)=438, C14H16N606Cu, Mr=427.87,μ(MoKα)=1.375 mm-1, Z=2 and the final R=0.0365 for 1164 observed reflections. Crystal data for 2: monoclinic system, space group P21/c with a=9.8237(3), b=10.0409(3), c=14.5867(2) A, β -= 104.190(2), V=1394.91(6) A3, Dc= 1.595 g/cm3, F(000)=686, C26H20N6O8S2Cu, Mr=672.14,μ(MoKα)=0.994 mm-1, Z=2 and the final R=0.0442 for .1651 observed reflections. The Cu(Ⅱ)atom in both 1 and 2 has a 4+2 elongated octahedral environment with the pic- ligands locating on the equatorial plane, and carbamide and SCN- occupying the axial sites, respectively. In compound 2,there also exist two protonated picolinate cations for charge balance.

  6. Solvothermal Synthesis, Crystal Structure and Electrochemical Property of Complex [Co(p-MBA)2(2,2'-bipy)(H2O)]·(H2O)


    One novel complex [Co(p-MBA)2(2,2'-bipy)(H2O)]·(H2O) has been synthesized by the reaction of p-methylbenzoic acid with 2,2'-bipyridine in the solvent mixture of water and methanol. It crystallizes in triclinic, space group P-1 with a=0.70479(14), b=1.1211(2), c=1.6718(3) nm, α=103.806(3), β=90.795(3), γ=104.207(3)°, V=1.2399(4) nm3, Mr=512.41, Dc=1.373 g/cm3, Z=2, F(000)=532, μ=0.733 mm-1, R=0.0432 and wR=0.0957. The crystal structural analysis shows that the cobalt atom is coordinated with three oxygen atoms from two p-methylbenzoic acids and one water molecule and two nitrogen atoms from one 2,2'-bipyridine,forming a distorted square-pyramidal coordination geometry. The cyclic voltammetry behavior of the complex is also reported.

  7. Crystal structure of bis(2,2′-bipyridine-κ2N,N′bis(thiocyanato-κNmanganese(II 2,2′-bipyridine monosolvate

    Stefan Suckert


    Full Text Available In the crystal structure of the mononuclear title compound, [Mn(NCS2(C10H8N22]·C10H8N2, the MnII cation is coordinated in an all-cis configuration by two N-bound thiocyanate anions and two 2,2′-bipyridine ligands within a slightly distorted octahedral environment. The asymmetric unit consists of one MnII cation, two thiocyanate anions and two 2,2′-bipyridine ligands, as well as two non-coordinating 2,2′-bipyridine ligands that are each located on centres of inversion. In the crystal structure, the discrete [Mn(NCS2(C10H8N22] complex molecules are arranged in such a way that cavities are formed, in which the solvent 2,2′-bipyridine molecules are located. Apart from van der Waals forces, there are no remarkable intermolecular interactions present in the crystal structure.

  8. 40 CFR 721.8160 - Propanoic acid, 2,2-dimethyl-, ethenyl ester.


    ... ester. 721.8160 Section 721.8160 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Specific Chemical Substances § 721.8160 Propanoic acid, 2,2-dimethyl-, ethenyl ester. (a) Chemical... acid, 2,2-dimethyl-, ethenyl ester (PMN P-89-1058) is subject to reporting under this section for...

  9. Pseudo-bimolecular [2+2] cycloaddition studied by time-resolved photoelectron spectroscopy

    Brogaard, Rasmus Y; Boguslavskiy, Andrey E; Schalk, Oliver


    The first study of pseudo-bimolecular cycloaddition reaction dynamics in the gas phase is presented. We used femtosecond time-resolved photoelectron spectroscopy (TRPES) to study the [2+2] photocycloaddition in the model system pseudo-gem-divinyl[2.2]paracyclophane. From X-ray crystal diffraction...

  10. Identification of Urinary Metabolites of the Nephrotoxic Hydrocarbon 2, 2,4-Trimethylpentane in Male Rats,

    2- pentanol, 2,2,4-trimethyl-1- pentanoic acid, 2,4,4-trimethyl-1- pentanoic acid, 2, 4,4-trimethyl-2-hydroxy-1- pentanoic acid, 2,2,4-trimethyl-5-hydroxy-1- pentanoic acid and 2,4,4-trimethyl-5-hydroxyl-1pentanoic acid.

  11. Synthesis of 2,2-Difluoropropan-1,3-diamine%2,2-二氟丙烷-1,3-二胺的合成

    徐德志; 刘立芬; 许丹倩; 高从堦


    The common aromatic polyamide composite reverse osmosis ( RO) membrane is liable to oxidation. 2, 2-difluoropropan-l ,3-diamine ( DFPDA) as a key functional monomer can be used to prepare the chlorine-resistant composite reverse osmosis membrane by way of interfaeial polymerization technology. In this study, DFPDA was synthesized through three reactions including fluorination, amidation and reduction. The diethyl malonate as substrate first reacted with the fluorination reagent of selectfluor to get the first intermediate 2,2-difluoro-diethyl-malonate ( DFDEM) ,and then the DFDEM was amidated by ammonia water to prepare the second intermediate 2,2-difluoro-malonamide( DFMA). Lastly,the resulting DFMA was reduced via boron hydride(BH3) to obtain the final product DFPDA. The total yield of the product DFPDA reached 45% . The reaction conditions of the three reactions were investigated. Furthermore,the chemical structures of all the products were identified via infrared spectra (IR) ,hydrogen nuclear magnetic resonance( HNMR) and mass spectrograph( MS).%该文经氟化、酰胺化和还原3步反应合成了2,2-二氟丙烷-1,3-二胺( DFPDA).以丙二酸二乙酯为基本原料,首先经选择性氟化剂1-氯甲基-4-氟-1,4-二氮双环[2.2.2]辛烷双氟硼酸盐(Selectfluor)氟化得第一中间体2,2-二氟丙二酸二乙酯(DFDEM),DFDEM再经氨水酰胺化反应得到第二中间体2,2-二氟丙二酰胺(DFMA),最后以硼烷为还原剂,将中间体DFMA还原得到最终产品2,2-二氟丙烷-1,3-二胺( DFPDA),总收率最高可达45%.考察了3步反应的工艺条件对产品收率的影响,结果表明,较理想的反应条件为:氟化反应温度0℃,n(丙二酸二乙酯)∶n(氧化钠)∶n (Selectfluor)=1∶3∶3,氟化反应收率达58.18%;酰胺化反应8h,n(氨水)∶n(DFDEM)=5∶1,酰胺化反应收率可达96%以上;在65℃还原反应3-4h,n(DFMA)∶n(BH3)=1∶7.5,还原反应收率达91.1%.用IR、1HNMR和GC-MS分析了每个产物的化学结构.

  12. Synthesis, structure and magnetic properties of the polyoxovanadate cluster [Zn2(NH2(CH2)2NH2)5][{Zn(NH2(CH2)2NH2)2}2{V18O42(H2O)}]$\\cdot x$H2O ( ∼ 12), possessing a layered structure

    Srinivasan Natarajan; K S Narayan; Swapan K Pati


    A hydrothermal reaction of a mixture of ZnCl2, V2O5, ethylenediamine and water gave rise to a layered poly oxovanadate material [Zn2(NH2(CH2)2NH2)5][{Zn(NH2(CH2)2NH2)2}2{V18O42(H2O)}]$\\cdot x$H2O ( = 12) (I) consisting of [V18O42]12- clusters. These clusters, with all the vanadium ions in the +4 state, are connected together through Zn(NH2(CH2)2NH2)2 linkers forming a two-dimensional structure. The layers are also separated by distorted trigonal bipyramidal [Zn2(NH2(CH2)2NH2)5] complexes. The structure, thus, presents a dual role for the Zn-ethylenediamine complex. The magnetic susceptibility studies indicate that the interactions between the V centres in I are predominantly antiferromagnetic in nature and the compound shows highly frustrated behaviour. The magnetic properties are compared to the theoretical calculations based on the Heisenberg model, in addition to correlating to the structure. Crystal data for the complexes are presented.

  13. Production of secondary metabolite E2.2 from Phaleria macrocarpa endophytic fungus

    Beatrix Trikurnia Gasong; Raymond Rubianto Tjandrawinata


    Objective: To isolate new endophytic fungus from Phaleria macrocarpa (P. macrocarpa) that is able to produce E2.2 compound. Methods: Endophytic fungi were isolated from P. macrocarpa. Morphological and molecular identification was done to determine the species of the endophytic fungus. High performance liquid chromatography was used to determine the ability of this fungus to produce E2.2 compound and to quantify the total yield of E2.2 from fungal fermen-tation. Fermentation process was optimized by observing suitable medium, pH and length of fermentation process. Phloroglucinol and gallic acid addition were examined to determine the effect of each compound on E2.2 production. Results: One endophytic fungus was successfully isolated from P. macrocarpa plant. Morphological and molecular identification showed that it was a Colletotrichum gloeo-sporioides which belonged to Glomerellaceae family. This fungus showed highest pro-duction of E2.2 when incubated in potato dextrose broth with initial pH value of the medium at 5, and was incubated for 15 days. Phloroglucinol was found to better enhance E2.2 production. Conclusions: Colletotrichum gloeosporioides found in P. macrocarpa plant is prom-ising as a potential alternative source of E2.2.

  14. Tris(2,2,2-trifluoroethyl) phosphite as an electrolyte additive for high-voltage lithium-ion batteries using lithium-rich layered oxide cathode

    Pires, Julie; Castets, Aurore; Timperman, Laure; Santos-Peña, Jesùs; Dumont, Erwan; Levasseur, Stéphane; Tessier, Cécile; Dedryvère, Rémi; Anouti, Mérièm


    In this paper, we report positive effect of Tris(2,2,2-trifluoroethyl) phosphite (TTFP) as additive during initial activation and cycling of Li-rich-NMC xLi2MnO3-(1 - x)LiMO2 (x >> 1; M = Ni, Co, Mn) cathode in EC/DMC + 1 M LiPF6 electrolyte. Firstly conductivity and viscosity of electrolyte with x wt.% TTFP; 0 wt.% NMC full cell is maintained after 50 cycles at C rate. Finally, XPS analysis of Li-rich -NMC electrodes show presence of TTFP on the surface during cycling and confirm the presence of Mn3+ at the end of discharge. The convergence of all characterizations indicates that TTFP should act as a catalyst to several surface reactions which are beneficial to long cycling cell performances.


    陈群; 刘长春



  16. Hydrothermal Synthesis, Crystal Structure and Electrochemical Properties of the Complex Cu(o-Methylbenzoic acid)2(2,2'-bipy)·(H2O)

    HE Xiao-Mei; LI Chang-Hong; YANG Ying-Qun; LI Wei


    The title complex (C26H24CuN2O5, Mr = 508.01) has been synthesized by o-methylbenzoic acid, 2,2'-bipyridine (bipy) and copper perchlorate in the mixed solvent of water and methanol. It crystallizes in orthorhombic, space group P212121 with a = 0.70814(10), b = 1.6953(3),c = 1.9539(3) nm, V= 2.3457(6) nm3, Dc= 1.439 g/cm3, Z= 4,μ = 0.971 mm-1, F(000) = 1052, R= 0.0432 and wR = 0.0860. The structural determination shows that the copper atom is coordinated by three oxygen atoms from two o-methylbenzoic acids and one water molecule together with two nitrogen atoms from 2,2'-bipyridine, giving a distorted square-pyramidal coordination geometry.The cyclic voltammetric behavior of the complex is also discussed.

  17. Crystal structures of nitrato-4-bromo-2-[(2-hydroxyethylimino)methyl]phenolatoimidazolecopper and nitrato-4-chloro-2-[(2-Hydroxyethylimino)methyl]phenolatoimidazolecopper

    Chumakov, Yu. M. [Academy of Sciences of Moldova, Institute of Applied Physics (Moldova, Republic of); Tsapkov, V. I., E-mail: [Moldova State University (Moldova, Republic of); Antosyak, B. Ya. [Academy of Sciences of Moldova, Institute of Applied Physics (Moldova, Republic of); Popovschi, L. G. [Moldova State University (Moldova, Republic of); Bocelli, G. [Institute of Materials for Electronics and Magnetism (Italy); Guly, A. P. [Academy of Sciences of Moldova, Institute of Applied Physics (Moldova, Republic of); Palomares-Sanchez, S. A. [Autonomous University of San Luis Potosi (Mexico)


    Nitrato-4-bromo-2-[(2-hydroxyethylimino)methyl]phenolatoimidazolecopper and nitrato-4-chloro-2-[(2-hydroxyethylimino)methyl]phenolatoimidazolecopper were synthesized and studied by X-ray diffraction. The crystals are isostructural. The coordination polyhedron of the copper atom can be described as a distorted square pyramid whose basal plane is formed by the phenolic and alcoholic oxygen atoms and the nitrogen atom of the monodeprotonated tridentate azomethine molecule and the imidazole nitrogen atom. The apex of the copper polyhedron is occupied by the oxygen atom of the nitrato group. The complexes are linked together by hydrogen bonds with the participation of the nitrato groups to form a three-dimensional framework.

  18. Ionic liquids as unique solvents in one-pot synthesis of 4-(n,2,2,2-tetranitroethylamino)-3-R-furazans.

    Sheremetev, Aleksei B; Aleksandrova, Nataly S; Palysaeva, Nadezhda V; Struchkova, Marina I; Tartakovsky, Vladimir A; Suponitsky, Kyrill Yu


    An efficient two-step one-pot protocol for the synthesis of N-nitrated trinitroethylamino furazans in an ionic liquid has been developed involving the condensation of aminofurazans with trinitroethanol and the N-nitration of an intermediate Mannich base. Trinitroethylnitramino derivatives have been synthesized and characterized by multinuclear NMR spectroscopy and X-ray crystallography. A role of the N,2,2,2-tetranitroethylamino group for stabilization of the high-density crystal-packing motif is described. The performance calculations gave detonation pressures and velocities for the furazan derivatives in a range of about 31-36 GPa and 8330-8745 ms(-1), respectively, which makes them competitive energetic materials. Furthermore, due to the positive oxygen balance, the compounds could be potential oxidizers for energetic formulations.

  19. Structural phase transitions and dielectric transitions in a 1,4-diazabicyclo[2.2.2]octane (dabco) based organic crystal

    Han, Xiang-Bin; Hu, Pan; Shi, Chao; Zhang, Wen


    1,4-Diazabicyclo[2.2.2]octane (dabco) based organic crystal [(Hdabco)(H2O)](PF6) (1) was synthesized and characterized. Its structure is featured by wavy-like one-dimensional supramolecular hydrogen bond chains built from the [(Hdabco)(H2O)] units from end to end. Compound 1 undergoes two reversible phase transitions at 226/268 K and 178/181 K, respectively. The disorder-order transition of water molecule in the hydrogen bond chain induces the phase transition at 226 K while the twisting of the [Hdabco]+ cation and displacements of the PF6- anion and H2O molecules trigger the phase transition at 178 K. Dielectric transitions are thus triggered in the crystal.

  20. The Oxidation of 2-(2-Methoxyethoxyethanol and 2-(2-Ethoxyethoxyethanol by Ditelluratocuprate(III: A Kinetic and Mechanistic Study

    Jin-huan Shan


    Full Text Available The oxidation of 2-(2-methoxyethoxyethanol (MEE and 2-(2-ethoxyethoxyethanol (EEE by ditelluratocuprate(III (DTC had been studied spectrophotometrically in alkaline medium. The reaction between and showed first-order dependence in DTC and fractional order in MEE and EEE. The rate constant of the pseudo-first-order reaction decreased with an increase of [TeO4  2−], whereas adding [OH−] enhanced the constant. In addition, the reaction had a negative salt effect. The rate of EEE was higher than that of MEE. A suitable assumption involving preequilibriums before the rate-controlling step and a free radical mechanism was proposed, based on the kinetic data. Activation parameters and the rate constant of the rate-determining step were calculated.

  1. An investigation into the hepatic cytochrome P-450 catalysed metabolism of the anaesthetic fluroxene (2,2,2-trifluoroethyl vinyl ether).

    Marsh, J A; Ivanetich, K M; Bradshaw, J J; Harrison, G G; Webber, B L; Kaminsky, L S


    The role of the different cytochromes P-450 in the metabolism of the anaesthetic agent fluroxene, and the mechanism of production of toxic effects seen after pre-treatment of the animals with pehnobarbital prior to anaesthesia, have been investigated. Male rats were anaesthetized with fluroxene, or with 2,2,2-trifluroethyl ethyl ether, or with ethyl vinyl ether in an attempt to ascertain the in vivo toxic effects of the three anaesthetic agents. The resultant hepatic histology is reported. A study of the binding and metabolism of fluroxene by isolated rat hepatic microsomes was also made. We conclude that it is elevated levels of cytochrome P-450 which potentiate the toxicity of fluroxene anaesthesia in phenobarbital treated animals and that cytochrome P-448 does not bind or metabolize fluroxene. The potential toxicity of the fluroxene molecule is considered to reside in the trifluoroethyl moiety, while the vinyl group of fluroxene appears to play a role in the observed liver damage.

  2. Evaluation of di(2,2,2-trifluoroethyl) sulfite as a film-forming additive on the MCMB anode of lithium-ion batteries

    Zheng, Xiangzhen; Wang, Wenguo; Huang, Tao; Fang, Guihuang; Pan, Ying; Wu, Maoxiang


    This study demonstrates a sulfur-based compound, di(2,2,2-trifluoroethyl) sulfite (DTFES), as a new solid electrolyte interphase (SEI) forming additive on mesocarbon microbeads (MCMB). When placed in the electrolyte, it can dramatically enhance the performance of lithium-ion batteries (LIBs). The capacity loss was significantly decreased from 17.4% to 6.3% after 100 charge-discharge cycles due to the addition of DTFES. Differential capacity (dQ/dV) versus voltage (V) analysis showed that DTFES was decomposed in advance versus to electrolyte solvents. The effects of DTFES were characterized by charge-discharge testing, electrochemical impedance spectroscopy (EIS), Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM). These results indicate that the SEI film formed on MCMB by DTFES plays an important role in LIBs performance. Their subsequent reaction pathways are proposed in the paper.

  3. Induced Representations of the Two Parametric Quantum Deformation $U_{pq}[gl(2/2)]$

    Ky, N A


    The two-parametric quantum superalgebra $U_{p,q}[gl(2/2)]$ and its induced representations are considered. A method for constructing all finite-dimensional irreducible representations of this quantum superalgebra is also described in detail. It turns out that finite-dimensional representations of the two-parametric $U_{p,q}[gl(2/2)]$, even at generic deformation parameters, are not simply trivial deformations from those of the classical superalgebra $gl(2/2)$, unlike the one-parametric cases.

  4. Synthesis of Novel Chiral Biphenylamine Ligand 6,6′- Dimethoxy-2,2′- diaminobiphenyl

    CHEN,Yi-Xin (陈亿新); LI,Yue-Ming(李月明); LAM,Kim-Hung(林剑虹); CHAN,Albers S.C. (陈新滋)


    A new chiral ligand 6,6′-dimethoxy-2,2′-diaminobiphenyl was successfully prepared from 3-nitrophenol via iodination, Ulmann coupling, and reduction. The resolving reagent (2R,3R)- or (2S,3S)-2,3-di(phenylaminocarbonyl)tartaric acid was prepared from commercially available tartaric acid in large scale and was used to resolve the racemic 6,6′- dimethoxy-2,2′-diaminobiphenyl. The chiral 6,6′- dimethoxy-2,2′-diaminobiphenyl obtained was proved to be enantiomerically pure.

  5. Synthesis and characterization of fluorodinitroamine, FN(NO2)2.

    Christe, Karl O; Wilson, William W; Bélanger-Chabot, Guillaume; Haiges, Ralf; Boatz, Jerry A; Rahm, Martin; Prakash, G K Surya; Saal, Thomas; Hopfinger, Mathias


    NF3 and N(NO2)3 are known compounds, whereas the mixed fluoronitroamines, FN(NO2)2 and F2NNO2, have been unknown thus far. One of these, FN(NO2)2, has now been prepared and characterized by multinuclear NMR and Raman spectroscopy. FN(NO2)2 is the first known example of an inorganic fluoronitroamine. It is a thermally unstable, highly energetic material formed by the fluorination of the dinitramide anion using NF4(+) salts as the preferred fluorinating agent.

  6. 2-(2-Phenylethylchromone Derivatives of Agarwood Originating from Gyrinops salicifolia

    Hang Shao


    Full Text Available Three new2-(2-phenylethylchromone derivatives (1–3 and a new2-(2-phenylethenylchromone derivative (4, together with two known 2-(2-phenylethylchromone derivatives (5–6, were isolated from agarwood originating from Gyrinops salicifolia Ridl. The structures of compounds 1–4 were elucidated by comprehensive spectroscopic techniques (UV, IR, 1D and 2D-NMR and MS analysis, as well as by comparison with the literature. Compounds 1, 2, and 5 showed moderate cytotoxicity against human tumor K562, BEL-7402, and SGC-7901 cell lines with IC50 values of 5.76 to 20.1 µM.

  7. Growth of 2,2-Biimidazole-Based Nanorods on Mica Substrate

    Mukhles Sowwan; Mohammad Abul Haj; Maryam Faroun; Zafer Hawash; Jamal Ghabboun; Alaa Rida; Abeer Karmi; Wadie Sultan; Husseini, Ghaleb A.


    The synthesis of a one-dimensional single-stranded helix using the crystallization of silver (I) nitrate and 2,2-biimidazole has promising potential for use in the area of nanotechnology mainly because of its unique electrical properties and its structural similarity to naturally occurring nucleic acids. In this study, we report a new method for the deposition and growth of 2,2-biimidazole-based nanorods on mica substrates by employing a complex solution of silver nitrate (I) and 2,2-biimid...

  8. The exponential map for the unitary group SU(2,2)

    Barut, A O; Laufer, A J


    In this article we extend our previous results for the orthogonal group, SO(2,4), to its homomorphic group SU(2,2). Here we present a closed, finite formula for the exponential of a 4\\times 4 traceless matrix, which can be viewed as the generator (Lie algebra elements) of the SL(4,C) group. We apply this result to the SU(2,2) group, which Lie algebra can be represented by the Dirac matrices, and discuss how the exponential map for SU(2,2) can be written by means of the Dirac matrices.

  9. Liquid mixtures involving hydrogenated and fluorinated chains: (p, ρ, T, x) surface of (ethanol + 2,2,2-trifluoroethanol), experimental and simulation.

    Duarte, Pedro; Silva, Marcelo; Rodrigues, Djêide; Morgado, Pedro; Martins, Luís F G; Filipe, Eduardo J M


    The effect of mixing hydrogenated and fluorinated molecules that simultaneously interact through strong hydrogen bonding was investigated: (ethanol + 2,2,2-trifluoroethanol) binary mixtures were studied both experimentally and by computer simulation. This mixture displays a very complex behavior when compared with mixtures of hydrogenated alcohols and mixtures of alkanes and perfluoroalkanes. The excess volumes are large and positive (unlike those of mixtures of hydrogenated alchools), while the excess enthalpies are large and negative (contrasting with those of mixtures of alkanes and perfluoroalkanes). In this work, the liquid density of the mixtures was measured as a function of composition, at several temperatures from 278.15 to 353.15 K and from atmospheric pressure up to 70 MPa. The corresponding excess molar volumes, compressibilities, and expansivities were calculated over the whole (p, ρ, T, x) surface. In order to obtain molecular level insight, the behavior of the mixture was also studied by molecular dynamics simulation, using the OPLS-AA force field. The combined analysis of the experimental and simulation results indicates that the peculiar phase behavior of this system stems from a balance between the weak dispersion forces between the hydrogenated and fluorinated groups and a preferential hydrogen bond between ethanol and 2,2,2-trifluoroethanol. Additionally, it was observed that a 25% reduction of the F-H dispersive interaction in the simulations brings agreement between the experimental and simulated excess enthalpy but produces no effect in the excess volumes. This reveals that the main reason causing the volume increase in these systems is not entirely related to the weak dispersive interactions, as it is usually assumed, and should thus be connected to the repulsive part of the intermolecular potential.

  10. 12,12′-[2,2′-Oxybis(ethane-2,1-diylbis(oxy]bis[(Rp-4-bromo[2.2]paracyclophane

    Bing Hong


    Full Text Available The title compound, C36H36Br2O3, was synthesized from (Rp-4-bromo-12-hydroxy[2.2]paracyclophane and oxydiethane-2,1-diyl bis(4-methylbenzenesulfonate. The crystal packing exhibits a short O...Br interaction [Br...O = 3.185 (3 Å] and a weak intermolecular C—H...O contact.

  11. Synthesis, Structures and Antimicrobial Activities of Two Cobalt(II) Complexes [Co(L1)2(OH2)2] and [Co(L2)2].

    Han, Yong-Jun; Wang, Li; Li, Qing-Bin; Xue, Ling-Wei


    A new cobalt(II) complex, [Co(L1)2(OH2)2] (1), was prepared by the reaction of 3-bromo-5-chlorosalicylaldehyde (HL1) with cobalt nitrate in methanol. Reaction of 1 with cyclopropylamine in methanol afforded the Schiff base cobalt(II) complex, [Co(L2)2] (2), where L2 is the deprotonated form of 2-bromo-4-chloro-6-(cyclopropyliminomethyl)phenol (HL2). The complexes have been characterized by elemental analyses, IR spectroscopy, and single-crystal X-ray diffraction. The L1 ligand coordinates to the Co atom through the phenolate O and carbonyl O atoms, while the L2 ligand coordinates to the Co atom through the phenolate O and imino N atoms. The Co atom in complex 1 adopts octahedral coordination and that in complex 2 adopts tetrahedral coordination. The effect of the free ligands and the cobalt complexes on the antimicrobial activities against Staphylococcus aureus, Escherichia coli, and Candida albicans was studied.

  12. Antibacterial Activity of 2- (2',4'- Dibromophenoxy) -4, 6 - dibromophenol from Dysidea granulose

    DivyaShridhar, M.P.; Mahajan, G.B.; Kamat, V.P.; Naik, C.G.; Parab, R.R.; Thakur, N.R.; Mishra, P.D.

    2 - (2',4'- Dibromophenoxy) - 4, 6 - dibromophenol isolated from the marine sponge Dysidea granulosa (Bergquist) collected off the coast of Lakshadweep islands, Indian Ocean, exhibited potent and broad spectrum in-vitro antibacterial activity...

  13. Inert Reassessment Document for 2-(2'-Hydroxy-5'-methylpheny)benzotriazole

    2-(2'-Hydroxy-5'-methylphenyl)benzotriazole commonly known as Drometrizole is most commonly used as an UV light absorber helping to stabilizeand protect plastics, polyesters, celluloses, acrylates, dyes, rubber, synthetic and natural fibers, waxes,

  14. Complete Genome Sequence of Classical Swine Fever Virus Genotype 2.2 Strain Bergen

    Fahnøe, Ulrik; Lohse, Louise; Becher, Paul


    The complete genome sequence of the genotype 2.2 classical swine fever virus strain Bergen has been determined; this strain was originally isolated from persistently infected domestic pigs in the Netherlands and is characterized to be of low virulence....

  15. Biodegradation of Chlorpyrifos by Pseudomonas Resinovarans Strain AST2.2 Isolated from Enriched Cultures.

    Anish Sharma*,


    Full Text Available A bacterial strain AST2.2 with chlorpyrifos degrading ability was isolated by enrichment technique from apple orchard soil with previous history of chlorpyrifos use. Based on the morphological, biochemical tests and 16S rRNA sequence analysis, AST2.2 strain was identified as Pseudomonas resinovarans. The strain AST2.2 utilized chlorpyrifos as the sole source of carbon and energy. This strain exhibited growth upto 400mg/l concentration of chlorpyrifos and exhibited high extracellular organophosphorus hydrolase (OPH activity. Gas chromatography-flame ionization detector (GC-FID studies revealed that Pseudomonas resinovarans AST2.2 degraded 43.90 % of chlorpyrifos (400 mg/l within 96 hrs. Intermediates of chlorpyrifos degradation were identified using GC-MS. This strain have potential to degrade chlorpyrifos and thus can be used for bioremediation and ecological restoration of sites contaminated with chlorpyrifos.

  16. A role for E2-2 at the DN3 stage of early thymopoiesis

    Wikström, Ingela; Forssell, Johan; Penha-Goncalves, Mario N;


    proteins, Id2 displayed a prominent expression exclusively in DN1, whereas Id3 showed some expression in DN1, followed by a down regulation and then a prominent induction, peaking in the DP stage. E2-2 was expressed during the DN stages, as well as in the DP stage, suggesting that E2-2 operates in concert...... with the other E-proteins during early thymocyte development. We found that E2-2 null thymocytes displayed a partial block at the DN3 stage of development, as well as a reduced expression of pre-T alpha, known to be regulated also by E2A and HEB. The fact that E2-2 deficient thymocytes develop without gross...

  17. Low Dimensional Cohomology of Hom-Lie Algebras and q-deformed W (2, 2) Algebra

    La Mei YUAN; Hong YOU


    This paper aims to study low dimensional cohomology of Hom-Lie algebras and the q-deformed W (2, 2) algebra. We show that the q-deformed W (2, 2) algebra is a Hom-Lie algebra. Also, we establish a one-to-one correspondence between the equivalence classes of one-dimensional central extensions of a Hom-Lie algebra and its second cohomology group, leading us to determine the sec-ond cohomology group of the q-deformed W (2, 2) algebra. In addition, we generalize some results of derivations of finitely generated Lie algebras with values in graded modules to Hom-Lie algebras. As application, we compute all α k-derivations and in particular the first cohomology group of the q-deformed W (2, 2) algebra.

  18. Structural Deformation of CO2+2 in Intense Femtosecond Laser Fields

    ZHANG Sheng; XIA Yuan-Qin; WANG Yu-Quan; LU Zhen-Zhong; CHEN De-Ying


    The angular distributions of CO+ from the dissociation of CO2+2 and CO+2 in intense femtosecond laser fields (45 fs,about 5×1015 W/cm2) are studied at a laser wavelength of 800 nm based on the time-of-flight mass spectra of CO+ fragment ions.The experimental results show that structural deformation occurs in the charge state of CO2+2 and the CO+2 maintains linear geometrical structure.

  19. Sturdy Frame of Type (2,2) Algebras With Application to Semigroup Structure of Semirings


    @@ We first introduce the concept of frames.Definition 1 We call a type (2,2) algebra (B; +, ) a frame if B is endowed with an upper semilattice order "≤" satisfying the following frame condition: for any a, b ∈ B, a + b ≤ a b and ab ≤ a b, where a b = L.u.b.{a, b}.Similar to the sturdy semilattice of semigroups, we give the following definition of sturdy frame of type (2,2) algebras.

  20. 2-(2-phenylethyl)chromone derivatives from Chinese agarwood induced by artificial holing.

    Li, Wei; Cai, Cai-Hong; Dong, Wen-Hua; Guo, Zhi-Kai; Wang, Hao; Mei, Wen-Li; Dai, Hao-Fu


    Three new 2-(2-phenylethyl)chromone derivatives (1-3), together with thirteen known ones (4-16), were isolated from the EtOAc extract of Chinese agarwood induced by artificial holing, originating from Aquilaria sinensis (Lour.) Gilg (Thymelaeaceae). The chemical structures of the new compounds were identified by spectroscopic techniques (UV, IR, MS, 1D and 2D NMR). Compounds 1, 6, 15 and 16 exhibited inhibitory effects on Staphylococcus aureus, and compounds 15 and 16 showed inhibitory effects on Ralstonia solanacearum. Compounds 1-3, 7, 9, 11, 12, 15 and 16 exhibited acetylcholinesterase inhibitory activity. A possible biogenetic pathway of compounds 1-16 was proposed to show the relationships between diepoxy-tetrahydro-2-(2-phenylethyl)chromones, epoxy-tetrahydro-2-(2-phenylethyl) chromones, tetrahydro-2-(2-phenylethyl)chromones, and 2-(2-phenylethyl)chromones of the flidersia type, the four main types of 2-(2-phenylethyl)chromones found in agarwood, on the basis of their appearances in different stage of agarwood formation. Copyright © 2014 Elsevier B.V. All rights reserved.

  1. Identification of Serratia marcescens SE1 and determination of its Herbicide 2,2-dichloropropionate (2,2-DCP Degradation Potential

    Abel, E.


    Full Text Available Aims: The goal of the study is to isolate species of bacteria that capable of utilizing 2,2-dichloropropionic acid (2,2-DCP as sole carbon source from soil sample collected from surrounding lake water located in Universiti Teknologi Malaysia, Skudai, Johor. Methodology and Results: Genomic DNA from bacterium SE1 was extracted and PCR amplification was carried out using universal primers, Fd1 (5’ - AGA GTT TGA TCC TGGCTC AG - 3’ and rP1 (5’- ACG GTC ATA CCT TGT TAC GAC TT - 3’ before sending for sequencing. The 16S rDNA nucleotide sequences were compared with Basic Local Alignment Search Tool nucleotide (BLASTn and further analyzed using phylogenetic tree of Neighbour-Joining method (MEGA 5. Phylogenetic analysis indicated that SE1 strain clearly shared 97% homology to the genus of Serratia marcescens and therefore designated as Serratia marcescens sp. SE1. SE1 exhibited the ability to utilize 2,2-DCP as sole carbon source at 20 mM concentration with cell doubling time of 5 h and maximum chloride ion release of 38 μmolCl-/mL. This result suggests that the dehalogenase enzyme present in the bacteria has high affinity towards the substrate. Based on morphological and partial biochemical characteristics, strain SE1 was a non-motile Gram negative bacterium with red colonies, that gave a catalase positive reaction. Conclusion, significance and impact of study: A better understanding of dehalogenases enzyme produce by this S. marcescens sp. SE1 in general will be useful to be used as bioremediation tools for environmental management. This is the first reported case that Serratia sp. has the ability to degrade halogenated compound.

  2. Synthesis, spectroscopic, crystal structure, biological activities and theoretical studies of 2-[(2E)-2-(2-chloro-6-fluorobenzylidene)hydrazinyl]pyridine

    Dilek Özçelik, Nefise; Tunç, Tuncay; Çatak Çelik, Raziye; Erzengin, Mahmut; Özışık, Hacı


    We report in this paper the synthesis, spectroscopic, crystal structure, biological activities and theoretical results of the title compound. The crystal structure was defined by the X-ray diffraction (XRD) method. In addition, this newly synthesized hydrazone derivative was also subjected to its possible antioxidant activity with free radical scavenging ability of 2,2-diphenyl-1-picrylhydrazyl (DPPH) radicals using butylated hydroxytoluene (BHT) as standard antioxidant. The structural calculations were performed by the density functional theory using the B3LYP method with 6-311++G(2d,2p) basis set. The calculated values were compared with experimental results.

  3. Novel iridium(III) complexes based on 2-(2,2’-bithien-5-yl)-quinoline. Synthesis, photophysical, photochemical and DFT studies

    Szafraniec-Gorol, Grażyna, E-mail: [Institute of Chemistry, Faculty of Mathematics, Physics and Chemistry, University of Silesia, Szkolna 9, 40-007 Katowice (Poland); Słodek, Aneta; Filapek, Michał [Institute of Chemistry, Faculty of Mathematics, Physics and Chemistry, University of Silesia, Szkolna 9, 40-007 Katowice (Poland); Boharewicz, Bartosz; Iwan, Agnieszka [Electrotechnical Institute, Division of Electrotechnology and Materials Science, M. Sklodowskiej-Curie 55/61, 50-369 Wroclaw (Poland); Jaworska, Maria; Żur, Lidia; Sołtys, Marta; Pisarska, Joanna; Grudzka-Flak, Iwona [Institute of Chemistry, Faculty of Mathematics, Physics and Chemistry, University of Silesia, Szkolna 9, 40-007 Katowice (Poland); Czajkowska, Sylwia [Centre of Polymer and Carbon Materials, Polish Academy of Sciences, M. Curie-Sklodowskiej 34, 41-819 Zabrze (Poland); Sojka, Maciej; Danikiewicz, Witold [Institute of Organic Chemistry, Polish Academy of Science, Kasprzaka 44/52, 01-224 Warsaw (Poland); Krompiec, Stanisław [Institute of Chemistry, Faculty of Mathematics, Physics and Chemistry, University of Silesia, Szkolna 9, 40-007 Katowice (Poland)


    Four novel cyclometalated iridium(III) complexes: [Ir(q-bt-Ph){sub 2}(phen)]PF{sub 6}, [Ir(q-bt-Ph){sub 2}(acac)], [Ir(q-bt-Me){sub 2}(bpy)]PF{sub 6} and [Ir(q-bt-Me){sub 2}(acac)] (where q-bt-Ph, q-bt-Me correspond to 2-(2,2’-bithien-5-yl)-4-phenylquinoline and 2-(2,2’-bithien-5-yl)-4-methylquinoline), are reported. The complexes were characterized by NMR, FTIR and HRMS. The optical, electrochemical properties and thermal stability of novel iridium(III) complexes were thoroughly investigated. The complexes emit a light in the narrow range of 693–707 nm. The optical study showed that replacement of fragment in the main quinoline ligand did not affect wavelength of the emitted light. On the other hand, the modification of the ancillary ligand and substituent in the quinoline ring caused the increase of the photoluminescence quantum yields. Electrochemical experiments demonstrate that the oxidation process for complexes [Ir(q-bt-Ph){sub 2}(phen)]PF{sub 6} and [Ir(q-bt-Ph){sub 2}(acac)] was reversible (or quasi-reversible) and well detectable whereas for complexes with quinoline substituted by methyl group was irreversible, even at low temperature (−70 °C). The electrochemical and photophysical studies have been well confirmed by density functional theory (DFT) calculations. In addition, bulk heterojunction polymer solar cells based on complexes [Ir(q-bt-Ph){sub 2}(phen)]PF{sub 6} and [Ir(q-bt-Ph){sub 2}(acac)] were fabricated. Only the solar cell incorporating [Ir(q-bt-Ph){sub 2}(acac)] exhibited a photovoltaic effect. The architecture of the cell was ITO/PEDOT:PSS/P3HT:PCBM:[Ir(q-bt-Ph){sub 2}(acac)]/Al. A power conversion efficiency of 0.25% was measured under 1 sun illumination using an AM 1.5G filter to simulate the solar spectrum. - Graphical abstract: Display Omitted - Highlights: • Iridium(III) complexes bearing 2-bithienylquinolines as main ligands were examined. • Optical and electrochemical measurements were compared with DFT calculations.

  4. Synthesis of 2,2'-Biflavanones from Flavone via Electroreduction and Photolysis

    Chen Arh-Hwang; Cheng Chieh-Yuan; Kuo Wei-Bao; Chen Chia-Wen


    Biflavonoids, widely distributed in natural plants, had strong biological activities including spasmolysis, peripheral vasodilatation, antibradykinin activity and antispasmogenic action against prostaglandin PGE1, inhibition of cyclic GMP and cyclic AMP phosphodiesterase and inhibition of hepatoma cells. Recently, some bifiavonoids were demonstrated to enhance suppersion of lymphocyte proliferation, inhibition of phospholipaseCrl, anti-inflammatory activity, anti-HIV activity, anticomplementatory activity, antiviral activity and chemoprevention of hepatotoxicity.Several synthetic methods including Ullmann coupling, Baker-Venkataraman rearrangement and cyclization, cyclization from bichalcone, oxidative coupling, reductive coupling, Pd-cathode reduction and photoinduced electron transfer reaction were used for preparations of some bifiavonoids. In this paper, we report synthesis of 2,2'-biflavanones from flavone via electrolytic reductive coupling and photolysis.In the electrochemical reduction, flavone was reduced to give two hydrodimers of rac-2,2'-biflavanone and meso-2,2'-biflavanone and one reductive product of flavanone. The yields were dependent on the nature of electrodes, the kinds of supporting electrolytes and the reaction temperature. It was found to afford higher yields of rac-2,2'-biflavanone and meso-2,2'-biflavanone( 32.4% and 24.8%, 35.8% and 13.4%, respectively,) in the reaction conditions of Pb(-)/C(+)-H2SO4-7F/mol and C(-)/C(+)-H2SOn-5F/mol.In the photolysis with the electron-donating amines including triethylamine or 2-(N,N-dimethylamino)ethanol in acetonitrile, benzene or methylene dichloride, flavone also afford two hydrodimers of rac-2,2'-biflavanone and meso-2,2'-biflavanone and one reductive product of flavanone. Their yields were dependent on the molar ratios of substrate to amine, the kinds of amines,the solvents used and the irradiation sources. Higher yields were afforded rac-2,2'-biflavanone,meso-2,2'-biflavanone and flavanone(30

  5. Effect of secondary structure on the interactions of peptide T4 LYS (11-36) in mixtures of aqueous sodium chloride and 2,2,2,-Trifluoroethanol

    Anderson, Camille O.; Spiegelberg, Susanne; Prausnitz, John M.; Blanch, Harvey W.


    The potential of mean force for protein-protein interactions is key to the development of a statistical-mechanical model for salt-induced protein precipitation and crystallization, and for understanding certain disease states, including cataract formation and {beta}-amyloid pathology in Alzheimer's disease. Fluorescence anisotropy provides a method for quantitative characterization of intermolecular interactions due to reversible association. Monomer-dimer equilibria for the peptide T4 LYS(11-36) were studied by fluorescence anisotropy. This peptide, derived from the {beta}-sheet region of the T4 lysozyme molecule, has the potential to form amyloid fibrils. 2,2,2-trifluoroethanol (TFE) induces a change in peptide secondary structure, and was used in aqueous solutions at concentrations from 0 to 50% (v/v) at 25 and 37 C to examine the role of peptide conformation on peptide-peptide interactions. The association constant for dimerization increased with rising TFE concentration and with falling temperature. The peptide-peptide potential of mean force was computed from these association constants. Circular-dichroism measurements showed that the secondary structure of the peptide plays an important role in these strong attractive interactions due to intermolecular hydrogen-bond formation and hydrophobic interactions.

  6. Quantitative Analysis of Homogeneous Electrocatalytic Reactions at IDA Electrodes: The Example of [Ni(PPh2NBn2)2]2+

    Liu, Fei; Parkinson, B. A.; Divan, Ralu; Roberts, John; Liang, Yanping


    Interdigitated array (IDA) electrodes have been applied to study the EC’ (electron transfer reaction followed by a catalytic reaction) reactions and a new method of quantitative analysis of IDA results was developed. In this new method, currents on IDA generator and collector electrodes for an EC’ mechanism are derived from the number of redox cycles and the contribution of non-catalytic current. And the fractions of bipotential recycling species and catalytic-active species are calculated, which helps understanding the catalytic reaction mechanism. The homogeneous hydrogen evolution reaction catalyzed by [Ni(PPh2NBn2)2]2+ (where PPh2NBn2 is 1,5-dibenzyl-3,7-diphenyl-1,5-diaza-3,7-diphosphacyclooctane) electrocatalyst was examined and analyzed with IDA electrodes. Besides, the existence of reaction intermediates in the catalytic cycle is inferred from the electrochemical behavior of a glassy carbon disk electrodes and carbon IDA electrodes. This quantitative analysis of IDA electrode cyclic voltammetry currents can be used as a simple and straightforward method for determining reaction mechanism in other catalytic systems as well.

  7. A Two-dimensional Lanthanide Coordination Framework with a New Amide-type Tripodal Ligand,2,2',2"-Nitrilotris{[(2'-benzylaminoformyl)phenoxy]ethyl}amine

    FAN,Jun(范军); ZHANG,Wei-Guang(章伟光); TAN,Min-Yu(谭民裕); TANG,yu(唐瑜); LIU,Wei-Sheng(刘伟生); TANG,Ning(唐宁); YU,Kai-Bei(郁开北)


    The La(III) complex with a new amide-type tripodal ligand, 2,2',2"-nitrilotris{[(2'-benzylaminoformyl)-phenoxy]ethyl}amine (L), was synthesized and characterized by X-ray crystallographic analysis. Crystal data:C48H55.50LaN7O18.75, Mr=1169.40, monoclinic, space group, P21/n, a=1.0644(3) nm, b=2.3889(5) nm, c=2.1917(5) nm, β=90.65°, V=5.573(2) nm3, Z= 1, De= 1.394 g·cm-3, R1=0.0487, wR [1>2σ(I)]=0.1266. The results reveal that each La(III) ion binds to 9 oxygen atoms, three of which belong to carbonyl groups from three tripodal ligands and six to three bidentate nitrate groups and a two-dimensional sheet of 4.82 networks is assembled by metal-ligand coordination interaction. L, a heptadentate compound, merely acts as a tridentate bridging spacer due to its steric hindrance and links the La(III) ions as three-connected nodes.

  8. Crystal structures and fluorescence properties of lanthanide complexes prepared with 2,2'-biphenyldicarboxylic acid and 2,2':6',2”-terpyridine

    XIE Hongzhen; LU Guanzhong


    Five lanthanide complexes of Ln2(dpdc)2(tpy)2(NO3)2(H2O)2 [Ln=La (1),Ce (2),Pr (3),Sm (4),Gd (5),H2dpdc=2,2'-biphenyldicarboxylic acid and tpy=2,2':6',2''-terpyridine] were prepared at room temperature and characterized by X-ray diffiaction,FT-IR and thermo-gravimetric analysis.The results showed that complexes 1-5 were isostructural and consisted of dinuclear units [Ln2(dpdc)2(tpy)2(NO3)(H2O)2] bridged by two dpdc2-ligands.The dinuclear units with strong intramolecular hydrogen bonds were assembled into 2D supramolecular layers by the weak π…π staking interactions between pyridine rings of tpy.The TG analysis showed that the complexes 1-5 behaved higher thermal stability with no mass loss at < 320 ℃.The lanthanide contraction effect and the solid state luminescence properties of complexes 1-5 were also investigated.The luminescence emission spectra of complexes 1-5 exhibited ligands emission bands and complex 3 and 4 had no typical emission in the visible region.

  9. Antimicrobial and anticoagulant activities of N-chlorotaurine, N,N-dichloro-2,2-dimethyltaurine, and N-monochloro-2,2-dimethyltaurine in human blood.

    Martini, C; Hammerer-Lercher, A; Zuck, M; Jekle, A; Debabov, D; Anderson, M; Nagl, M


    The aim of this study was to determine the potential application of N-chlorotaurine (NCT), N,N-dichloro-2,2-dimethyltaurine (NVC-422), and N-monochloro-2,2-dimethyltaurine (NVC-612) as catheter lock solutions for the prevention of catheter blockage and catheter-related bloodstream infections by testing their anticoagulant and broad-spectrum antimicrobial activities in human blood. NCT, NVC-422, NVC-612, and control compounds were serially diluted in fresh human blood to evaluate the effects on prothrombin time, activated partial thromboplastin time, thrombin time, fibrinogen, and direct thrombin inhibition. Quantitative killing assays against pathogens, including methicillin-resistant Staphylococcus aureus, Escherichia coli, and Candida albicans, were performed in the presence of heparin and human blood. NCT and NVC-612 (1.38 mM each) and 1.02 mM NVC-422 prolonged prothrombin time (Quick value, 17 to 30%), activated partial thromboplastin time 3- to 4-fold to 76 to 125 s, and thrombin time 2- to 4-fold to 34 to 68 s. Fibrinogen decreased from 258 to 283 mg/dl (range of controls) to NVC-422 or NVC-612. Heparin did not influence the bactericidal activity of NCT. The microbicidal activities of NCT, NVC-422, and NVC-612 were maintained in diluted human blood. NCT, NVC-612, and NVC-422 have broad-spectrum antimicrobial activity in blood and anticoagulant activity targeting both intrinsic and extrinsic pathways of the coagulation system. These properties support their application as catheter lock solutions.

  10. Skeletal Rearrangement of Substituted Benzaldoxime 3- (2,2-Dichlorovinyl)-2,2-dimethyl Cycle-propane Carboxylates under EI-MS

    XIA Yan; HE Shui-ji; CHEN Qi-fa; ZUO Yu-min


    @@ Introduction Substituted benzaldoxime 3-( 2, 2-dichlorovinyl )-2,2-dimethyl cyclopropanecarboxylates,considered as pyrethroid analogs, show a good bioactivity such as fungicidal, herbicidal and plantgrowth regulating activities[1,2]. EI-MS spectra of those compounds show the rearrangement of their structures, which has prompted us to elucidate their behavior under EI conditions. All the compounds studied have M-165 and M-99 fragment ions in the EI-MS spectra, but there is no segment with the mass of 165 and 99 lost directly from the molecular ions. So we postulated the process of rearrangement, it involved the cleavage of the C2C3 bond in the substituted cyclopropyl accompanied by the migration of disubstitued methylene-amino moiety to C2 or C3 position and elimination of a conjugated group with the mass of 165 or 99 to afford the even electron ion, of which the important step is the cleavage of the N-O bond. Although the cleavage of the alkoxy bond in the pyrethroids[3-5] has been reported, there has been no rearrangement reported. In order to test our postulations, MIKES and EI-HR-MS were carried out to elucidate the fragmentation pathways. The substituents in the phenyl ring played important roles in the stabilization of the product ions. The focal point of our work was to investigate two pathways of the skeletal rearrangement and the effect of the substituents.

  11. Hydrothermal Synthesis and Electrochemical Properties of Complex Cu(CH3C6H4COOH)2(2,2'-bipy)·(H2O)

    LI Wei; LI Chang-Hong; YANG Ying-Qun; KUANG Dai-Zhi; XU Wei-Jian


    The title complex has been synthesized by 4-methylbenzoic acid and 2,2'-bipyridine (bipy) in the mixed solvent of water and methanol. It crystallizes in the triclinic system, space group (P1-) with a = 0.7047(3), b = 1.1217(5), c = 1.6718(7) nm, α = 103.826(7), β = 90.772(6), γ = 104.195(6)°, C26H25CuN2O5.50, Mr = 517.02, V = 1.2404(9) nm3, Dc = 1.384 g/cm3, Z = 2, F(000) = 536, μ(MoKα= 0.921 mm-1, R = 0.0782 and wR = 0.2172. Structural analysis shows that the copper atom is coordinated with three oxygen atoms from two 4-methylbenzoic acids and one water molecule together with two nitrogen atoms from 2,2'-bipyridine, giving a distorted square-pyramid coordination geometry. The cyclic voltametric behavior of the complex has also been described.

  12. Theoretical study on mechanism, kinetics, and thermochemistry of the gas phase reaction of 2,2,2-trifluoroethyl butyrate with OH radicals at 298 K

    Nand Kishor Gour; Bhupesh Kumar Mishra; Hari Ji Singh


    A theoretical investigation has been carried out on the mechanism, kinetics, and thermochemistry of gas-phase reaction of 2,2,2-trifluoroethyl butyrate (TFEB, CH3CH2CH2C(O)OCH2CF3) with OH radicals using a modern DFT functional. The involvement of pre- and post-reactive complexes was explored and the reaction profiles were modeled. Energetic calculations were performed using the M06-2X/6-31+G(d,p) method. The intrinsic reaction coordinate (IRC) calculation has been performed to confirm the smooth transition from the reactant to product through the respective transition state. It has been found that the dominant path of the H-atom abstraction takes place from the –CH2- position, which is attached with the methyl group at the one end of TFEB. Theoretically calculated rate constant at 298 K using canonical transition state theory (CTST) is found to be in reasonable agreement with the experimental data. Using group-balanced isodesmic procedure, the standard enthalpy of formation for TFEB is reported for the first time. The branching ratios of the different reaction channels are also determined. The atmospheric lifetime of TFEB is determined to be 6.8 days.

  13. Solvent effect on H-bond cooperativity factors in ternary complexes of methanol, octan-1-ol, 2,2,2-trifluoroethanol with some bases.

    Solomonov, Boris N; Varfolomeev, Mikhail A; Abaidullina, Dilyara I


    Cooperative hydrogen bonds in ternary complexes (ROH)(2)...B (ROH-alcohols; B-bases) formed in pure bases (B) and solutions in n-hexane, carbon tetrachloride, benzene and 1,2-dichloroethane were studied by FTIR spectroscopy. Based on the observations, the authors were able to propose an original method of evaluating solvent effects on cooperativity factors in the complexes. Frequencies of cooperative hydrogen bonds OH...B (nu(b)) were determined for ternary complexes of pyridine with aliphatic alcohols (methanol, octan-1-ol) and for 2,2,2-trifluoroethanol with three different bases (acetonitrile, diethyl ether, tetrahydrofuran). The solvent shifts of nu(b) were found to correlate with an empirical thermochemical parameter of the solvent, S(VW). The cooperativity factors were determined for the complexes (ROH)(2)...B in all studied media. It has been found that the cooperativity factors are almost independent of the solvent. In addition, a method was proposed of estimating the frequencies and cooperativity factors for ternary complexes (ROH)(2)...B in the gas phase. It has been found that in gas phase the cooperativity factors are practically the same as in condensed media.

  14. Stability of Ar(H2)2 to 358 GPa.

    Ji, Cheng; Goncharov, Alexander F; Shukla, Vivekanand; Jena, Naresh K; Popov, Dmitry; Li, Bing; Wang, Junyue; Meng, Yue; Prakapenka, Vitali B; Smith, Jesse S; Ahuja, Rajeev; Yang, Wenge; Mao, Ho-Kwang


    "Chemical precompression" through introducing impurity atoms into hydrogen has been proposed as a method to facilitate metallization of hydrogen under external pressure. Here we selected Ar(H2)2, a hydrogen-rich compound with molecular hydrogen, to explore the effect of "doping" on the intermolecular interaction of H2 molecules and metallization at ultrahigh pressure. Ar(H2)2 was studied experimentally by synchrotron X-ray diffraction to 265 GPa, by Raman and optical absorption spectroscopy to 358 GPa, and theoretically using the density-functional theory. Our measurements of the optical bandgap and the vibron frequency show that Ar(H2)2 retains 2-eV bandgap and H2 molecular units up to 358 GPa. This is attributed to reduced intermolecular interactions between H2 molecules in Ar(H2)2 compared with that in solid H2 A splitting of the molecular vibron mode above 216 GPa suggests an orientational ordering transition, which is not accompanied by a change in lattice symmetry. The experimental and theoretical equations of state of Ar(H2)2 provide direct insight into the structure and bonding of this hydrogen-rich system, suggesting a negative chemical pressure on H2 molecules brought about by doping of Ar.

  15. Cucumarioside A2-2 causes changes in the morphology and proliferative activity in mouse spleen.

    Pislyagin, E A; Manzhulo, I V; Dmitrenok, P S; Aminin, D L


    The immunomodulatory effect of triterpene glycoside cucumarioside A2-2 (CA2-2), isolated from the Far Eastern sea cucumber Cucumaria japonica, on the mouse spleen was investigated in comparison with lipopolysaccharide (LPS). It has been shown that the intraperitoneal (i.p.) glycoside administration did not influence on splenic weights, while the statistically significant increase in splenic weight was observed after LPS administration. Changes in the ratio of red to white pulp after CA2-2 or LPS administration were observed. The proportion of splenic white pulp after glycoside or LPS administration increased by up to 34% and 36%, respectively. A detailed study of the distribution of the РСNA (Proliferating Cell Nuclear Antigen) marker showed that the proliferative activity in the white pulp under CA2-2 and LPS influence increased 2.07 and 2.24 times, respectively. The localization of PCNA-positive nuclei in the white pulp region, as well as their dimensional characteristics, suggests that a large proportion of the proliferating cell population consisted of B cells. The mass spectrometry profiles of spleen peptide/protein homogenate were obtained using the MALDI-TOF-MS (Matrix -Assisted Laser Desorption/Ionization Time-Of-Flight Mass Spectrometry) approach. It was found that i.p. stimulation of animals with CA2-2 or LPS leads to marked changes in the intensity of revealed characteristic peaks of peptides/proteins after exposure to immunostimulants.

  16. Precisely Determining Ultralow level UO2(2+) in Natural Water with Plasmonic Nanowire Interstice Sensor.

    Gwak, Raekeun; Kim, Hongki; Yoo, Seung Min; Lee, Sang Yup; Lee, Gyoung-Ja; Lee, Min-Ku; Rhee, Chang-Kyu; Kang, Taejoon; Kim, Bongsoo


    Uranium is an essential raw material in nuclear energy generation; however, its use raises concerns about the possibility of severe damage to human health and the natural environment. In this work, we report an ultrasensitive uranyl ion (UO2(2+)) detection method in natural water that uses a plasmonic nanowire interstice (PNI) sensor combined with a DNAzyme-cleaved reaction. UO2(2+) induces the cleavage of DNAzymes into enzyme strands and released strands, which include Raman-active molecules. A PNI sensor can capture the released strands, providing strong surface-enhanced Raman scattering signal. The combination of a PNI sensor and a DNAzyme-cleaved reaction significantly improves the UO2(2+) detection performance, resulting in a detection limit of 1 pM and high selectivity. More importantly, the PNI sensor operates perfectly, even in UO2(2+)-contaminated natural water samples. This suggests the potential usefulness of a PNI sensor in practical UO2(2+)-sensing applications. We anticipate that diverse toxic metal ions can be detected by applying various ion-specific DNA-based ligands to PNI sensors.

  17. Antibacterial and Enzyme Inhibition Studies of N'-Substituted Benzylidene-2-(2, 4-Dimethylphenoxy Acetatohydrazides

    1S. Nadeem


    Full Text Available The molecules bearing azomethine group are known to possess biological activities. In the present work, the synthesis of N'-Substitutedbenzylidene-2-(2, 4-dimethylphenoxy acetatohydrazide (5a-d has been elaborated using 2,4-Dimethylphenol (1 as precursor. The molecule, 1, was converted to ethyl 2-(2,4-dimethylphenoxyacetate (2 on refluxing with ethyl 2-bromoacetate in ethanol in the presence of KOH. Ethyl ester, 2, was refluxed with hydrated hydrazine (80% in ethanol to yield 2-(2,4-dimethylphenoxy acetohydrazide (3. The target molecules, 5a-d, were synthesized by stirring 3 with phenyl/aryl carboxaldehyde (4a-d in methanol in the presence of glacial acetic acid. The synthesized molecules were characterized by spectral data and evaluated for antibacterial and anti-enzymatic activities.

  18. 2-(2-Phenylethyl)chromone Derivatives of Agarwood Originating from Gyrinops salicifolia.

    Shao, Hang; Mei, Wen-Li; Dong, Wen-Hua; Gai, Cui-Juan; Li, Wei; Zhu, Guo-Peng; Dai, Hao-Fu


    Three new2-(2-phenylethyl)chromone derivatives (1-3) and a new2-(2-phenylethenyl)chromone derivative (4), together with two known 2-(2-phenylethyl)chromone derivatives (5-6), were isolated from agarwood originating from Gyrinops salicifolia Ridl. The structures of compounds 1-4 were elucidated by comprehensive spectroscopic techniques (UV, IR, 1D and 2D-NMR) and MS analysis, as well as by comparison with the literature. Compounds 1, 2, and 5 showed moderate cytotoxicity against human tumor K562, BEL-7402, and SGC-7901 cell lines with IC50 values of 5.76 to 20.1 µM.

  19. Positron-Electron Annihilation Process in (2,2)-Difluoropropane Molecule

    Liu, Yang; Ma, Xiao-Guang; Zhu, Ying-Hao


    The positron-electron annihilation process in (2,2)-difluoropropane molecule and the corresponding gamma-ray spectra are studied by quantum chemistry method. The positrophilic electrons in (2,2)-difluoropropane molecule are found for the first time. The theoretical predictions show that the outermost 2s electrons of fluoride atoms play an important role in positron-electron annihilation process of (2,2)-difiuoropropane. In the present scheme, the correlation coefficient between the theoretical gamma-ray spectra and the experiments can be 99%. The present study gives an alternative annihilation model for positron-electron pair in larger molecules. Supported by the National Natural Science Foundation of China under Grant No. 11347011 and the Natural Science Foundation Project of Shandong Province under Grant No. ZR2011AM010 and 2014 Technology Innovation Fund of Ludong University under Grant Nos. 1d151007 and ld15l016

  20. The generalized Kähler geometry of N = (2, 2) WZW-models

    Sevrin, Alexander; Staessens, Wieland; Terryn, Dimitri


    N = (2 , 2), d = 2 supersymmetric non-linear σ-models provide a physical realization of Hitchin's and Gualtieri's generalized Kähler geometry. A large subclass of such models are comprised by WZW-models on even-dimensional reductive group manifolds. In the present paper we analyze the complex structures, type changing, the superfield content and the affine isometries compatible with the extra supersymmetry. The results are illustrated by an exhaustive discussion of the N = (2 , 2) WZW-models on S 3 × S 1 and S 3 × S 3 where various aspects of generalized Kähler and Calabi-Yau geometry are verified and clarified. The examples illustrate a slightly weaker definition for an N = (2 , 2) superconformal generalized Kähler geometry compared to that for a generalized Calabi-Yau geometry.

  1. High-resolution spectroscopy of the 2(2)Piuforbidden transitions of C2+.

    Tarsitano, Christopher G; Neese, Christopher F; Oka, Takeshi


    The electronic absorption spectrum of the (0,2), (1,3), and (6,9) bands of the B4Sigmau(-)-X4Sigmag- system of C2+ was obtained using the velocity modulation technique in conjunction with heterodyne detection. The rotationally resolved spectrum shows perturbations, which are attributed to the 2(2)Piu state. The mixing between the B4Sigmau- state and the 2(2)Piu state for nearly degenerate levels generated enough intensity borrowing to observe twenty 2(2)Piuforbidden transitions. The parameters of a model Hamiltonian were fit to the bands and their corresponding forbidden transitions. Line position measurements, line strength factors, and expectation values for the orbital angular momentum Lambda' for the forbidden transitions are reported. Molecular parameters from the global fit of each band, including their corresponding forbidden transitions, are reported.

  2. Thermoluminescence characteristics of Zn(BO2)2:Ce3+ under beta irradiation.

    Kucuk, Nil; Kucuk, Ilker; Yüksel, Mehmet; Topaksu, Mustafa


    In this study, the thermoluminescence (TL) characteristics of undoped and various Ce(3) (+)-doped Zn(BO2)2 powder samples excited by beta irradiation are reported for the first time. Zn(BO2)2:Ce(3+) powder samples were prepared by the nitric acid method (NAM) using the starting oxides [zinc oxide (ZnO), boric acid (H3BO3) and doped element oxide (CeO2)]. The formations of the obtained samples were confirmed by an X-ray diffraction study. Dose responses of Ce(3) (+)-doped Zn(BO2)2 samples were investigated after the beta irradiation in the dose range from 143 mGy to 60 Gy. All TL measurements were made on using an automated Risø TL/OSL DA-20 reader. TL emission was detected through a filter pack (Schott BG-39 and Corning 7-59) transmitting between 330 and 480 nm. TL glow curves were obtained using a constant heating rate of 5°C s(-1) from room temperature (RT) to 450°C in an N2 atmosphere. The dose response and minimum detectable dose (MDD) values of the samples were determined. The dose responses of all the samples tested exhibited a superlinear behaviour. MDD value of 4 % Ce(3) (+)-doped Zn(BO2)2 sample, which shows a high temperature peak at about 230°C, was determined as 96 mGy. MDD values for 1, 2, 3, 5 and 10 % Ce(3) (+)-doped Zn(BO2)2 samples were also determined as 682, 501, 635, 320 and 824 mGy, respectively. The trap parameters of undoped and 4 % Ce(3) (+)-doped Zn(BO2)2 samples were estimated by the computerised glow curve deconvolution method.

  3. Homozygous ALDH2*2 Is an Independent Risk Factor for Ischemic Stroke in Taiwanese Men.

    Sung, Yueh-Feng; Lu, Chun-Chung; Lee, Jiunn-Tay; Hung, Yi-Jen; Hu, Chaur-Jong; Jeng, Jiann-Shing; Chiou, Hung-Yi; Peng, Giia-Sheun


    The *2 allele of the aldehyde dehydrogenase 2 gene (ALDH2) is the most common variant in Asian populations. The variant resulting in enzyme dysfunction was highly related to coronary artery disease. Recently, genome-wide association studies also discovered that the 12q24 locus near ALDH2 gene was associated with hypertension and ischemic stroke. This study intended to further investigate whether the above variant of ALDH2 increases the risk for ischemic stroke in Taiwanese. A case-control study was conducted on 914 patients with acute ischemic stroke and 746 nonstroke controls. Polymerase chain reaction and sequencing were used to identify the ALDH2 genotype. Vascular risk factors, stroke subtypes, vascular stenosis, and stroke outcomes were analyzed. ALDH2 genotypes differed significantly between male controls (*1/*1 versus *1/*2 versus *2/*2=53.8% versus 39.9% versus 6.4%) and male patients with ischemic stroke (*1/*1 versus *1/*2 versus *2/*2=51.5% versus 37.3% versus 11.2%; P=0.048). No significant difference was found between groups for female patients (P=0.228). Multivariate logistic regression analysis revealed that the ALDH2*2/*2 genotype was an independent risk factor for ischemic stroke in male patients (odds ratio, 1.93 [95% confidence interval, 1.07-3.46]; P=0.028). Further analysis of men with ischemic stroke demonstrated that the polymorphism of ALDH2 was not related to vascular risk factors, severity of vascular atherosclerosis, stroke subtypes, and stroke functional outcomes. The study demonstrated that ALDH2*2/*2 may be an independent risk factor for ischemic stroke in Taiwanese men, but not in Taiwanese women. © 2016 American Heart Association, Inc.

  4. Biochemical characterization of Arabidopsis thaliana starch branching enzyme 2.2 reveals an enzymatic positive cooperativity.

    Wychowski, A; Bompard, C; Grimaud, F; Potocki-Véronèse, G; D'Hulst, C; Wattebled, F; Roussel, X


    Starch Branching Enzymes (SBE) catalyze the formation of α(1 → 6) branching points on starch polymers: amylopectin and amylose. SBEs are classified in two groups named type 1 and 2. Both types are present in the entire plant kingdom except in some species such as Arabidopsis thaliana that expresses two type 2 SBEs: BE2.1 and BE2.2. The present work describes in vitro enzymatic characterization of the recombinant BE2.2. The function of recombinant BE2.2 was characterized in vitro using spectrophotometry assay, native PAGE and HPAEC-PAD analysis. Size Exclusion Chromatography separation and SAXS experiments were used to identify the oligomeric state and for structural analysis of this enzyme. Optimal pH and temperature for BE2.2 activity were determined to be pH 7 and 25 °C. A glucosyl donor of at least 12 residues is required for BE2.2 activity. The reaction results in the transfer in an α(1 → 6) position of a glucan preferentially composed of 6 glucosyl units. In addition, BE2.2, which has been shown to be monomeric in absence of substrate, is able to adopt different active forms in presence of branched substrates, which affect the kinetic parameters. BE2.2 has substrate specificity similar to those of the other type-2 BEs. We propose that the different conformations of the enzyme displaying more or less affinity toward its substrates would explain the adjustment of the kinetic data to the Hill equation. This work describes the enzymatic parameters of Arabidopsis BE2.2. It reveals for the first time conformational changes for a branching enzyme, leading to a positive cooperative binding process of this enzyme. Copyright © 2017 Elsevier B.V. and Société Française de Biochimie et Biologie Moléculaire (SFBBM). All rights reserved.

  5. Palladium and platinum complexes of 2-(2'-carboxyphenylazo)-4 methylphenol: Synthesis, structure and spectral properties

    Sarmistha Halder; Michael G B Drew; Samaresh Bhattacharya


    Reaction of 2-(2'-carboxyphenylazo)-4-methylphenol (H2L) with [M(PPh3)2Cl2] (M = Pd, Pt) affords mixed-ligand complexes of type [M(PPh3)(L)]. Structures of both the complexes have been determined by X-ray crystallography. Both the complexes are square planar, where the 2-(2'-carboxyphenylazo)-4-methylphenol is coordinated to the metal center, via dissociation of the two acidic protons, as a dianionic tridentate O,N,O-donor, and the fourth position is occupied by the triphenylphosphine. These complexes show intense MLCT transitions in the visible region.

  6. Note: Comparative experimental studies on the performance of 2-2 piezocomposite for medical ultrasound transducers

    Marinozzi, F.; Bini, F.; Biagioni, A.; Grandoni, A.; Spicci, L.


    The paper reports the experimental investigation of the behavior of 2-2 Lead Zirconate Titanate (PZT)-polymer composite transducers array for clinical ultrasound equipments. Several 2-2 plate composites having the same dicing pitch of 0.11 mm and different volume fractions were manufactured and investigated. Measurements were performed through different techniques such as electrical impedance, pulse-echo, and Laser Doppler Vibrometer. With the last one, maps of the surface displacement were presented relative to thickness mode and first lateral mode resonance frequencies. The transducers with volume fractions of the 40% resulted markedly inefficient, whereas the largest bandwidth and best band shape were achieved by the 50%.

  7. ORGANIC CHEMISTRY. Iron-catalyzed intermolecular [2+2] cycloadditions of unactivated alkenes.

    Hoyt, Jordan M; Schmidt, Valerie A; Tondreau, Aaron M; Chirik, Paul J


    Cycloadditions, such as the [4+2] Diels-Alder reaction to form six-membered rings, are among the most powerful and widely used methods in synthetic chemistry. The analogous [2+2] alkene cycloaddition to synthesize cyclobutanes is kinetically accessible by photochemical methods, but the substrate scope and functional group tolerance are limited. Here, we report iron-catalyzed intermolecular [2+2] cycloaddition of unactivated alkenes and cross cycloaddition of alkenes and dienes as regio- and stereoselective routes to cyclobutanes. Through rational ligand design, development of this base metal-catalyzed method expands the chemical space accessible from abundant hydrocarbon feedstocks.

  8. Using gpfs 2.2 to enable a cross platform accessibility of singlestorage

    Baird, Will


    With IBM's aid I have conducted a cross compatibility test of GPFS 2.2 between an IBM F50 Power2 running AIX 5.2 ML/3 and 8 Dual Pentium 4/2.2 GHz running Redhat 9.0. The objective was to demonstrate a single shared instance of the file system and storage between the disparate operating systems and hardware systems. The cross compatibility test was successful. The chronology of events that led to this successful test are documented below.

  9. Degradation of 1,1,2,2-tetrachloroethane by Mechanochemical Method


    [Objective]We aimed to study the degradation of 1,1,2,2-tetrachloroethane by mechanochemical method.[Method] Nano-scale NiO particles were prepared by homogeneous precipitation method using nickel sulfate hexahydrate NiSO 4 ·6H 2 O as a raw material and ammonium carbonate (NH 4) 2 CO 3 as precipitant.The catalytic effect of NiO on the degradation of 1,1,2,2-tetrachloroethane has been investigated.[Result]The concentrations of chloride ion increased as the enhancement of initial concentrations of tetrachloro...

  10. Thin Object Radiography with a 2.2 MeV Pulsed Power Machine

    Haines, Todd; Danielson, Jeremy; Wood, W. Monty


    An experimental series was performed at a pulsed-power 2.2 MeV flash radiography machine to determine the lower limits of its mass sensitivity. This machine uses a rod-pinch diode with accelerating potential of 2.2 MeV and 50 ns pulse duration. Tungsten, aluminum, and titanium rod anodes were used to tune the emitted bremsstrahlung spectrum; as well as aluminum and beryllium filter materials. Analysis of thin tantalum foils shows a mass sensitivity as low as 300 μg/cm2. This is a factor of 5 better than previous measurements.

  11. Consecutive cross-coupling reactions of 2,2-difluoro-1-iodoethenyl tosylate with boronic acids: efficient synthesis of 1,1-diaryl-2,2-difluoroethenes

    Ju Hee Kim


    Full Text Available The cross-coupling reactions of 2,2-difluoro-1-iodoethenyl tosylate (2 with 2 equiv of boronic acids in the presence of catalytic amounts of Pd(OAc2 and Na2CO3 afforded the mono-coupled products 3 and 5 in high yields. The use of 4 equiv of boronic acids in the presence of catalytic amount of Pd(PPh32Cl2 and Na2CO3 in this reaction resulted in the formation of symmetrical di-coupled products 4 in high yields. Unsymmetrical di-coupled products 4 were obtained in high yields from the reactions of 3 with 2 equiv of boronic acids in the presence of catalytic amounts of Pd(OAc2 and Na2CO3.

  12. Consecutive cross-coupling reactions of 2,2-difluoro-1-iodoethenyl tosylate with boronic acids: efficient synthesis of 1,1-diaryl-2,2-difluoroethenes.

    Kim, Ju Hee; Choi, Su Jeong; Jeong, In Howa


    The cross-coupling reactions of 2,2-difluoro-1-iodoethenyl tosylate (2) with 2 equiv of boronic acids in the presence of catalytic amounts of Pd(OAc)2 and Na2CO3 afforded the mono-coupled products 3 and 5 in high yields. The use of 4 equiv of boronic acids in the presence of catalytic amount of Pd(PPh3)2Cl2 and Na2CO3 in this reaction resulted in the formation of symmetrical di-coupled products 4 in high yields. Unsymmetrical di-coupled products 4 were obtained in high yields from the reactions of 3 with 2 equiv of boronic acids in the presence of catalytic amounts of Pd(OAc)2 and Na2CO3.

  13. Towards a first-principles model of Fermi resonance in the alkyl CH stretch region: Application to 1,2-diphenylethane and 2,2,2-paracyclophane

    Buchanan, Evan G.; Dean, Jacob C.; Zwier, Timothy S.; Sibert, Edwin L.


    The spectroscopy of two flexible hydrocarbons, 1,2-diphenylethane (DPE) and 2,2,2-paracyclophane (TCP) is presented, and a predictive theoretical model for describing the alkyl CH stretch region of these hydrocarbons is developed. Ultraviolet hole-burning spectroscopy identified two isomers of DPE and a single conformation of TCP present in the supersonic jet expansion. Through the analysis of the ground state low-frequency vibronic spectroscopy obtained by dispersed fluorescence, conformational assignments were made for both DPE and TCP. The two isomers of DPE were found to retain the low energy structures of butane, being present in both the gauche and anti structures. TCP forms a C2 symmetric structure, differing from the predicted lower energy C3 conformation by the symmetry of the ethano bridges (-CH2CH2-) linking the phenyl substituents. Resonant ion-dip infrared spectroscopy is used to record single-conformation IR spectra of the two conformers of DPE and the single conformer of TCP in the alkyl CH stretch region and in the mid-IR that covers the CH bend fundamentals. A local mode Hamiltonian that incorporates cubic stretch-bend coupling is developed. Its parameters are obtained from density functional theory methods. Full dimensional calculations are compared to those that use reduced dimensional Hamiltonians in which anharmonic CH stretches and scissor modes are Fermi coupled. Excellent agreement is found. Scale factors of select terms in the reduced dimensional Hamiltonian are determined by fitting the theoretical Hamiltonian to the anti-DPE spectrum. The scaled Hamiltonian is then used to predict successfully structures for the remaining lower symmetry experimentally determined spectra in the alkyl CH stretch region.

  14. Effective participation of Li4(NH2)3BH4 in the dehydrogenation pathway of the Mg(NH2)2-2LiH composite.

    Amica, G; Cova, F; Arneodo Larochette, P; Gennari, F C


    Lithium fast-ion conductors have shown positive effects on the hydrogen storage properties of the Li-Mg-N-H system. In the present work, Li4(NH2)3BH4 doped Mg(NH2)2-2LiH was formed by milling the 2LiNH2-MgH2-0.2LiBH4 composite and posterior annealing under hydrogen pressure to reduce the kinetic barrier of the Li-Mg-N-H system. The effect of repetitive dehydrogenation/rehydrogenation cycles on the kinetic and thermodynamic performance was evaluated. The dehydrogenation rate in the doped composite was twice that in the un-doped sample at 200 °C, while hydrogenation was 20 times faster. The activation energy decreases by 9% due to the presence of Li4(NH2)3BH4 compared to the un-doped composite, evidencing its catalytic role. The presence of Li4(NH2)3BH4 in the composite stabilized the hydrogen storage capacity after successive sorption cycles. Thermodynamic studies revealed a variation in the pressure composition isotherm curves between the first dehydrogenation cycle and the subsequent. The Li4(NH2)3BH4 doped composite showed a sloped plateau region at higher equilibrium pressure in regard to the flat plateau of the un-doped composite. Detailed structural investigations revealed the effective influence of Li4(NH2)3BH4 in different reactions: the irreversible dehydrogenation in the presence of MgH2 and the reversible hydrogen release when it reacts with Li2Mg2(NH)3. The role of Li4(NH2)3BH4 in improving the dehydrogenation kinetics is associated with the weakening of the N-H bond and the mobile small ion mass transfer enhancement.

  15. Characterization of Intermolecular Interactions at Play in the 2,2,2-TRIFLUOROETHANOL Trimers Using Cavity and Chirped-Pulse Microwave Spectroscopy

    Seifert, Nathan A.; Thomas, Javix; Jäger, Wolfgang; Xu, Yunjie


    2,2,2-trifluoroethanol (TFE) is a common aqueous co-solvent in biological chemistry which may induce or destabilize secondary structures of proteins and polypeptides, thanks to its diverse intermolecular linkages originating from the hydrogen bonding potential of both the hydroxyl and perfluoro groups. Theoretically, the TFE monomer is predicted to have two stable gauche (gauche^{+}/gauche^{-}) conformations whereas the trans form is unstable or is supported only by a very shallow potential. Only the gauche conformers have been identified in the gas phase, whereas liquid phase studies suggest a trans:gauche ratio of 2:3. The question at which sample (cluster) size the trans form of TFE would appear was one major motivation for our study. Here, we report the detection of three trimers of TFE using Balle-Flygare cavity and chirped-pulse Fourier transform microwave spectroscopy (CP-FTMW) techniques. The most stable observed trimer features one trans- and two gauche-TFE subunits. The other two trimers, observed using a newly constructed 2-6 GHz CP-FTMW spectrometer, consist of only the two gauche conformers of TFE. Quantum Theory of Atoms in Molecules (QTAIM) and non-covalent interactions (NCI) analyses give detailed insights into which intermolecular interactions are at play to stabilize the trans form of TFE in the most stable trimer. M. Buck, Q. Rev. Biophys. 1998, 31, 297-335. I. Bakó, T. Radnai, M. Claire, B. Funel, J. Chem. Phys. 2004, 121, 12472-12480. R. F. W. Bader, Chem. Rev. 1991, 91, 893-928. E. R. Johnson, S. Keinan, P. Mori-Sánchez, J. Contreras-Garcia, A. J. Cohen, W. Yang, J. Am. Chem. Soc., 2010, 132, 6498-6506.

  16. Antifungal activity of some 2,2':5',2"-terthiophene derivatives.

    Mares, D; Romagnoli, C; Rossi, R; Carpita, A; Ciofalo, M; Bruni, A


    The dermatophyte Microsporum cookei Ajello was treated with nine new natural and synthetic 2,2':5',2"-terthiophenes to determine their possible antifungal activity. In the dark the thiophenes were inactive, while when photoactivated with UV-A they induced a remarkable reduction in the growth rate of the fungus. The only exception was (E)-N-(2-methylpropyl)-3-(2,2':5',2"-terthien-5-yl)-propenamide , which was not fungistatic even at the highest dose tested (24 microM). The more active compounds were 3'-methoxy-2,2':5',2"-terthiophene and 3'-methylthio-2,2':5',2"-terthiophene, whose activity seems to be related to the presence of a substituent in the 3' position of the central ring of thiophenes. Transmission electron microscopic observations demonstrated the photoactive nature of the synthetic molecules to be similar to that of alpha-terthienyl, a natural thiophene present in some Asteraceae. The dark treatment caused only the accumulation of the compound in vacuoles, without other evident alterations. After UV-A irradiation the activated thiophene causes severe modifications to the endomembrane system, probably via oxygen-dependent mechanism.

  17. Statistical Algorithms for Models in State Space Using SsfPack 2.2

    Koopman, S.J.M.; Shephard, N.; Doornik, J.A.


    This paper discusses and documents the algorithms of SsfPack 2.2. SsfPack is a suite of C routines for carrying out computations involving the statistical analysis of univariate and multivariate models in state space form. The emphasis is on documenting the link we have made to the Ox computing envi

  18. Synthesis of 1,1'-binaphthyl-2,2'-diamine from 2-naphthol under atmospheric pressure

    Qiang Feng; Chao Zhang; Qiang Tang; Mei Ming Luo


    A practical protocol to obtain 1,1'-binaphthyl-2,2'-diamine was developed from 2-naphthol and 2-naphthylhydrazine under mild conditions: solvent-free, 125-130 ℃, atmospheric pressure. The convenient procedure makes the process amenable for large-scale synthesis of the versatile compound.

  19. Scattering and duality in the 2 dimensional OSp(2|2) gross neveu and sigma models

    Saleur, H.; Pozsgay, B.


    We write the thermodynamic Bethe ansatz for the massive OSp(2|2) Gross Neveu and sigma models. We find evidence that the GN S matrix proposed by Bassi and Leclair [12] is the correct one. We determine features of the sigma model S matrix, which seem highly unconventional; we conjecture in particular

  20. Statistical Algorithms for Models in State Space Using SsfPack 2.2

    Koopman, S.J.M.; Shephard, N.; Doornik, J.A.


    This paper discusses and documents the algorithms of SsfPack 2.2. SsfPack is a suite of C routines for carrying out computations involving the statistical analysis of univariate and multivariate models in state space form. The emphasis is on documenting the link we have made to the Ox computing envi

  1. [2+2] Photocycloaddition of [60]Fullerene with Podophyllotoxin Derivative Containing Cyclohexadienone Group

    Qian Rong LI; Li Qun LI; Sha YANG


    Photochemical [2+2] cycloaddition of C60 with podophyllotoxin derivative containing a cyclohexadienone group in o-dichlorobenzene afforded an isomeric mixture of adducts and a pure adduct of C60-fused podophyllotoxin derivatives. The structures of the products were characterized by MS, NMR and IR spectra.

  2. Calculation of Quantum Probability in O(2,2) String Cosmology with a Dilaton Potential

    YAN Jun


    The quantum properties of O(2,2) string cosmology with a dilaton potential are studied in this paper. The cosmological solutions are obtained on three-dimensional space-time. Moreover, the quantum probability of transition between two duality universe is calculated through a Wheeler-De Witt approach.

  3. Five 2-(2-Phenylethylchromones from Sodium Chloride-Elicited Aquilaria sinensis Cell Suspension Cultures

    Zhongxiu Zhang


    Full Text Available Five 2-(2-phenylethylchromones including a new one, (5S,6R,7S,8R-5,8-dichloro-6,7-dihydroxy-2-phenylethyl-5,6,7,8-tetrahydro-4H-chromen-4-one (1, and four known ones (2–5, were isolated from 150 mM NaCl-elicited Aquilaria sinensis cell suspension cultures. In addition, three feruloyl amides (6–8, six nucleosides (9–14, (+-syringaresinol (15, indole-3-carboxaldehyde (16, and two glycosides (17–18 were also obtained. The structures were unambiguously identified by analysis of their UV, IR, NMR, and HRESIMS data. The absolute configuration of the new 2-(2-phenylethylchromone (1 was established by a dimolybdenum tetraacetate-induced circular dichroism experiment. Compared to un-elicited cell lines, the appearance of 2-(2-phenylethylchromones in NaCl-treated cells occurred on the 3rd and 5th days of their treatment. 2-(2-Phenylethylchromones, feruloyl amides, nucleosides, and lignins have been reported to be closely related to plant defense; therefore, the identification of these compounds from NaCl-elicited A. sinensis cell suspension cultures would be useful for further exploring the mechanism of agarwood formation.

  4. A New 2-(2-PhenylethylChromone from Chinese Eaglewood

    Wen-Li Mei


    Full Text Available A new 2-(2-phenylethylchromone, 5,6,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenethyl-5,6,7,8-tetrahydro-4H-chromen-4-one (1 was isolated from the Chinese eaglewood [Aquilaria sinensis (Lour. Gilg]. Its structure was established by detailed MS and NMR spectroscopic analysis, as well as comparison with literature data.

  5. Tsahkna: vaja on rohkem kui 2,2 protsenti SKTst / Evelyn Kaldoja

    Kaldoja, Evelyn, 1980-


    Brüsselis toimuvast NATO kaitseministrite kohtumisest, kus üheks põhiteemaks on NATO liikmesriikide kaitsekulutused. Kohtumisel viibis ka Eesti kaitseminister Margus Tsahkna, kelle arvates oleks Eestile vajaminevad kaitsekulutused 2,4-2,5 protsenti SKTst senise 2,2 protsendi asemel

  6. Synthesis of luminescent 2-(2'-hydroxyphenyl)benzoxazole (HBO) borate complexes.

    Massue, Julien; Frath, Denis; Ulrich, Gilles; Retailleau, Pascal; Ziessel, Raymond


    Complexation of boron trifluoride by a series of electron donor/acceptor substituted 2-(2'-hydroxy phenyl)benzoxazole (HBO) derivatives yields luminescent B(III) complexes with an emission wavelength ranging from 385 to 425 nm in dichloromethane or toluene. Appropriate chemical functionalization of these new dyes allows connection to different photoactive subunits (Boranil, BODIPY), endowing an efficient cascade energy transfer.

  7. Ground- and excited-state structural orientation of 2-(2`-hydroxyphenyl)benzazoles in cyclodextrins

    Roberts, E.L.; Dey, J.; Warner, I.M. [Louisiana State Univ., Baton Rouge, LA (United States)


    The effects of {alpha}-, {beta}-, {gamma}-, and 2,6-di-O-methyl-{beta}-cyclodextrins (CDs) on the ground- and excited-state properties of 2-(2`-hydroxyphenyl)benzoxazole, 2-(2`-hydroxyphenyl)benzothiazole, and 2-(2`-hydroxyphenyl)benzimidazole in aqueous media are investigated. Steady-state fluorescence measurements are used to characterize the interaction of CDs with these azoles. Absorbance measurements indicate increased solubility of the azoles in aqueous solutions of CDs. Measurements of acidity constants (pK{sub a}) and data from induced circular dichroism indicate increased ground- and excited-state acidities of the phenolic protons of the molecules in the presence of CDs and axial orientation of the molecules within the CD cavity, respectively. The data further suggest a planar structure for HBO and a twisted confirmation for both HBT and HBI. The association constants of the inclusion complexes have also been estimated. These studies are further supplemented by comparative spectroscopic studies of 2-(2`-methoxyphenyl)benzothiazole in aqueous solutions of CDs. On the basis of the spectral data acquired, it is believed that the HBA molecules exist as zwitterionic tautomers in the presence of CDs. 35 refs., 6 figs., 2 tabs.

  8. Evaluation of 2+2 Alternative Teacher Performance Appraisal Program in Shanxi, People's Republic of China

    Wang, Weiping


    This study examined the impact of the 2+2 Alternative Teacher Performance Appraisal System that has been implemented in Shanxi province in China. A mixed research design was used to evaluate the program. Six high schools and a total of 78 teachers (13 teachers in each school) in Shanxi province were selected. Three of the schools participated in…

  9. Tsahkna: vaja on rohkem kui 2,2 protsenti SKTst / Evelyn Kaldoja

    Kaldoja, Evelyn, 1980-


    Brüsselis toimuvast NATO kaitseministrite kohtumisest, kus üheks põhiteemaks on NATO liikmesriikide kaitsekulutused. Kohtumisel viibis ka Eesti kaitseminister Margus Tsahkna, kelle arvates oleks Eestile vajaminevad kaitsekulutused 2,4-2,5 protsenti SKTst senise 2,2 protsendi asemel

  10. 42 CFR 2.2 - Statutory authority for confidentiality of alcohol abuse patient records.


    ... HUMAN SERVICES GENERAL PROVISIONS CONFIDENTIALITY OF ALCOHOL AND DRUG ABUSE PATIENT RECORDS Introduction § 2.2 Statutory authority for confidentiality of alcohol abuse patient records. The restrictions of these regulations upon the disclosure and use of alcohol abuse patient records were initially...

  11. Characterization and Determination of 2-(2-Phenylethylchromones in Agarwood by GC-MS

    Hao-Fu Dai


    Full Text Available Agarwood is the fragrant resinous heartwood obtained from certain trees in the genus Aquilaria belonging to the family Thymelaeaceae. 2-(2-Phenylethylchromones and characteristic sesquiterpenes are the main classes of aromatic compounds isolated from agarwood. Although there are many sesquiterpenes, relatively few 2-(2-phenylethylchromones have been determined in agarwood by GC-MS. After analysis of the MS spectra of eighteen 2-(2-phenylethylchromone derivatives isolated from agarwood and identified by NMR spectroscopy, together with the reported MS data and characteristic of structures of 2-(2-phenylethylchromones, the MS characterization, fragmentation patterns and characteristic fragment peaks for the compounds were deduced and a table summarizing MS characterization of 2-(2-phenylethylchromones in agarwood is presented. All the 2-(2-phenylethylchromones previously reported in agarwood are substituted by methoxy or/and hydroxy groups, except for one compound. Due to the fact they all possess the same basic skeleton (molecular weight: 250 and similar substituent groups (methoxy or hydroxy groups, a formula (30m + 16n = MW − 250 is provided to calculate the number of methoxy (m or hydroxy (n groups according to molecular ion peak or molecular weight (MW. We deduced that the characteristic fragmentation behaviors of the 2-(2-phenylethylchromones are the cleavages of the CH2-CH2 bond between chromone moiety and phenyl moiety. Thus, characteristic fragment ions, such as m/z 91 [C7H7], 107 [C7H6+OH], 121 [C7H6+OCH3], 137 [C7H5+OH+OCH3] are formed by different substituted benzyl moieties, while characteristic fragment ions such as m/z 160 [C10H8O2], 176 [C10H7O2+OH], 190 [C10H7O2+OCH3], 220 [C10H6O2+OCH3×2] are formed by different substituted chromone moieties. Furthermore, rules regarding to the relationship between the positions of hydroxy or methoxy groups and the relative abundances of benzyl and chromone fragment ions have been deduced

  12. Characterization and determination of 2-(2-phenylethyl)chromones in agarwood by GC-MS.

    Mei, Wen-Li; Yang, De-Lan; Wang, Hao; Yang, Jin-Ling; Zeng, Yan-Bo; Guo, Zhi-Kai; Dong, Wen-Hua; Li, Wei; Dai, Hao-Fu


    Agarwood is the fragrant resinous heartwood obtained from certain trees in the genus Aquilaria belonging to the family Thymelaeaceae. 2-(2-Phenylethyl)chromones and characteristic sesquiterpenes are the main classes of aromatic compounds isolated from agarwood. Although there are many sesquiterpenes, relatively few 2-(2-phenylethyl)chromones have been determined in agarwood by GC-MS. After analysis of the MS spectra of eighteen 2-(2-phenylethyl)chromone derivatives isolated from agarwood and identified by NMR spectroscopy, together with the reported MS data and characteristic of structures of 2-(2-phenylethyl)chromones, the MS characterization, fragmentation patterns and characteristic fragment peaks for the compounds were deduced and a table summarizing MS characterization of 2-(2-phenylethyl)chromones in agarwood is presented. All the 2-(2-phenylethyl)chromones previously reported in agarwood are substituted by methoxy or/and hydroxy groups, except for one compound. Due to the fact they all possess the same basic skeleton (molecular weight: 250) and similar substituent groups (methoxy or hydroxy groups), a formula (30m + 16n = MW - 250) is provided to calculate the number of methoxy (m) or hydroxy (n) groups according to molecular ion peak or molecular weight (MW). We deduced that the characteristic fragmentation behaviors of the 2-(2-phenylethyl)chromones are the cleavages of the CH₂-CH₂ bond between chromone moiety and phenyl moiety. Thus, characteristic fragment ions, such as m/z 91 [C₇H₇], 107 [C₇H₆+OH], 121 [C₇H₆+OCH₃], 137 [C₇H5+OH+OCH₃] are formed by different substituted benzyl moieties, while characteristic fragment ions such as m/z 160 [C₁₀H₈O₂], 176 [C₁₀H₇O₂+OH], 190 [C₁₀H₇O₂+OCH₃], 220 [C₁₀H₆O₂+OCH₃×2] are formed by different substituted chromone moieties. Furthermore, rules regarding to the relationship between the positions of hydroxy or methoxy groups and the relative abundances of benzyl

  13. spo(2|2-Equivariant Quantizations on the Supercircle S^{1|2}

    Najla Mellouli


    Full Text Available We consider the space of differential operators $mathcal{D}_{lambdamu}$ acting between$lambda$- and $mu$-densities defined on $S^{1|2}$ endowed with its standard contact structure.This contact structure allows one to define a filtration on $mathcal{D}_{lambdamu}$ which is finerthan the classical one, obtained by writting a differential operator in terms of the partial derivativeswith respect to the different coordinates.The space $mathcal{D}_{lambdamu}$ and the associated graded space of symbols $mathcal{S}_{delta}$($delta=mu-lambda$ can be considered as $mathfrak{spo}(2|2$-modules, where $mathfrak{spo}(2|2$ isthe Lie superalgebra of contact projective vector fields on $S^{1|2}$.We show in this paper that there is a unique isomorphism of $mathfrak{spo}(2|2$-modules between$mathcal{S}_{delta}$ and $mathcal{D}_{lambdamu}$ that preserves the principal symbol ( $mathfrak{spo}(2|2$-equivariant quantization for some values of $delta$ called non-critical values.Moreover, we give an explicit formula for this isomorphism, extending in this way the resultsof [Mellouli N., SIGMA 5 (2009, 111, 11 pages] which were established for second-order differential operators.The method used here to build the $mathfrak{spo}(2|2$-equivariant quantization is the same as the oneused in [Mathonet P., Radoux F., Lett. Math. Phys. 98 (2011, 311-331] to prove the existence of a $mathfrak{pgl}(p+1|q$-equivariant quantization on$mathbb{R}^{p|q}$.

  14. Human rhinovirus 2 2Apro recognition of eukaryotic initiation factor 4GI. Involvement of an exosite.

    Foeger, Nicole; Schmid, Eva M; Skern, Tim


    The 2A proteinase (2Apro) of human rhinovirus 2 is a cysteine proteinase with a unique chymotrypsin-like fold. During viral replication, 2Apro performs self-processing by cleaving between its own N terminus and the C terminus of the preceding protein, VP1. Subsequently, 2Apro cleaves the two isoforms of the cellular protein, eukaryotic initiation factor (eIF) 4G. We have previously shown that HRV2 2Apro can directly bind to eIF4G isoforms. Here we demonstrate using deletion mutants of eIF4GI that HRV2 2Apro requires eIF4GI amino acids 600-674 for binding; however, the amino acids at the cleavage site, Arg681 downward arrow Gly, are not required. The HRV2 2Apro binding domain for eIF4GI was identified by site-directed mutagenesis. Specifically, mutations Leu17 --> Arg and Asp35 --> Glu severely impaired HRV2 2Apro binding and thus processing of eIF4GI in rabbit reticulocyte lysates; self-processing, however, was not affected. Alanine scanning analysis further identified the loop containing residues Tyr32, Ser33, and Ser34 as important for eIF4GI binding. Although Asp35 is part of the catalytic triad, most of the eIF4GI binding domain lies in a unique exosite structure absent from other chymotrypsin-like enzymes and is distinct from the substrate binding cleft. The exosite represents a novel virulence determinant that may allow the development of specific inhibitors for HRV2 2Apro.

  15. Synthesis of new N-substituted cyclic imides with an expected anxiolytic activity. XVII. Derivatives of 1-ethoxybicyclo[2.2.2]-oct-5-one-2,3-dicarboximide.

    Kossakowski, J; Jarocka, M


    The preparation of a number of derivatives of 1-ethoxybicyclo[2.2.2]-oct-5-one-2,3-dicarboximide with potential anxiolytic activity has been described. The aim of our study was to obtain new analogs of tandospirone.

  16. Synthesis of new N-substituted cyclic imides with an expected anxiolytic activity. XVI. Derivatives of 1-acetoxy-7,7-dimethylbicyclo[2.2.2]octan-5-one-2,3-dicarboximide.

    Kossakowski, Jerzy; Hejchman, Elzbieta


    The preparation of a potential anxiety-relieving compounds N-[4-(4-aryl)-1-piperazinyl)butyl]-1-acetoxy-7,7-dimethyl-bicyclo[2.2.2]octan-5-one-2,3-dicarboximides has been described. N-[4-(4-2-methoxyphenyl)-1-piperazinyl)butyl]-1-acetoxy-7,7-dimethyl-bicyclo[2.2.2]octan-5-one-2,3-dicarboximide III showed a strong sedative effect in Writh's test.

  17. Investigating the Role of the Outer-Coordination Sphere in [Ni(PPh2NPh-R2)2]2+ Hydrogenase Mimics

    Jain, Avijita; Reback, Matthew L.; Lindstrom, Mary L.; Thogerson, Colleen E.; Helm, Monte L.; Appel, Aaron M.; Shaw, Wendy J.


    A series of dipeptide nickel complexes with the general formula, [Ni(PPh2NNNA-amino acid/ester2)2](BF4)2, have been synthesized and characterized (P2N2= 1,5-diaza-3,7-diphosphacyclooctane, amino acid/esters = glutamic acid, alanine, lysine, and aspartic acid). Each of these complexes is an efficient electrocatalyst for H2 production. The contribution of the outer-coordination sphere, specifically the impact of sterics, the ability to protonate and the pKa of amino acid side chain on the hydrogen production activity of these complexes, was investigated. The rates of all of the catalysts ranged over an order of magnitude. The amino acid containing complexes display 2-3 times higher rates of hydrogen production than the corresponding ester complexes, suggesting the significance of protonated species (side chains/backbone of amino acids) in the outer-coordination sphere. The largest had the fastest rates suggesting that catalytic activity is not hindered by sterics. However, the shapes of catalytic waves are indicative of hindered electron transfer and may suggest a competing mechanism for catalysis than that observed for the unsubstituted parent complex. These studies demonstrate the significant contribution that the outer-coordination sphere can have in tuning the catalytic activity of small molecule hydrogenase mimics.

  18. Stereoconservative Negishi arylation and alkynylation as an efficient approach to enantiopure 2,2'-diarylated 1,1'-binaphthyls.

    Krascsenicsová, Katarína; Walla, Peter; Kasák, Peter; Uray, Georg; Kappe, C Oliver; Putala, Martin


    Negishi arylation and alkynylation of easily synthesized chiral 2,2'-diodo-1,1'-binaphthyl rapidly proceeds in refluxing THF utilizing controlled microwave irradiation, affording enantiopure 2,2'-diarylated 1,1'-binaphthyls in good to excellent yields.

  19. Bis[2-(2-pyridylmethyleneaminobenzenesulfonato-κ3N,N′,O]cadmium(II dihydrate

    Miao Ou-Yang


    Full Text Available The title complex, [Cd(Paba2]·2H2O or [Cd(C12H9N2O3S2]·2H2O, was synthesized by the reaction of the potassium salt of 2-(2-pyridylmethyleneaminobenzenesulfonic acid (PabaK with CdCl2·2.5H2O in methanol. The CdII atom lies on a crystallographic twofold axis and is coordinated by four N atoms and two O atoms from two deprotonated tridentate 2-(2-pyridylmethyleneaminobenzenesulfonate ligands in a slightly distorted octahedral environment. There are extensive hydrogen bonds of the type O—H...O between the uncoordinated water molecules and the sulfonate O atoms, through which the complex forms a layered structure parallel to (001.

  20. Deliverable 2.2.1 Use Scenarios in the Pilot Services

    Peterson, Carrie Beth


    and usage scenarios of service bundles to be implemented in the ISISEMD Pilot platform in each of the four regions during the pilot. The services/sub functions are presented as workflows and also described by presenting how the Graphical User Interface will be organized and designed thus reflecting how......Deliverable 2.2.1 - Use scenarios in the pilot services During the first phase of ISISEMD project (WP1) the user requirements analysis phase, mainly D1.1.1, has proposed a list of services organized in three groups (bundles as in Dow) and classified as mandatory or not mandatory and leading...... to different user scenarios. Afterwards services were analyzed, broken down in sub-functions. The outcome of this process represent a further input document guiding to identify and adapt the more suitable product and solution enabled to provide these required services. Deliverable D.2.2.1 describes guidance...

  1. Five-membered ring annelation in [2.2]paracyclophanes by aldol condensation

    Henning Hopf


    Full Text Available Under basic conditions 4,5,12,13-tetraacetyl[2.2]paracyclophane (9 cyclizes by a double aldol condensation to provide the two aldols 12 and 15 in a 3:7 ratio. The structures of these compounds were obtained from X-ray structural analysis, spectroscopic data, and mechanistic considerations. On acid treatment 12 is dehydrated to a mixture of the condensed five-membered [2.2]paracyclophane derivatives 18–20, whereas 15 yields a mixture of the isomeric cyclopentadienones 21–23. The structures of these elimination products are also deduced from X-ray and spectroscopic data. The sequence presented here constitutes the simplest route so far to cyclophanes carrying an annelated five-membered ring.

  2. Some new operations on Zt x Z2,2-cocyclic Hadamard matrices

    Alvarez, Victor; Guemes, Maria Belen


    Following the ideas of [AGG11] about Zt x Z2,2-cocyclic Hadamard matrices, we introduce the notion of diagram, which visually represents any set of coboundaries. Diagrams are a very useful tool for the description and the study of paths and intersections, as described in [AGG11]. Then, we will study four different operations on Zt x Z2,2-cocyclic matrices. These operations will be defined on the set of coboundaries defining the matrix, preserve the Hadamard character of the cocyclic matrices, and allow us to obtain new Hadamard matrices from old ones. We split the set of Hadamard matrices into disjoint orbits, define representatives for them and take advantage of this fact to compute them in an easier way than the usual purely exhaustive way.

  3. An Investigation on the He−(1s2s2 2S Resonance in Debye Plasmas

    Arijit Ghoshal


    Full Text Available The effect of Debye plasma on the 1 s 2 s 2 2 S resonance states in the scattering of electron from helium atom has been investigated within the framework of the stabilization method. The interactions among the charged particles in Debye plasma have been modelled by Debye–Huckel potential. The 1 s 2 s excited state of the helium atom has been treated as consisting of a H e + ionic core plus an electron moving around. The interaction between the core and the electron has then been modelled by a model potential. It has been found that the background plasma environment significantly affects the resonance states. To the best of our knowledge, such an investigation of 1 s 2 s 2 2 S resonance states of the electron–helium system embedded in Debye plasma environment is the first reported in the literature.

  4. Scattering and duality in the 2 dimensional OSP(2|2) Gross Neveu and sigma models

    Saleur, H


    We write the thermodynamic Bethe ansatz for the massive OSp(2|2) Gross Neveu and sigma models. We find evidence that the GN S matrix proposed by Bassi and Leclair [12] is the correct one. We determine features of the sigma model S matrix, which seem highly unconventional; we conjecture in particular a relation between this sigma model and the complex sine-Gordon model at a particular value of the coupling. We uncover an intriguing duality between the OSp(2|2) GN (resp. sigma) model on the one hand, and the SO(4) sigma (resp. GN model) on the other, somewhat generalizing to the massive case recent results on OSp(4|2). Finally, we write the TBA for the (SUSY version of the) flow into the random bond Ising model proposed by Cabra et al. [39], and conclude that their S matrix cannot be correct.

  5. (MC2)2: A Generic Decision-Making Framework and its Application to Cloud Computing

    Menzel, Michael; Nimis, Jens; Tai, Stefan


    Cloud computing is a disruptive technology, representing a new model for information technology (IT) solution engineering and management that promises to introduce significant cost savings and other benefits. The adoption of Cloud computing requires a detailed comparison of infrastructure alternatives, taking a number of aspects into careful consideration. Existing methods of evaluation, however, limit decision making to the relative costs of cloud computing, but do not take a broader range of criteria into account. In this paper, we introduce a generic, multi-criteria-based decision framework and an application for Cloud Computing, the Multi-Criteria Comparison Method for Cloud Computing ((MC2)2). The framework and method allow organizations to determine what infrastructure best suits their needs by evaluating and ranking infrastructure alternatives using multiple criteria. Therefore, (MC2)2 offers a way to differentiate infrastructures not only by costs, but also in terms of benefits, opportunities and risk...

  6. Rotational energy barrier of 2-(2',6'-dihydroxyphenyl)benzoxazole: a case study by NMR.

    Chen, Weihua; Twum, Eric B; Li, Linlin; Wright, Brian D; Rinaldi, Peter L; Pang, Yi


    2-(2'-Hydroxyphenyl)benzoxazole (HBO) derivatives represent an important class of luminescent materials, as they can undergo excited state intramolecular proton transfer (ESIPT). The material's ESIPT properties are dependent on the ratio of two different rotamers, whose interconversion is poorly understood. By using HBO derivative 4, the rotational energy barrier of 2- (2',6'-hydroxyphenyl)benzoxazole is determined to be 10.5 kcal/mol by variable-temperature NMR. Although a HBO derivative typically exhibits two rotamers with O···H-O (e.g., 1a) and N···H-O bonding (e.g., 1b), correlation of NMR with fluorescence data reveals that the rotamer with N···H-O bonding is predominant in the solution.

  7. Ammonothermal synthesis of GaN using Ba(NH2)2 as mineralizer

    Hertrampf, J.; Alt, N. S. A.; Schlücker, E.; Knetzger, M.; Meissner, E.; Niewa, R.


    It is demonstrated that hexagonal GaN can be obtained under ammonothermal conditions (125 MPa and 723 K) using Ba(NH2)2 as mineralizer. The hexagonal wurtzite-type GaN crystallites are several μm in diameter, as examined by scanning electron microscopy. This is to our knowledge the first successful ammonothermal GaN synthesis using an alkaline-earth metal as mineralizer. Ba[Ga(NH2)4]2 was identified as intermediate species in the ammonothermal synthesis process. The formation of h-GaN using Sr(NH2)2 as mineralizer was indicated only at higher temperatures above 1000 K.

  8. [2+2] cycloaddition of 1,3-dienes by visible light photocatalysis.

    Hurtley, Anna E; Lu, Zhan; Yoon, Tehshik P


    [2+2] photocycloadditions of 1,3-dienes represent a powerful yet synthetically underutilized class of reactions. We report that visible light absorbing transition metal complexes enable the [2+2] cycloaddition of a diverse range of 1,3-dienes. The ability to use long-wavelength visible light is attractive because these reaction conditions tolerate the presence of sensitive functional groups that might be readily decomposed by the high-energy UVC radiation required for direct photoexcitation of 1,3-dienes. The resulting vinylcyclobutane products are poised for a variety of further diversification reactions, and this method is consequently expected to be powerfully enabling in the synthesis of complex organic targets. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. The generalized Kaehler geometry of N=(2,2) WZW-models

    Sevrin, Alexander; Terryn, Dimitri


    N=(2,2), d=2 supersymmetric non-linear sigma-models provide a physical realization of Hitchin's and Gualtieri's generalized Kaehler geometry. A large subclass of such models are comprised by WZW-models on even-dimensional reductive group manifolds. In the present paper we analyze the complex structures, type changing, the superfield content and the affine isometries compatible with the extra supersymmetry. The results are illustrated by an exhaustive discussion of the N=(2,2) WZW-models on S3xS1 and S3xS3 where various aspects of generalized Kaehler and Calabi-Yau geometry are verified and clarified. The examples suggest the need for a slightly weaker definition for a generalized Calabi-Yau geometry.

  10. Thin Circular Disc Shells of Radio Sources Around Supernova Remnant G16.2-2.7



    We propose a new model of distinct thin circular disc shells to analyse the radio map of the supernova remnant (SNR) G16.2-2.7 from NRAO VLA Sky Survey at 1.4 GHz and the radio sources around it. It is obtained that the 20 radio sources around the SNR G16.2-2.7 distribute on the four thin circular disc shells. The results support the shell-like structure strongly and further indicate that the shell-like structure is several thin circular disc shells. Because the shell-like structure dominates the total sample, our result is important for research of the radio morphology of SNRs.

  11. 12 CFR 584.2-2 - Permissible bank holding company activities of savings and loan holding companies.


    ... 12 Banks and Banking 5 2010-01-01 2010-01-01 false Permissible bank holding company activities of savings and loan holding companies. 584.2-2 Section 584.2-2 Banks and Banking OFFICE OF THRIFT SUPERVISION, DEPARTMENT OF THE TREASURY SAVINGS AND LOAN HOLDING COMPANIES § 584.2-2 Permissible bank holding...

  12. An efficient procedure for the preparation of natural products bearing the 2-(2-phenylethyl)chromone skeleton

    Williams, Dwight A.; Smith, Cameron; Zhang, Yan


    Several 2-(2-phenylethyl)chromones have been shown to possess neuroprotective activity. However, limited synthetic methods have been disclosed to construct the 2-(2-phenylethyl)chromone skeleton. Herein we report a straightforward 3-step preparation of five naturally occurring 2-(2-phenylethyl)chromones utilizing the Claisen condensation as the key step. PMID:23935224

  13. A Chiral Thiourea as a Template for Enantioselective Intramolecular [2 + 2] Photocycloaddition Reactions


    A chiral (1R,2R)-diaminocyclohexane-derived bisthiourea was found to exhibit a significant asymmetric induction in the intramolecular [2 + 2] photocycloaddition of 2,3-dihydropyridone-5-carboxylates. Under optimized conditions, the reaction was performed with visible light employing 10 mol % of thioxanthone as triplet sensitizer. Due to the different electronic properties of its carbonyl oxygen atoms, a directed binding of the substrate to the template is possible, which in turn enables an efficient enantioface differentiation. PMID:27258626

  14. The(△+2,2)-incidence coloring of outerplanar graphs

    Shudong Wang; Jin Xu; Fangfang Ma; Chunxiang Xu


    An incidence coloring of graph G is a coloring of its incidences in which neighbody incidences are assigned different colors.In this paper,the incidence coloring of outerplanar graphs is discussed using the techniques of exchanging colors and the double inductions from the aspect of configuration property.Results show that there exists a(△+2,2)-incidence coloring in every outerplanar graph,where △ is the maximum degree of outerplanar graph.

  15. Dichlorido(6-methyl-2,2′-bipyridine-κ2N,N′mercury(II

    Amin Ebadi


    Full Text Available In the molecule of the title compound, [HgCl2(C11H10N2], the HgII atom is four-coordinated in a distorted tetrahedral configuration by two N atoms from a 6-methyl-2,2′-bipyridine ligand and two Cl atoms. There is a π–π contact between the pyridine rings [centroid–centroid distance = 3.9758 (5 Å].

  16. Synthesis of New Chiral Bis(BINOL) Substituted 2,2'-Bipyridine Ligands

    BAI,Xiao-Li; GAO,Lian-Xun


    @@ Chiral 2,2'-bipyridines have been reported to be highly efficient catalysts and useful building blocks of supramolecular.[1,2] Chirality of bipyridines was introduced by chiral substituents. Because 1,1'-binaphthyl (BINOL) and its derivatives belong to the most important components of asymmetric catalysts, we would like to synthesize 5,5'-and 6,6'-positions substituted chiral bipyridine-type ligands, the chiral moieties of ligands originate from enationpure 1, 1'-binapthyl units.

  17. SnSe2 2D Anodes for Advanced Sodium Ion Batteries

    Zhang, Fan


    A simple synthesis method to prepare pure SnSe2 nanosheet anodes for Na ion batteries is reported. The SnSe2 2D sheets achieve a stable and reversible specific capacity of 515 mA h g-1 after 100 cycles, with excellent rate performance. The sodiation and desodiation process in this anode material is shown to occur via a combination of conversion and alloying reactions.

  18. Natural occurring 2-(2-phenylethyl) chromones, structure elucidation and biological activities.

    Ibrahim, Sabrin R M; Mohamed, Gamal A


    2-(2-Phenylethyl) chromone (PEC), an uncommon class of chromones, possesses a phenylethyl substituent at the C2 position. They have been isolated from a few plant species. They have promising biological activities such as neuro-protective, cytotoxic, acetylcholinesterase inhibitory, antibacterial and anti-inflammatory. This review focuses on the naturally occurring PEC derivatives, their sources, physical and spectral data, as well as biological activities.

  19. Asymmetric synthesis of a highly functionalized bicyclo[3.2.2]nonene derivative

    Toshiki Tabuchi


    Full Text Available The stereoselective Diels–Alder reaction between an optically active 1,4-dimethylcycloheptadiene and acrolein was effectively promoted by TBSOTf to produce a bicyclo[3.2.2]nonene derivative bearing two quaternary carbons. Seven additional transformations from the obtained bicycle delivered the C2-symmetric bicyclo[3.3.2]decene derivative, a key intermediate in our synthetic study of ryanodine.

  20. {2,2′-[Pyridine-3,4-diylbis(nitrilomethylidyne]diphenolato}zinc(II

    Ning Sheng


    Full Text Available The title compound, [Zn(C19H13N3O2], has been synthesized by the reaction of Zn(ClO42·6H2O and the tetradentate Schiff base ligand 2,2′-[pyridine-3,4-diylbis(nitrilomethylidyne]diphenol (L. The coordination geometry of the ZnII ion is slightly distorted square-planar, formed by two N atoms and two O atoms from the L ligand.

  1. First magnetostructural study on a heterodinuclear 2,2'-bipyrimidine-bridged complex.

    Martínez-Lillo, José; Armentano, Donatella; De Munno, Giovanni; Cano, Joan; Lloret, Francesc; Julve, Miguel; Faus, Juan


    The use of the [ReCl(4)(bpym)] precursor as a ligand toward the fully solvated nickel(II) metal ion affords the first example of a 2,2'-bipyrimidine-bridged Re(IV)-Ni(II) complex, [ReCl(4)(μ-bpym)NiBr(2)(H(2)O)(2)] (1), whose intramolecular ferromagnetic coupling has been substantiated from both experimental and theoretical studies.

  2. An Investigation of Transonic Resonance in a Mach 2.2 Round Convergent-Divergent Nozzle

    Dippold, Vance F., III; Zaman, Khairul B. M. Q.


    Hot-wire and acoustic measurements were taken for a round convergent nozzle and a round convergent-divergent (C-D) nozzle at a jet Mach number of 0.61. The C-D nozzle had a design Mach number of 2.2. Compared to the convergent nozzle jet flow, the Mach 2.2 nozzle jet flow produced excess broadband noise (EBBN). It also produced a transonic resonance tone at 1200 Herz. Computational simulations were performed for both nozzle flows. A steady Reynolds-Averaged Navier-Stokes simulation was performed for the convergent nozzle jet flow. For the Mach 2.2 nozzle flow, a steady RANS simulation, an unsteady RANS (URANS) simulation, and an unsteady Detached Eddy Simulation (DES) were performed. The RANS simulation of the convergent nozzle showed good agreement with the hot-wire velocity and turbulence measurements, though the decay of the potential core was over-predicted. The RANS simulation of the Mach 2.2 nozzle showed poor agreement with the experimental data, and more closely resembled an ideally-expanded jet. The URANS simulation also showed qualitative agreement with the hot-wire data, but predicted a transonic resonance at 1145 Herz. The DES showed good agreement with the hot-wire velocity and turbulence data. The DES also produced a transonic tone at 1135 Herz. The DES solution showed that the destabilization of the shock-induced separation region inside the nozzle produced increased levels of turbulence intensity. This is likely the source of the EBBN.

  3. Bis[2-(2H-benzotriazol-2-yl-4-methylphenolato]palladium(II

    Chen-Yen Tsai


    Full Text Available In the title complex, [Pd(C13H10N3O2], the PdII atom is tetracoordinated by two N atoms and two O atoms from two bidentate 2-(2H-benzotriazol-2-yl-4-methylphenolate ligands, forming a square-planar environment. The asymmetric unit contains one half molecule in which the Pd atom lies on a centre of symmetry.

  4. Hyundai Santa Fe 2.2 GRDi Dynamic混血的优势



    @@ 新款圣在菲的线条流畅,外形优雅,2.2升的CRDi发动机取代了先前的2升发动机.5挡自动变速箱取代了老款的4挡变速箱,选配了第3排座椅后车内就变成了7人座椅(同单厢车一样).

  5. Hamiltonian analysis of the double null 2+2 decomposition of Ashtekar variables

    d'Inverno, R A; Vickers, J A


    We derive a canonical analysis of a double null 2+2 Hamiltonian description of General Relativity in terms of complex self-dual 2-forms and the associated SO(3) connection variables. The algebra of first class constraints is obtained and forms a Lie algebra that consists of two constraints that generate diffeomorphisms in the two surface, a constraint that generates diffeomorphisms along the null generators and a constraint that generates self-dual spin and boost transformations.

  6. Super-GCA from $\\mathcal{N} = (2,2)$ Super-Virasoro

    Mandal, Ipsita


    We derive the extended Supersymmetric Galilean Conformal Algebra (SGCA) in two spacetime dimensions by the method of group contraction on $2d$ $\\mathcal{N}=(2,2)$ superconformal algebra. Both the parent and daughter algebra are infinite-dimensional. We provide the representation theory of the algebra. We adopt a superspace formalism for the SGCA fields, allowing us to write them down in a compact notation as components of superfields. We also discuss correlation functions, short supermultiplets and null states.

  7. Quicklook overview of model changes in Melcor 2.2: Rev 6342 to Rev 9496

    Humphries, Larry L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)


    MELCOR 2.2 is a significant official release of the MELCOR code with many new models and model improvements. This report provides the code user with a quick review and characterization of new models added, changes to existing models, the effect of code changes during this code development cycle (rev 6342 to rev 9496), a preview of validation results with this code version. More detailed information is found in the code Subversion logs as well as the User Guide and Reference Manuals.

  8. (μ-Ethane-1,1,2,2-tetracarboxylatobis[tetraaquamanganese(II

    Meng-Wei Xue


    Full Text Available In the centrosymmetric title molecule, [Mn2(C6H2O8(H2O8], the MnII atom is in an octahedral environment coordinated by six O-atom donors from water molecules and ethane-1,1,2,2-tetracarboxylate ligands. The crystal structure features a three-dimensional hydrogen-bonding network based on a strong and distinctive pattern of O—H...O hydrogen-bonding interactions.

  9. E2-2 Dependent Plasmacytoid Dendritic Cells Control Autoimmune Diabetes.

    Lisbeth Hansen

    Full Text Available Autoimmune diabetes is a consequence of immune-cell infiltration and destruction of pancreatic β-cells in the islets of Langerhans. We analyzed the cellular composition of the insulitic lesions in the autoimmune-prone non-obese diabetic (NOD mouse and observed a peak in recruitment of plasmacytoid dendritic cells (pDCs to NOD islets around 8-9 weeks of age. This peak coincides with increased spontaneous expression of type-1-IFN response genes and CpG1585 induced production of IFN-α from NOD islets. The transcription factor E2-2 is specifically required for the maturation of pDCs, and we show that knocking out E2-2 conditionally in CD11c+ cells leads to a reduced recruitment of pDCs to pancreatic islets and reduced CpG1585 induced production of IFN-α during insulitis. As a consequence, insulitis has a less aggressive expression profile of the Th1 cytokine IFN-γ and a markedly reduced diabetes incidence. Collectively, these observations demonstrate a disease-promoting role of E2-2 dependent pDCs in the pancreas during autoimmune diabetes in the NOD mouse.

  10. E2-2 Dependent Plasmacytoid Dendritic Cells Control Autoimmune Diabetes

    Hansen, Lisbeth; Schmidt-Christensen, Anja; Gupta, Shashank; Fransén-Pettersson, Nina; Hannibal, Tine D.; Reizis, Boris; Santamaria, Pere; Holmberg, Dan


    Autoimmune diabetes is a consequence of immune-cell infiltration and destruction of pancreatic β-cells in the islets of Langerhans. We analyzed the cellular composition of the insulitic lesions in the autoimmune-prone non-obese diabetic (NOD) mouse and observed a peak in recruitment of plasmacytoid dendritic cells (pDCs) to NOD islets around 8–9 weeks of age. This peak coincides with increased spontaneous expression of type-1-IFN response genes and CpG1585 induced production of IFN-α from NOD islets. The transcription factor E2-2 is specifically required for the maturation of pDCs, and we show that knocking out E2-2 conditionally in CD11c+ cells leads to a reduced recruitment of pDCs to pancreatic islets and reduced CpG1585 induced production of IFN-α during insulitis. As a consequence, insulitis has a less aggressive expression profile of the Th1 cytokine IFN-γ and a markedly reduced diabetes incidence. Collectively, these observations demonstrate a disease-promoting role of E2-2 dependent pDCs in the pancreas during autoimmune diabetes in the NOD mouse. PMID:26624013

  11. Extremal solutions of the S3 model and nilpotent orbits of G2(2)

    Kim, Sung-Soo; Lindman Hörnlund, Josef; Palmkvist, Jakob; Virmani, Amitabh


    We study extremal black hole solutions of the S3 model (obtained by setting S=T=U in the STU model) using group theoretical methods. Upon dimensional reduction over time, the S3 model exhibits the pseudo-Riemannian coset structure {{G} left/ {{tilde{K}}} right.} with G = G2(2) and tilde{K} = {text{S}}{{text{O}}_0}left( {2,2} right) . We study nilpotent tilde{K} -orbits of G2(2) corresponding to non-rotating single-center extremal solutions. We find six such distinct tilde{K} -orbits. Three of these orbits are supersymmetric, one is non-supersymmetric, and two are unphysical. We write general solutions and discuss examples in all four physical orbits. We show that all solutions in supersymmetric orbits when uplifted to five-dimensional minimal supergravity have single-center Gibbons-Hawking space as their four-dimensional Euclidean hyper-Kähler base space. We construct hitherto unknown extremal (supersymmetric as well as non-supersymmetric) pressureless black strings of minimal five-dimensional supergravity and briefly discuss their relation to black rings.

  12. Single-molecule magnet behavior in 2,2’-bipyrimidine-bridged dilanthanide complexes

    Wen Yu


    Full Text Available A series of 2,2’-bipyrimidine-bridged dinuclear lanthanide complexes with the general formula [Ln(tmhd3]2bpm (tmhd = 2,2,6,6-tetramethyl-3,5-heptanedionate, bpm = 2,2’-bipyrimidine, Ln = Gd(III, 1; Tb(III, 2; Dy(III, 3; Ho(III, 4 and Er(III, 5 has been synthesized and characterized. Sublimation of [Tb(tmhd3]2bpm onto a Au(111 surface leads to the formation of a homogeneous film with hexagonal pattern, which was studied by scanning tunneling microscopy (STM. The bulk magnetic properties of all complexes have been studied comprehensively. The dynamic magnetic behavior of the Dy(III and Er(III compounds clearly exhibits single molecule magnet (SMM characteristics with an energy barrier of 97 and 25 K, respectively. Moreover, micro-SQUID measurements on single crystals confirm their SMM behavior with the presence of hysteresis loops.

  13. The hidden sterile neutrino and the (2+2) sum rule

    Päs, H; Weiler, Thomas J


    We discuss oscillations of atmospheric and solar neutrinos into sterile neutrinos in the 2+2 scheme. A zeroth order sum rule requires equal probabilities for oscillation into nu_s and nu_tau in the solar+atmospheric data sample. Data does not favor this claim. Here we use scatter plots to assess corrections of the zeroth order sum rule when (i) the 4 x 4 neutrino mixing matrix assumes its full range of allowed values, and (ii) matter effects are included. We also introduce a related "product rule". We find that the sum rule is significantly relaxed, due to both the inclusion of the small mixing angles (which provide a short-baseline contribution) and to matter effects. The product rule is also dramatically altered. The observed relaxation of the sum rule weakens the case against the 2+2 model and the sterile neutrino. To invalidate the 2+2 model, a global fit to data with the small mixing angles included seems to be required.

  14. Growth of 2,2-Biimidazole-Based Nanorods on Mica Substrate

    Mukhles Sowwan


    Full Text Available The synthesis of a one-dimensional single-stranded helix using the crystallization of silver (I nitrate and 2,2-biimidazole has promising potential for use in the area of nanotechnology mainly because of its unique electrical properties and its structural similarity to naturally occurring nucleic acids. In this study, we report a new method for the deposition and growth of 2,2-biimidazole-based nanorods on mica substrates by employing a complex solution of silver nitrate (I and 2,2-biimidazole. The morphology and electrical polarizability of the prepared nanorods are investigated by tapping mode atomic force microscopy (AFM and noncontact electrostatic force microscopy (EFM. The experimental results show highly polarizable and singly separated nanorods oriented in three preponderant directions. In addition, we show that the active K+ ions on the mica surface are required for the formation of these nanorods. Additionally, these potassium ions are a critical factor in controlling the nucleation and morphology of nanostructures.

  15. The HADDOCK2.2 Web Server: User-Friendly Integrative Modeling of Biomolecular Complexes.

    van Zundert, G C P; Rodrigues, J P G L M; Trellet, M; Schmitz, C; Kastritis, P L; Karaca, E; Melquiond, A S J; van Dijk, M; de Vries, S J; Bonvin, A M J J


    The prediction of the quaternary structure of biomolecular macromolecules is of paramount importance for fundamental understanding of cellular processes and drug design. In the era of integrative structural biology, one way of increasing the accuracy of modeling methods used to predict the structure of biomolecular complexes is to include as much experimental or predictive information as possible in the process. This has been at the core of our information-driven docking approach HADDOCK. We present here the updated version 2.2 of the HADDOCK portal, which offers new features such as support for mixed molecule types, additional experimental restraints and improved protocols, all of this in a user-friendly interface. With well over 6000 registered users and 108,000 jobs served, an increasing fraction of which on grid resources, we hope that this timely upgrade will help the community to solve important biological questions and further advance the field. The HADDOCK2.2 Web server is freely accessible to non-profit users at

  16. A measurement of sin2 2theta13 with the Double Chooz experiment

    Crum, Keith Alan

    The observation of neutrino flavor oscillations provided the first definitive evidence of nonzero neutrino masses and cross-generational mixing in the lepton sector of the Standard Model. Flavor oscillations are characterized by three mixing angles---theta12, theta13, and theta23---as well as two neutrino mass squared differences and three possible CP-violating phases. The Double Chooz experiment was designed to measure the final unmeasured mixing angle theta13 by observing the energy-dependent "disappearance" of electron antineutrinos as they oscillate into the other flavor states. The Double Chooz experiment detects electron antineutrinos in gadolinium-doped liquid scintillator after they interact with a proton via inverse beta decay, yielding a positron that is detected promptly and a neutron that is captured later, either by gadolinium or hydrogen. Separate measurements of theta13 were performed by the Double Chooz collaboration for neutrons which captured on gadolinium and those which captured on hydrogen. This dissertation presents the most recent results of a gadolinium-capture analysis, which used 467.90 live-days of data. Performing a fit to the inverse beta decay positron spectrum, we measured sin 2(2theta13) = 0.090-0.029+0.032 with chi2/d.o.f. = 52.2/40 for the normal neutrino mass hierarchy (Deltam2_ee = (2.44 -0.10 +0.09) * 10. -3eV2). Assuming an inverted neutrino mass hierarchy (Delta m2ee = (2.38-0.10 +0.09) * 10-3 eV2), we find sin2(2theta13) = 0.092-0.029 +0.033 with chi2/d.o.f. = 52.2/40. Additional rate-based measurements of sin2(2theta13) were also performed. These results are in agreement with other reactor theta 13 experiments and represent the most precise measurement of theta 13 at Double Chooz to date.

  17. Energetic Binder Poly (2,2-Dinitrobutyl Acrylate) :Synthesis, Structure and Properties%含能黏合剂聚2,2-二硝基丁基丙烯酸酯的合成与性能

    张公正; 李海华; 黄云霞; 赵姗


    以1-硝基丙烷为原料,经过氧化硝化和羟甲基化反应合成了2,2二硝基-1-丁醇.2,2-二硝基丁醇与丙烯酸进行酯化反应得到2,2-二硝基丁基丙烯酸酯.以2,2-二硝基丁基丙烯酸酯为单体,偶氮二异丁腈为引发剂,甲苯为溶剂,按自由基聚合机理,合成了含能黏合剂聚2,2-二硝基丁基丙烯酸酯,确定了2,2-二硝基丁基丙烯酸酯的均聚动力学.用FTIR,1 HNMR,TG,DSC等方法表征了聚2,2-二硝基丁基丙烯酸酯的结构和热性能.结果表明,2,2-二硝基丁基丙烯酸酯均聚速率方程为Rp=k[M]1.27 [I]0.63,说明链终止为单基终止和双基终止并存.聚2,2-二硝基丁基丙烯酸酯热分解峰温为260℃,质量损失21%.%2, 2-Dinitro-l-butanol was obtained using 1-nitropropane as a raw material through the reaction of the oxidative-nitration and methylolation. 2,2-Ehnitrobutyl acrylate was prepared from 2,2-dinitro-1-butanol and acrylic acid through direct esterification. The energetic binder poly (2, 2-dinitrobutyl acrylate) was synthesized by the free radical polymerization of 2,2-dinitrobutyl acrylate in toluene and using azobisiosbutyronitrile as initiator. The polymerization rate equation was determined experimentally. The structure and thermal properties of poly (2, 2-dinitrobutyl acrylate) were also characterized by the methods of FTIR, ' HNMR,TG,DSC. The results show that the polymerization rate equation for 2, 2-dinitrobutyl acrylate is Rp =r[M]1.27 [I]063, which displays that the chain termination reaction is the coexistence mode of mono- and bi-molecular termination, and the initiating process is dependent on monomer concentration. The thermal decomposition temperature of poly (2,2-dinitrobutyl acrylate) is 260 °C with mass loss of 21%.

  18. Chirikov diffusion in the asteroidal three-body resonance (5, -2, -2)

    Cachucho, F.; Cincotta, P. M.; Ferraz-Mello, S.


    The theory of diffusion in many-dimensional Hamiltonian system is applied to asteroidal dynamics. The general formulation developed by Chirikov is applied to the Nesvorný-Morbidelli analytic model of three-body (three-orbit) mean-motion resonances (Jupiter-Saturn-asteroid). In particular, we investigate the diffusion along and across the separatrices of the (5, -2, -2) resonance of the (490) Veritas asteroidal family and their relationship to diffusion in semi-major axis and eccentricity. The estimations of diffusion were obtained using the Melnikov integral, a Hadjidemetriou-type sympletic map and numerical integrations for times up to 108 years.

  19. An observatory control system for the University of Hawai'i 2.2m Telescope

    McKay, Luke; Erickson, Christopher; Mukensnable, Donn; Stearman, Anthony; Straight, Brad


    The University of Hawai'i 2.2m telescope at Maunakea has operated since 1970, and has had several controls upgrades to date. The newest system will operate as a distributed hierarchy of GNU/Linux central server, networked single-board computers, microcontrollers, and a modular motion control processor for the main axes. Rather than just a telescope control system, this new effort is towards a cohesive, modular, and robust whole observatory control system, with design goals of fully robotic unattended operation, high reliability, and ease of maintenance and upgrade.

  20. Synthesis and computational studies of Mg complexes supported by 2,2':6,2''-terpyridine ligands.

    Guard, Louise M; Palma, Julio L; Stratton, William P; Allen, Laura J; Brudvig, Gary W; Crabtree, Robert H; Batista, Victor S; Hazari, Nilay


    The reactions of the substituted 2,2':6,2''-terpyridine ligands, 4'-mesityl-2,2':6',2''-terpyridine (mesitylterpy) (1a), 4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine (tri-(t)Buterpy) (1b) and 4'-phenyl-2,2':6',2''-terpyridine (phenylterpy) (1c) with Grignard reagents were investigated. When half an equivalent of mesitylterpy or tri-(t)Buterpy were treated with MeMgBr in diethyl ether, the only products were (R-terpy)MgBr(2) (R = mesityl (5a), or tri-(t)Bu (5b)) and Me(2)Mg and a similar reaction was observed in THF. Compounds 5a and 5b were characterized by X-ray crystallography. Changing the Grignard reagent to PhMgBr also generated 5a and 5b along with Ph(2)Mg, while the reaction between MeMgCl or PhMgCl and 1a or 1b generated (R-terpy)MgCl(2) (R = mesityl (6a), or tri-(t)Bu (6b)) and either Me(2)Mg or Ph(2)Mg, respectively. The products from reactions between phenylterpy (1c) and Grignard reagents were highly insoluble and could not be fully characterized but appeared to be the same as those from reactions with 1a and 1b. In contrast to other studies using tridentate nitrogen ligands, which formed either mixed halide alkyl species or dihalide and bis(alkyl) species depending on whether the Grignard reagent was reacted with the ligand in diethyl ether or THF, the formation of mixed halide, alkyl complexes of the type (R-terpy)MgR'X (R' = Me or Ph; X = Cl or Br) or dialkyl species such as (R-terpy)MgR'(2) (R' = Me or Ph) was not observed here, regardless of the reaction conditions. DFT studies were performed to complement the experimental studies. The experimental results could not be accurately reproduced unless π-stacking effects associated with free terpyridine were included in the model. When these effects were included, the calculations were consistent with the experimental results which indicated that the formation of the terpy Mg dihalide species and R'(2)Mg (R' = Me or Ph) is thermodynamically preferred over the formation of mixed alkyl halide Mg

  1. Late effects of 2.2 GeV protons on the central nervous system.

    Lippincott, S. W.; Calvo, W.


    Investigation of late pathological effects of high-energy (2.2 GeV) protons on the brain of rabbits, in a postirradiation period of up to 16 months following exposure at fluxes of 30, 100, and 1000 billion protons per sq cm. At the latter two irradiation-intensity levels, the kinds of brain lesions inflicted include large venous dilatation, thickening of vessel walls with deposit of amorphous PAS positive substance, thrombosis, perivascular infiltration of leukocytes and macrophages, mobilization of microglia cells, gliosis, demyelinization, and multiple small pseudocyst formation.

  2. The bifurcation and peakons for the special (3, 2, 2) equation

    Lina Zhang


    In this paper, we investigate a special (3, 2, 2) equation $$u_t + ku_x − u_{xxt} + 3(u^3)_x = u_x(u^2)_{xx} + u(u^2)_{xxx}$$. The bifurcation and some new exact representations of peakons, bell-shaped solitary wave solutions and periodic cusp wave solutions for the equation are obtained using the qualitative theory of dynamical systems. It is shown that the peakons are actually the limit of bell-shaped solitary waves and periodic cusp waves. Moreover, a new characteristic of non-smooth solutions, two peakons coexisting for the same wave speed, is found. Some previous results are extended.

  3. Color Reaction of 2-(2-Quinolylazo)-5-Dimethylaminoaniline with Palladium and Its Application

    SI, Yunsen; Hu,Qiufen; HUANG, Zhangjie; Yang, Guangyu; Yin,Jiayuan


    A new chromogenic reagent, 2-(2-quinolylazo)-5-dimethylaminoaniline (QADMAA) was synthesized. A sensitive, selective and rapid method for the determination of palladium based on the rapid reaction of palladium(II) with QADMAA was developed. In the presence of 0.5-2.5 mol L-1 of hydrochloric acid solution and cetyl trimethylammonium bromide medium QADMAA reacts with palladium to form a violet complex with a molar ratio of 1:2 (palladium to QADMAA). The molar absorptivity of the chela...

  4. Dual Selectivity Expressed in [2+2+1] Dynamic Clipping of Unsymmetrical [2]Catenanes

    Liu, Yi


    A {pi}-templated dynamic [2+2+1] clipping protocol is established for the synthesis of [2]catenanes from two parts dialdehyde, two parts diamine and one part tetracationic cyclophane. It is further diversified for the selective formation of an unsymmetrical [2]catenane showing great translational selectivity by employing two different dialdehydes in a one-pot reaction. The dual selectivity and the dynamic nature are verified by {sup 1}H NMR spectroscopy, X-ray single crystal structural studies and exchange experiments.

  5. Dibromido(6-methyl-2,2′-bipyridine-κ2N,N′zinc(II

    Vahid Amani


    Full Text Available In the title compound, [ZnBr2(C11H10N2], the ZnII atom is four-coordinated in a distorted tetrahedral configuration by two N atoms from a 6-methyl-2,2′-bipyridine ligand and two terminal Br atoms. Weak intermolecular C—H...Br hydrogen bonds and π–π stacking interactions between the pyridine rings [centroid–centroid distances = 3.763 (5 and 3.835 (6 Å] contribute to crystal-packing effects.

  6. The preparation of new functionalized [2.2]paracyclophane derivatives with N-containing functional groups

    Henning Hopf


    Full Text Available The two isomeric bis(isocyanates 4,12- and 4,16-di-isocyanato[2.2]paracyclophane, 16 and 28, have been prepared from their corresponding diacids by simple routes. The two isomers are versatile intermediates for the preparation of various cyclophanes bearing substituents with nitrogen-containing functional groups, e.g., the pseudo-ortho diamine 8, the bis secondary amine 23, and the crownophanes 18 and 19. Several of these new cyclophane derivatives (18, 19, 22, 26, 28 have been characterized by X-ray structural analysis.

  7. Final Project Report Project 10749- 2007-2009

    Zacher, Alan H.; Holladay, Johnathan E.; Frye, J. G.; Brown, Heather M.; Santosa, Daniel M.; Oberg, Aaron A.


    This is the final report for the DOE Project 10749- for the FY2007 - FY2009 period. This report is non-proprietary, and will be submitted to DOE as a final project report. The report covers activities under the DOE Project inside CRADA 269 (Project 53231) as well as project activites outside of that CRADA (Project 56662). This is the final report that is summarized from the non-proprietary quarterlies submitted to DOE over the past 2.5 years, which in turn are summaries from the proprietary technical reporting to UOP.

  8. Detonation properties of 1,1-diamino-2,2-dinitroethene (DADNE).

    Trzciński, Waldemar A; Cudziło, Stanisław; Chyłek, Zbigniew; Szymańczyk, Leszek


    1,1-Diamino-2,2-dinitroethene (DADNE, FOX-7) is an explosive of current interest. In our work, an advanced study of detonation characteristics of this explosive was performed. DADNE was prepared and recrystallized on a laboratory scale. Some sensitivity and detonation properties of DADNE were determined. The detonation performance was established by measurements of the detonation wave velocity, detonation pressure and calorimetric heat of explosion as well as the accelerating ability. The JWL (Jones-Wilkins-Lee) isentrope and the constant-gamma isentrope for the detonation products of DADNE were also found.

  9. 2(2S+1)-component model and its connection with other field theories

    Dvoeglazov, V V


    This talk presents the review of forgotten but attractive formalism proposed by Joos and Weinberg in the sixties for description of high-spin particles. Problems raised in the recent works [Ahluwalia {\\it et al.}] are discussed. New results obtained by the author in his preceding papers ["Hadronic J.", 1993, v. 16, No. 5, pp. 423-428; No. 6, pp. 459-467; Preprints IFUNAM FT-93-19, 24, 35] are reported. In {\\it Appendix}, bibliography of publications related with mentioned $2(2S+1)$- component formalism is presented.

  10. Two-photon absorption of [2.2]paracyclophane derivatives in solution: A theoretical investigation

    Ferrighi, Lara; Frediani, Luca; Fossgaard, Eirik; Ruud, Kenneth


    The two-photon absorption of a class of [2.2]paracyclophane derivatives has been studied using quadratic response and density functional theories. For the molecules investigated, several effects influencing the two-photon absorption spectra have been investigated, such as side-chain elongation, hydrogen bonding, the use of ionic species, and solvent effects, the latter described by the polarizable continuum model. The calculations have been carried out using a recent parallel implementation of the polarizable continuum model in the DALTON code. Special attention is given to those aspects that could explain the large solvent effect on the two-photon absorption cross sections observed experimentally for this class of compounds.

  11. MITIGATE - Deliverable D2.2 - Evidence-driven maritime supply chain risk assessment approach

    Polemi, Nineta; Papastergiou, Spyridon; Karantzias, Athanassios; Georgiakodis, Fotios; Patsakis, Constantinos; Ntrigkogias, Christos; Schauer, Stefan; Latzenhofer, Martin; König, Sandra; Göllner, Johannes; Buhl, Reiner; FIEDLER, Ralf; Bosse, Claudia; Mouratidis, Haris; Pavlidis, Michalis


    Deliverable 2.2 reports the outcomes of tasks T2.3 “Specifications of Mathematical Instruments, Risk and Assurance Models” and T2.4 “Evidence-Driven Maritime Supply Chain Risk Assessment (g-MSRA) Specifications” of work package WP2. The document identifies three methodologies and frameworks; viz. Secure Tropos, AECID and MEDUSA, that are deemed relevant to the project and provided input in the formulation of the MITIGATE methodology or can be exploited in the implementation phase of the MITIG...

  12. Drug interference in the Bradford and 2,2'-bicinchoninic acid protein assays.

    Marshall, T; Williams, K M


    The interference of a range of drugs and related substances has been investigated in the Bradford Coomassie brilliant blue (CBB) protein dye-binding assay and the 2,2'-bicinchoninic acid (BCA) protein assays. Chlorpromazine was the only substance to interfere in the CBB assay but the interference was slight. In contrast, the BCA reagent interacted strongly with chlorpromazine, the penicillins, vitamin C, and paracetamol and the mode of interference varied with the test substance. The chlorpromazine produced turbidity and an atypical color. The penicillins show a slow but normal color response while vitamin C and paracetamol gave an immediate and intense response.

  13. Activation of Aromatic C-C Bonds of 2,2'-Bipyridine Ligands.

    Fombona, Sergio; Espinal-Viguri, Maialen; Huertos, Miguel A; Díaz, Jesús; López, Ramón; Menéndez, M Isabel; Pérez, Julio; Riera, Lucía


    4,4'-Disubstituted-2,2'-bipyridine ligands coordinated to Mo(II) and Re(I) cationic fragments become dearomatized by an intramolecular nucleophilic attack from a deprotonated N-alkylimidazole ligand in cis disposition. The subsequent protonation of these neutral complexes takes place on a pyridine carbon atom rather than at nitrogen, weakening an aromatic C-C bond and affording a dihydropyridyl moiety. Computational calculations allowed for the rationalization of the formation of the experimentally obtained products over other plausible alternatives.

  14. Multifaceted Strategy for the Synthesis of Diverse 2,2'-Bithiophene Derivatives

    Stanisław Krompiec


    Full Text Available New catalytically or high pressure activated reactions and routes, including coupling, double bond migration in allylic systems, and various types of cycloaddition and dihydroamination have been used for the synthesis of novel bithiophene derivatives. Thanks to the abovementioned reactions and routes combined with non-catalytic ones, new acetylene, butadiyne, isoxazole, 1,2,3-triazole, pyrrole, benzene, and fluoranthene derivatives with one, two or six bithiophenyl moieties have been obtained. Basic sources of crucial substrates which include bithiophene motif for catalytic reactions were 2,2'-bithiophene, gaseous acetylene and 1,3-butadiyne.

  15. Superconductivity in 2-2-3 system Y2Ba2Cu2O(8+delta)

    Joshi, H. H.; Baldha, G. J.; Jotania, R. B.; Joshi, S. M.; Mohan, H.; Pandya, P. B.; Pandya, H. N.; Kulkarni, R. G.


    Researchers synthesized a new high T(sub c) 2-2-3 superconductor Y2Ba2Cu3O(8+delta) by a special preparation technique and characterized it by ac-susceptibility measurements. Diamagnetism and Meissner effect sets in at low fields and superconducting transition onsets at 90 K. The systematic investigation of the real and imaginary components of ac-susceptibility as a function of temperature and applied ac magnetic field reveals that the magnetic behavior is that of a granular type superconductor.

  16. Bis(μ-carboxyl-atoethyl-phospho-nato)bis-[aqua-(2,2'-bipyridine)manganese(II)].

    Ying, Shao-Ming; Chen, Yun; Luo, Qiu-Yan; Xv, Ya-Ping; Liu, Dong-Sheng


    The title compound, [Mn(2)(HO(3)PCH(2)CH(2)COO)(2)(C(8)H(8)N(2))(2)(H(2)O)(2)], was obtained by hydro-thermal synthesis. The manganese(II) ions are six-coordinate and are linked by two 2-carboxy-ethyl-phospho-nate ligands, forming a centrosymmetric dimer. The Mn ions adopts a distorted octahedral coordination geometry. The dimers are further linked by O-H⋯O hydrogen bonds and π-π stacking inter-actions [centroid-centroid distance 4.2754 (4) Å].

  17. R&D activities of tritium technologies on Broader Approach in Phase 2-2

    Isobe, Kanetsugu, E-mail:; Kawamura, Yoshinori; Iwai, Yasunori; Oyaidzu, Makoto; Nakamura, Hirofumi; Suzuki, Takumi; Yamada, Masayuki; Edao, Yuki; Kurata, Rie; Hayashi, Takumi; Yamanishi, Toshihiko


    Highlights: • R&D activities of tritium technology on BA were introduced. • Representative results in each task were explained. • Future plan of this activity was introduced. - Abstract: Activities on Broader Approach (BA) were started in 2007. In Phase 2-2, many R&Ds, development of tritium accountancy technology, development of basic tritium safety research and tritium durability test, were implemented successfully by JAEA and Japanese Universities. In Phase 2-3, new collaborative study for tritium measurement and new R&D activities for JET ILW are started. R&D activities on BA have continued in Phase 2-3 (2014–2016).

  18. catena-Poly[[diaqua(2,2′-bipyridine-κ2N,N′nickel(II]-μ-biphenyl-2,2′-dicarboxylato-κ2O:O′

    Xian-Chun Niu


    Full Text Available In the title compound, [Ni(C14H8O4(C10H8N2(H2O2]n, the NiII atom is coordinated in a slightly distorted octahedral geometry by two water molecules, two N atoms from a 2,2′-bipyridine ligand and two O atoms from the carboxylate groups of two 2,2′-biphenyldicarboxylate (2,2′-dpa ligands. The 2,2′-dpa ligand acts as a bridge between neighbouring NiII atoms, forming one-dimensional coordination polymers along [100]. The coordinated water molecules form hydrogen bonds to the carboxylate O atoms of 2,2′-dpa within the same coordination polymer, and one O—H...π interaction is also formed to 2,2′-dpa.

  19. Electrochemistry of interaction of 2-(2-nitrophenyl)-benzimidazole derivatives with DNA.

    Catalán, Mabel; Alvarez-Lueje, Alejandro; Bollo, Soledad


    In this study the interaction between new benzimidazole molecules, 2-(2-nitrophenyl)-1H-benzimidazole (NB) and N-benzoyl-2-(2-nitrophenyl)-benzimidazole (BNB), with dsDNA and ssDNA was assessed at pH 7.4. Using differential pulse voltammetry at glassy carbon electrode, both molecules were electrochemically reduced due to the presence of a nitro group in their structures. When DNA was added to the solution, the electrochemical signal of NB and BNB decreased and shifted to more negative potentials. The interaction mode was electrostatic when ionic strength was low. Under this condition DNA-nitro complexes were characterized and binding constant values of 8.22 x 10(4)M(-1) and 3.08 x 10(6)M(-1) for NB and BNB with dsDNA were determined. On the other hand, only NB was able to interact when a high concentration of NaCl was used. Finally, a glassy carbon electrode modified with carbon nanotubes and DNA was tested in order to determine the nitrocompound in solution. The electrochemical reduction of the nitrocompound adsorbed on GCE/CHIT-CNT/DNA was used as an analytical signal. Using 10 min as accumulation time, a linear dependence was observed between 20 and 80 microM nitrocompound concentrations and the electrode response. Detection and quantification limits in the range of microM were determined.

  20. Numerical simulation of the $\\mathcal{N}=(2,2)$ Landau-Ginzburg model

    Kamata, Syo


    The two-dimensional $\\mathcal{N}=(2,2)$ Wess-Zumino (WZ) model with a cubic superpotential is numerically studied with a momentum-cutoff regularization that preserves supersymmetry. A numerical algorithm based on the Nicolai map is employed and the resulting configurations have no autocorrelation. This system is believed to flow to an $\\mathcal{N}=(2,2)$ superconformal field theory (SCFT) in the infrared (IR) that consists of a pair of $\\mathcal{N}=2$ minimal $A_2$ models. From a finite-size scaling analysis of the susceptibility of the scalar field in the WZ model, we determine $1-h-\\Bar{h}=0.616(25)(13)$ for the conformal dimensions $h$ and $\\Bar{h}$, while $1-h-\\Bar{h}=0.666...$ for the pair of $A_2$ models. We also measure the central charge in the IR region from a correlation function between conserved supercurrents and obtain $c=1.09(14)(31)$ ($c=1$ for the $A_2$ model). These results are consistent with the conjectured emergence of $A_2$ models, and at the same time demonstrate that numerical studies c...

  1. ARTICLES: Structural Characterization and Thermal Properties of 1-Amino-1-ethylamino-2,2-dinitroethylene

    Xu, Kang-zhen; Zhao, Feng-qi; Wang, Feng; Wang, Han; Luo, Jin-an; Hu, Rong-zu


    1-amino-1-ethylamino-2,2-dinitroethylene (AEFOX-7) was synthesized by the reaction of 1,1-diamino-2,2-dinitroethylene (FOX-7) and ethylamine aqueous solution at 92 °C. The theoretical investigation on AEFOX-7 was carried out by B3LYP/6-311++G** method. The IR frequencies and NMR chemical shifts were performed and compared with the experimental results. The thermal behavior of AEFOX-7 was studied with differential scanning calorimetry and thermal gravity-derivative thermogravimetry methods, and can be divided into a melting process and an exothermic decomposition process. The enthalpy, apparent activation energy and pre-exponential factor of the exothermic decomposition reaction were obtained as 374.88 kJ/mol, 169.7 kJ/mol, and 1019.24 s-1, respectively. The critical temperature of thermal explosion of AEFOX-7 is 145.2 °C. The specific heat capacity of AEFOX-7 was determined with micro-DSC method and theoretical calculation method, and the molar heat capacity is 214.50 J/(mol K) at 298.15 K. The adiabatic time-to-explosion of AEFOX-7 was calculated to be a certain value between 1.38-1.40 s. The thermal stability of AEFOX-7 is much lower than that of FOX-7.

  2. Atmospheric carbon dioxide concentrations before 2.2 billion years ago

    Rye, R.; Kuo, P. H.; Holland, H. D.


    The composition of the Earth's early atmosphere is a subject of continuing debate. In particular, it has been suggested that elevated concentrations of atmospheric carbon dioxide would have been necessary to maintain normal surface temperatures in the face of lower solar luminosity in early Earth history. Fossil weathering profiles, known as palaeosols, have provided semi-quantitative constraints on atmospheric oxygen partial pressure (pO2) before 2.2 Gyr ago. Here we use the same well studied palaeosols to constrain atmospheric pCO2 between 2.75 and 2.2 Gyr ago. The observation that iron lost from the tops of these profiles was reprecipitated lower down as iron silicate minerals, rather than as iron carbonate, indicates that atmospheric pCO2 must have been less than 10(-1.4) atm--about 100 times today's level of 360 p.p.m., and at least five times lower than that required in one-dimensional climate models to compensate for lower solar luminosity at 2.75 Gyr. Our results suggest that either the Earth's early climate was much more sensitive to increases in pCO2 than has been thought, or that one or more greenhouse gases other than CO2 contributed significantly to the atmosphere's radiative balance during the late Archaean and early Proterozoic eons.

  3. Anomaly and Sign problem in $\\mathcal{N}=(2,2)$ SYM on Polyhedra : Numerical Analysis

    Kamata, Syo; Misumi, Tatsuhiro; Ohta, Kazutoshi


    We investigate the two-dimensional $\\mathcal{N}=(2,2)$ supersymmetric Yang-Mills (SYM) theory on the discretized curved space (polyhedra). We first revisit that the number of supersymmetries of the continuum $\\mathcal{N}=(2,2)$ SYM theory on any curved manifold can be enhanced at least to two by introducing an appropriate $U(1)$ gauge background associated with the $U(1)_{V}$ symmetry. We then show that the generalized Sugino model on the discretized curved space, which was proposed in our previous work, can be identified to the discretization of this SUSY enhanced theory, where one of the supersymmetries remains and the other is broken but restored in the continuum limit. We find that the $U(1)_{A}$ anomaly exists also in the discretized theory as a result of an unbalance of the number of the fermions proportional to the Euler characteristics of the polyhedra. We then study this model by using the numerical Monte-Carlo simulation. We propose a novel phase-quench method called "anomaly-phase-quenched approxim...

  4. COMPTEL all-sky imaging at 2.2 MeV

    McConnell, M.; Ryan, J. [University of New Hampshire, Durham, New Hampshire (United States); Fletcher, S. [Los Alamos National Laboratory, Los Alamos, New Mexico (United States); Bennett, K.; van Dijk, R. [Astrophysics Division, ESTEC, Noordwijk (The Netherlands); Bloemen, H.; Hermsen, W. [SRON-Utrecht, Utrecht (The Netherlands); Diehl, R.; Schoenfelder, V.; Strong, A. [Max Planck Institute (MPE), Garching (Germany)


    It is now generally accepted that accretion of matter onto a compact object (white dwarf, neutron star or black hole) is one of the most efficient processes in the universe for producing high energy radiations. Measurements of the {gamma}-ray emission will provide a potentially valuable means for furthering our understanding of the accretion process. Here we focus on neutron capture processes, which can be expected in any situation where energetic neutrons may be produced and where the liberated neutrons will interact with matter before they decay (where they have a chance of undergoing some type of neutron capture). Line emission at 2.2 MeV, resulting from neutron capture on hydrogen, is believed to be the most important neutron capture emission. Observations of this line in particular would provide a probe of neutron production processes (i.e., the energetic particle interactions) within the accretion flow. Here we report on the results of our effort to image the full sky at 2.2 MeV using data from the {ital COMPTEL} experiment on the {ital Compton Gamma-Ray Observatory} ({ital CGRO}). {copyright} {ital 1997 American Institute of Physics.}

  5. Crystal Structure of Tris(2,2'-bipyridine)nickel (Ⅱ) Tetrachlorozincate

    林善火; 王志奎; 张百合; 胡怀明; 黄锦顺


    A bimetallic complex Ni[C10H8N2]3[ZnCl4] has been synthesized and its crystal structure determined at room temperature. The complex crystallizes in the trigonal system, space group R3c, with a = 13.343(2), b = 13.343(2), c =58. 932(12) A, V= 9087(3) A 3, Z = 12, NiZnC30N6CI14H24, Mr=734.30, Dc=1.611 g/cm3, μ= 1. 799 mm-1, F(000)=4464. Least-squares refinement of the structure leads to the agreement factors R1=0. 0278 and wR2=0. 0741 for the observable reflections. The complex consists of discrete tris (2, 2'-bipyridine) nickel (Ⅱ)cation, [Ni-(bipy)3]2+, and tetrachlorozincate anion, [ZnCl4]2-. Each nickel (Ⅱ)atom is six coordinated in an octahedron with six nitrogen atoms of three 2,2'-bipyridine ligands. The mean Ni(Ⅱ)-N bond length is 2. 089(2) A. The zinc(Ⅱ) atom is coordinated with four chloride atoms in tetrahedral geometry. The mean Zn (Ⅱ)- Cl bond length is 2. 264(1) A.

  6. Regulated release of Ca2+ from respiring mitochondria by Ca2+/2H+ antiport.

    Fiskum, G; Lehninger, A L


    Simultaneous measurements of oxygen consumption and transmembrane transport of Ca2+, H+, and phosphate show that the efflux of Ca2+ from respiring tightly coupled rat liver mitochondria takes place by an electroneutral Ca2+/2H+ antiport process that is ruthenium red-insensitive and that is regulated by the oxidation-reduction state of the mitochondrial pyridine nucleotides. When mitochondrial pyridine nucleotides are kept in a reduced steady state, the efflux of Ca2+ is inhibited; when they are in an oxidized state, Ca2+ efflux is activated. These processes were demonstrated by allowing phosphate-depleted mitochondria respiring on succinate in the presence of rotenone to take up Ca2+ from the medium. Upon subsequent addition of ruthenium red to block Ca2+ transport via the electrophoretic influx pathway, and acetoacetate, to bring mitochondrial pyridine nucleotides into the oxidized state, Ca2+ efflux and H+ influx ensued. The observed H+ influx/Ca2+ efflux ratio was close to the value 2.0 predicted for the operation of an electrically neutral Ca2+/2H+ antiport process.

  7. Comprehensive approach to photonics education for technicians, engineers, and scientists in 4+2+2 programs

    Pedrotti, Leno S.; Massa, Nicholas J.; Soulsby, Eric P.; Enderle, John; Roychoudhuri, Chandrasekhar


    This paper outlines a curricular plan for the education of photonics technicians, engineers, and scientists in 4 + 2 + 2 programs. These programs begin at the 9th grade in high school and end either at the 14th grade (4 + 2 programs) with an associate of applied science degree, or at the 16th grade (4 + 2 + 2 programs) with a bachelor of science degrees. Beginning with comprehensive lists of appropriate tasks for photonics technicians - as identified by phonics-related industries - extrapolation is made to specific courses, sequences of courses, and suggested programs. The foundations are set in place first in four-year high school programs, with emphasis on basics in mathematics, science, communications and introductory technology courses. The postsecondary level programs, through the 13th and 14th year, present the breadth and depth of skills required for the development of entry-level photonics technicians. Finally articulated programs from two-year colleges on to four-year colleges are outlined for those who opt to continue on for a bachelor of science degree and who plan to enter the phonics workforce with concentration in electrical engineering and/or optics.

  8. On gl((⌒)2|2)(2)k Current Superalgebra and Twisted Conformal Field Theory

    DING Xiang-Mao; WANG Gui-Dong; WANG Shi-Kun


    Motivated by the recently discovered hidden symmetry of the type ∏B Green-Schwarz superstring on certain background, the non-semisimple Kac-Moody twisted superalgebra gl((⌒)2|2)(2)k is investigated by means of the vector coherent state method and boson-fermion realization. The free field realization of the twisted current superalgebra at general level k is constructed. The corresponding Conformal Field Theory (CFT) has zero central charge. According to the classification theory, this CFT is a nonunitary field theory. After projecting out a U(1) factor and an outer automorphism operator, we get the free field representation of psl((⌒)2|2)(2)k, which is the algebra of gl((⌒)2|2)(2)k modulo the Z4-outer automorphism, the CFT has central charge -2.

  9. New Developments at the ALS High-Pressure Beamline 12.2.2

    Kunz, M.; MacDowell, A. A.; Yan, J.; Beavers, C. C. G.; Doran, A.; Williams, Q. C.


    ALS-beamline 12.2.2 celebrated its 10-year anniversary as a beamline collaboratively operated by the ALS and COMPRES. The anniversary coincided with a major rebuild and expansion of its capabilities for in-situ high-pressure and high-temperature X-ray diffraction. A rebuild of the 12.2.2 laser heating table was completed and commissioned in the past year. The new design relies on a vertically positioned small (~1m x 1m) breadboard that is placed perpendicularly to the incident X-ray beam next to the sample stage. Upstream and downstream viewing-, IR-laser and pyrometry-optics are mounted on opposite surfaces of the breadboard. On-line ruby fluorescence optics including a blue diode laser are also mounted on the upstream surface. The much reduced dimensions of the design lead to smaller mechanical lever arms and thus to a significant suppression of vibrations. This was confirmed in the commissioning phase with high-quality optical images (~ 2 μm resolution) as well as a very stable hotspot in DAC samples. A further optimized pyrometry code was cross-calibrated against thermal expansions of Pt and Ta, and was found to agree with those values within experimental uncertainties. Pyrometry relies on imaging the full hot-spot onto a spectrometer and combining the thus obtained average temperature with an intensity map collected at 700 nm to produce a temperature contour map of the entire sample chamber. Besides axial laser heating, double-sided radial laser heating is also being developed and commissioned. The X-ray source of 12.2.2 makes it an ideal station to focus on high-pressure single crystal diffraction. The present set-up operates parasitically with a single rotation axis on the in-situ laser heating powder diffraction sample stage in concert with a fast (15 fps) amorphous silicon/diode array detector. Although this set-up poses limitations with respect to accessible reciprocal space, high pressure single crystal structure solution and refinements of organic

  10. Comparison of the structure of (E)-2-(2-benzylidenehydrazinylidene)quinoxaline with those of its chloro- and bromobenzylidene analogues.

    Gomes, Ligia Rebelo; Low, John Nicolson; Rodrigues, Ana S M C; Wardell, James L; de Souza, Marcus V N; Noguiera, Thais C M; Pinheiro, Alessandra C


    (E)-2-(2-Benzylidenehydrazinylidene)quinoxaline, C₁₅H₁₂N₄, crystallized with two molecules in the asymmetric unit. The structures of six halogen derivatives of this compound were also investigated: (E)-2-[2-(2-chlorobenzylidene)hydrazinylidene]quinoxaline, C₁₅H₁₁ClN₄; (E)-2-[2-(3-chlorobenzylidene)hydrazinylidene]quinoxaline, C₁₅H₁₁ClN₄; (E)-2-[2-(4-chlorobenzylidene)hydrazinylidene]quinoxaline, C₁₅H₁₁ClN₄; (E)-2-[2-(2-bromobenzylidene)hydrazinylidene]quinoxaline, C₁₅H₁₁BrN₄; (E)-2-[2-(3-bromobenzylidene)hydrazinylidene]quinoxaline, C₁₅H₁₁BrN₄; (E)-2-[2-(4-bromobenzylidene)hydrazinylidene]quinoxaline, C₁₅H₁₁BrN₄. The 3-Cl and 3-Br compounds are isomorphous, as are the 4-Cl and 4-Br compounds. In all of these compounds, it was found that the supramolecular structures are governed by similar predominant patterns, viz. strong intermolecular N-H...N(pyrazine) hydrogen bonds supplemented by weak C-H∙∙∙N(pyrazine) hydrogen-bond interactions in the 2- and 3-halo compounds and by C-H∙∙∙Cl/Br interactions in the 4-halo compounds. In all compounds, there are π-π stacking interactions.

  11. Planar geometry of 4-substituted-2,2'-bipyridines synthesized by Sonogashira and Suzuki cross-coupling reactions

    Luong Thi, T. T., E-mail:; Nguyen Bich, N.; Nguyen, H. [Hanoi National University of Education, Chemistry Department (Viet Nam); Van Meervelt, L., E-mail: [KU Leuven, Chemistry Department (Belgium)


    Two 4-substituted 2,2'-bipyridines, namely 4-(ferrocenylethynyl)-2,2'-bipyridine (I) and 4-ferrocenyl-2,2'-bipyridine (II) have been synthesized and fully characterized via single-crystal X-ray diffraction and {sup 1}H and {sup 13}C NMR analyses. The π-conjugated system designed from 2,2'-bipyridine modified with the ferrocenylethynyl and ferrocenyl groups shows the desired planarity. In the crystal packing of I and II, the molecules arrange themselves in head-to-tail and head-to-head motifs, respectively, resulting in consecutive layers of ferrocene and pyridine moieties.

  12. Well-defined 2:1 and 2:2 arylcopper-copper bromide aggregates and selective biaryl formation

    Koten, G. van; Janssen, M.D.; Corsten, M.A.; Spek, A.L.; Grove, D.M.


    Reaction of tetranuclear [Li4(C6H4CH2NMe2-2)4] (1) with 4/3 equiv of the copper(I) arenethiolate [Cu3(SC6H4NMe2-2)3] (2) results in the quantitative formation of the arylcopper compound [Cu4(C6H4CH2NMe2-2)4] (3) and the lithium arenethiolate [Li(SC6H4NMe2-2)]n (4). The arylcopper species 3 is a yell

  13. Theoretical stusy of the reaction between 2,2',4' - trihydroxyazobenzene-5-sulfonic acid and zirconium

    Fletcher, Mary H.


    Zirconium reacts with 2,2',4'-trihydroxyazobenzene-5-sulfonic acid in acid solutions to Form two complexes in which the ratios of dye to zirconium are 1 to 1 and 2 to 1. Both complexes are true chelates, with zirconium acting as a bridge between the two orthohydroxy dye groups. Apparent equilibrium constants for the reactions to form each of the complexes are determined. The reactions are used as a basis for the determination of the active component in the dye and a graphical method for the determination of reagent purity is described. Four absorption spectra covering the wave length region from 350 to 750 mu are given, which completely define the color system associated with the reactions in solutions where the hydrochloric acid concentration ranges from 0.0064N to about 7N.

  14. Structure and Dynamics of [PF$_6$][P$_{1,2,2,4}$] from Molecular Dynamics Simulations

    Carignano, Marcelo A


    Diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate, [PF$_6$][P$_{1,2,2,4}$], is an organic ionic plastic crystal with potential uses as a solid electrolyte in storage and light harvesting devices. In this work we present a molecular dynamics simulation study for this material covering an extended temperature range, from 175 K to 500 K. The simulations predicts a transition from the crystalline to a {\\em semi} plastic phase at 197 K, the onset of cation jump-like rotations at 280 K, a third transition at 340 K to a {\\em full} plastic phase and melting to 450 K. Overall, the simulations show a good agreement with the experimental findings providing a wealth of detail in the structural and dynamic properties of the system.

  15. Spectroscopic study and structure of ( E)-2-[(2-chlorobenzylimino)methyl]methoxyphenol

    Ünver, Hüseyin; Yıldız, Mustafa; Özay, Hava; Durlu, Tahsin Nuri


    ( E)-2-[(2-Chlorobenzylimino)methyl]methoxyphenol has been synthesized from the reaction of 2-hydroxy-3-methoxy-1-benzaldehyde( o-vanillin) with 2-chlorobenzylamine. The title compound has been characterized by using elemental analysis, FT-IR, 1H NMR, 13C NMR and UV-vis spectroscopic techniques. The crystal structure of the title compound has also been examined cyrstallographically. It crystallizes in the orthorhombic space group Pbca with unit cell parameters: a = 7.208(1) Å, b = 13.726(2) Å, c = 27.858(4) Å, V = 2756.0(1) Å 3, Dc = 1.18 g cm -3 and Z = 8. The crystal structure was solved by direct methods and refined by full-matrix least squares to a find R = 0.046 for 2773 observed reflections.

  16. Crystal structure of 2,2-di-chloro-1-(piperidin-1-yl)ethanone.

    Schwierz, Markus; Görls, Helmar; Imhof, Wolfgang


    In the title compound, C7H11Cl2NO, the piperidine ring shows a chair conformation and the bond-angle sum at the N atom is 359.9°. The H atom of the di-chloro-methyl group is in an eclipsed conformation with respect to the carbonyl group (H-C-C=O = -5°). In the crystal, inversion dimers are linked by pairs of C-H⋯O hydrogen bonds between the di-chloro-methyl group and the carbonyl O atom, which generate R 2 (2)(8) loops. The dimers are linked into a ladder-like structure propagating in the [100] direction by short O⋯Cl [3.1084 (9) Å] contacts.

  17. Unexpected hydrodeiodo Sonogashira-Heck-Casser coupling reaction of 2,2'-diiodobiphenyls with acetylenes.

    Chou, Meng-Yen; Mandal, Ashis Baran; Leung, Man-kit


    2,2'-Diiodobiphenyl-4,4'-dicarboxylic acid dimethyl ester (3) undergoes either a ring-closure reaction with phenylacetylene to give 4 or hydrodeiodo phenylethynylation to give 5 under the catalytic conditions of Pd(OAc)(2)/CuI/phosphine in amines. In these reactions, the amine and the phosphine ligands play important roles in controlling the reactivity. Among the ligands we used, tris(o-tolyl)phosphine is the best ligand for hydrodeiodo phenylethynylation, while the bidentate phosphine ligand retards both of the reactions. On the basis of our results, we propose that 5 is formed through a fast hydrodeiodination, followed by a Sonogashira phenylethynylation. The results of the deuterium labeling experiments show that proton exchange between the acetylenic proton and the alkyl protons of amine occurs effectively under the reaction conditions. In addition, the hydrogen that replaces the iodide in the hydrodeiodination process arises mainly from the acetylenic proton.

  18. Preparation and properties of SrBi2.2Ta2O9 thin film

    WANG Wen; JIA De-chang; ZHOU Yu


    SrBi2.2Ta2O9(SBT) thin film with thickness of 2 μm was successfully prepared by sol-gel method, using strontium acetate semihydrate [Sr(CH3COO)2·1/2H2O] and bismth subnitrate [BiO(NO3)], and tantalum ethoxide [Ta(OCH2CH3)5] as source materials, glacial acetic and ethylene glycol as solvents. The X-ray diffraction(XRD) and transmission electron microscope(TEM) results indicate that SBT layer-perovskite phase obtained has to be single phase, SBT thin film is formed after being annealed at 800 ℃ for 1 min. The typical hysteresis loop of SBT thin film on Pt/Ti/SiO2/Si is obtained, and the measured polarization value of the SBT thin film is 4.2 μC/cm2.

  19. Tetraethylammonium (2,2′-bipyridinetetracyanidocobaltate(III sesquihydrate acetonitrile solvate

    Ganna Lyubartseva


    Full Text Available The title complex, (C8H20N[Co(CN4(C10H8N2]·CH3CN·1.5H2O, consists of tetraethyl ammonium cations, mononuclear [CoIIIbpy(CN4]− anions and uncoordinated water and acetonitrile molecules. The CoIII atom is six-coordinated by two 2,2′-bipyridine (bpy N atoms and four cyanide C atoms in a distorted octahedral geometry. The acute bite angle of the chelating bpy [82.28 (8°] is the main factor accounting for this distortion. In addition, the tetraethylammonium cation is significantly disordered [occupancy ratio 0.611 (3:0.389 (3]. The presence of water molecules, one of which is disordered over two positions about an inversion center, results in the formation of a network of O—H...N hydrogen bonds involving the cyanide N atoms.

  20. Theoretical and Experimental Studies on the Reaction Mechanism of Cl2+I2=2ICl

    YANG Guo-Ying; YUAN Li-Xia; SUN De-Sheng; WANG Zun-Yao; JIANG Tao


    The gas phase reaction mechanism of Cl2 + I2 = 2ICI has been theoretically investigated by DFT method at the B3LYP/3-21G* level. Transition states of three reaction channels were consequently given. The results indicate that in the title reaction the least activation energy of bi-molecular reaction was smaller than the dissociation energies of I2 and Cl2, and thus the reaction mechanism was the course of molecule-molecule interaction at low reaction rate. If other factors such as illumination were taken into account, I2 could dissociate into I atoms and then react with Cl2,or Cl2 dissociates into Cl atoms and reacts with I2. These were photochemical reactions with high reaction speed. The theoretical results were further validated with absorbance measurement at 516 nm.

  1. Temperature Dependence of Electron Spin Relaxation of 2,2-diphenyl-1-picrylhydrazyl in Polystyrene

    Meyer, Virginia; Eaton, Sandra S.; Eaton, Gareth R.


    The electron spin relaxation rates for the stable radical DPPH (2,2-diphenyl-1-picrylhydrazyl) doped into polystyrene were studied by inversion recovery and electron spin echo at X-band and Q-band between 20 and 295 K. At low concentration (340 μM, 0.01%) spin-lattice relaxation was dominated by the Raman process and a local mode. At high concentration (140 mM, 5%) relaxation is orders of magnitude faster than at the lower concentration, and 1/T1 is approximately linearly dependent on temperature. Spin lattice relaxation rates are similar at X-band and Q-band. The temperature dependence of spin echo dephasing was faster at about 140 K than at higher or lower temperatures, which is attributed to a wagging motion of the phenyl groups. PMID:23565040

  2. 1-Amino-1-hydrazino-2,2-dinitroethene and corresponding salts: synthesis, characterization, and thermolysis studies.

    Gao, Haixiang; Joo, Young-Hyuk; Parrish, Damon A; Vo, Thao; Shreeve, Jean'ne M


    Synthesis, characterization, and thermolysis studies of 1-amino-1-hydrazino-2,2-dinitroethene (2) and salts thereof are reported. These compounds have been fully characterized by IR and NMR spectroscopy, elemental analysis, differential scanning calorimetry (DSC), density, and impact sensitivity measurements. Compound 2 decomposes at 124.5 °C (DSC) and the salts decompose over the range 138.6-181.6 °C, thus showing higher thermostability. The calculated detonation pressures (P) for these salts range from 27.2 to 37.8 GPa, and detonation velocities (vD) fall between 8424 to 9482 m s(-1); these properties make them competitive energetic materials. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Dark matter direct detection rate in a generic model with micrOMEGAs_2.2

    Bélanger, G.; Boudjema, F.; Pukhov, A.; Semenov, A.


    We present a new module of the micrOMEGAs package for the calculation of WIMP-nuclei elastic scattering cross sections relevant for the direct detection of dark matter through its interaction with nuclei in a large detector. With this new module, the computation of the direct detection rate is performed automatically for a generic model of new physics which contains a WIMP candidate. This model needs to be implemented within micrOMEGAs 2.2. Program summaryProgram title: micrOMEGAs2.2 Catalogue identifier: ADQR_v2_2 Program summary URL: Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, No. of lines in distributed program, including test data, etc.: 206 949 No. of bytes in distributed program, including test data, etc.: 2 245 230 Distribution format: tar.gz Programming language: C and Fortran Computer: PC, Alpha, Mac Operating system: UNIX (Linux, OSF1, Darwin, Cygwin) RAM: 17 MB depending on the number of processes required Classification: 1.9, 11.6 Catalogue identifier of previous version: ADQR_v2_1 Journal reference of previous version: Comput. Phys. Comm. 177 (2007) 894 Does the new version supersede the previous version?: Yes Nature of problem: Calculation of the relic density and of direct and indirect detection rates of the lightest stable particle in a generic new model of particle physics. Solution method: In numerically solving the evolution equation for the density of darkmatter, relativistic formulae for the thermal average are used. All tree-level processes for annihilation and coannihilation of new particles in the model are included. The cross-sections for all processes are calculated exactly with CalcHEP after definition of a model file. Higher-order QCD corrections to Higgs couplings to quark pairs are included. The coefficients of the effective Lagrangian which describes the

  4. 2,2,6,6-Tetrakis(biphenyl-2-yl-4,4,8,8-tetramethylcyclotetrasiloxane

    Erik P. A. Couzijn


    Full Text Available The title compound, [–Si(C12H92OSi(CH32O–]2, was obtained unintentionally as the product of an attempted crystallization of caesium bis(biphenyl-2,2′-diylfluorosilicate from dimethylformamide. In the crystal, the molecule is located on an inversion center and the siloxane ring adopts a twist-chair conformation with the two dimethyl-substituted Si atoms lying 0.7081 (5 Å out of the plane defined by the two bis(biphenyl-2-yl-substituted Si atoms and the four O atoms. In each Si(C12H92 unit, the orientation of one terminal phenyl ring relative to the phenylene ring of the other biphenyl moiety suggests a parallel displaced π–π stacking interaction [centroid distance = 4.2377 (11 Å and dihedral angle = 15.40 (9°].

  5. Experimental and theoretical rearrangement of N-acyl-2,2-dimethylaziridines in acidic medium

    Madiha Kamoun Mhiri; Firas Aboumessaad; Mohamed Lotfi Efrit; Youssef Arfaoui; Néji Besbes


    The acid isomerization of N-acyl-2,2-dimethylaziridines 1 in concentrated sulfuric acid at room temperature leads to oxazolines 2 but the neutral hydrolysis of 1 in pure water at room temperature leads to amidoalcohols 3. However, the use of aqueous solutions of H2SO4 at different concentrations at room temperature leads to a mixture of oxazolines 2, amidoalcohols 3 and allylamides 4 with yields depending on the acidity of the medium and the nature of the acyl group. A mechanism has been suggested to explain the formation of these three products. DFT calculations employing the Gaussian 09 program with DFT/B3LYP methods and 6-311++G(2d,2p) basis set were carried out which gave the most stable geometry as well as their atomic charge distributions of compounds 1-4.

  6. Selective Synthesis of [2+2] Macrocyclic Schiff Bases from Chiral 1,4-Diamines

    ZHU Hai-Bin; HU Da-Hua; DONG Hua-Ze; LI Gen-Xi; GOU Shao-Hua


    [2+2] macrocyclic Schiff bases of three kinds have been synthesized from chiral 1,4-diamines by use of different methods. Macrocyclic Schiff bases 1a-1c have been selectively obtained based on a non-templated dilution method from chiral 1,4-diamines a-c and dialdehyde DA1, whereas macrocycles 2a-2c have been selectively produced from reaction of diamines a-c and dialdehyde DA2 in the presence of boric acid as templates. Macrocyclic Schiff bases 3a-3c have been afforded in high selectivity from diamines a-c and dialdehyde DA3 by means of sodium-template. All the titled compounds have been confirmed by 1H NMR and ESI-MS analyses.

  7. Instrumentation and model development for the Proven 2.2 kW wind turbine

    Lloyd, S.H.; Infield, D.G. [Loughborough University (United Kingdom). Dept. of Electronic and Electrical Engineering


    This paper gives details of the work done during the first phase of a 3-year project, the aims of which are to design, develop and build a controller for optimum load matching a small variable speed wind turbine. The Proven (WT2200) 2.2kW turbine is a three bladed passive pitching and coning turbine which operates downwind with passive yawning and uses a permanent magnet three phase generator. The control of the rotor speed will result in a maximisation of the energy yield and will limit transient loads on the rotor and drive train. To design a controller for the load the characteristics of the turbine generator and drive train must first be determined and a mathematical model derived. It is envisaged that the controller will also allow export of electricity to the local grid through a rectifier/inverter stage. A simple model is presented here and comparisons made with experimental results. (author)

  8. Observation of Pt-{10 0}-p(2 ? 2)-O reconstruction by an environmental TEM

    Hengbo Li; Wentao Yuan; Ying Jiang; Zhengfei Zhang; Ze Zhang; Yong Wang n


    The surface structure of noble metal nanoparticles usually plays a crucial role during the catalytic process in the fields of energy and environment. It has been studied extensively by surface analytic methods, such as scanning tunneling microscopy. However, it is still challenging to secure a direct observation of the structural evolution of surfaces of nanocatalysts in reaction (gas and heating) conditions at the atomic scale. Here we report an in-situ observation of atomic reconstruction on Pt {100} surfaces exposed to oxygen in an environmental transmission electron microscope (TEM). Our high-resolution TEM images revealed that Pt-{100}-p(2 ? 2)-O reconstruction occurs during the reaction between oxygen atoms and{100} facets. A reconstruction model was proposed, and TEM images simulated according to this model with different defocus values match the experimental results well.

  9. 2,2-dinitro-1,3-bis-nitrooxy-propane (NPN): A new energetic plasticizer

    Wingborg, Niklas; Eldsaeter, Carina [Swedish Defence Research Agency, FOI, SE-147 25 Tumba (Sweden)


    A new energetic plasticizer, 2,2-dinitro-1,3-bis-nitrooxy-propane (NPN), has been characterized. Its high oxygen balance, +12.5%, and low glass transition temperature, -81.5 C (midpoint), makes it very attractive as an energetic plasticizer in solid propellants. The ability of NPN to lower the glass transition temperature and viscosity of uncured PolyNIMMO has been studied and compared to other energetic plasticizers, such as BDNPA/F and butyl-NENA. NPN has a similar plasticizing effect as butyl-NENA, both on depressing the glass transition temperature and lowering the viscosity. To increase the poor thermal stability of NPN, several conventional nitrocellulose/nitroglycerine stabilizers were evaluated. Further work is however needed to find a more effective stabilizer. (Abstract Copyright [2002], Wiley Periodicals, Inc.)

  10. Ultrafast excited state dynamics of tris-(2,2'-bipyridine) Ruthenium (II)

    Yeh, Alvin T.W. [Univ. of California, Berkeley, CA (United States)


    Time resolved anisotropy measurements and time dependent transient absorption measurements are used to study the evolution of the photoexcited Franck-Condon state to the formation of the long-lived triplet metal-to-ligand charge-transfer (3MLCT) state in tris-(2,2’-bipyridine) ruthenium. [Ru(bpy)3]2+ represents a large class of inorganic compounds with interesting and potentially applicable photophysical properties. These compounds have generated much interest in the inorganic chemistry community because their photophysical properties are easily manipulated by synthetic chemistry methods. However, little remains known about the processes which govern the evolution horn initial photoexcitation to the formation of the long-lived excited state.

  11. Computational Studies on 2(2-Hydroxyphenyl-N-phenyl Nitrone, Spectroscopic Investigation.

    R. Kumutha


    Full Text Available The title compound 2(2-Hydroxyphenyl-N-phenyl Nitrone (2HPNPN was synthesized and characterized by FT-IR, FT-Raman spectral analysis. The molecular geometry, harmonic vibrational frequencies and bonding features of the title compound in the ground state are computed at three parameter hybrid functional Lee-Yang-parr/6-311++G(d,p levels of theory. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA following the scaled quantum mechanical force field methodology (SQMF. Finally, the calculations are applied to simulated FT-IR and FT-Raman spectra of the title compound which show good agreement with observed spectra.

  12. Strain effects on optical polarisation properties in(11(2)2)plane GaN films

    Hao Guo-Dong; Chen Yong-Hai; Fan Ya-Ming; Huang Xiao-Hui; Wang Huai-Bing


    We present the theoretical results of the electronic band structure of wurtzite GaN films under biaxial strains in the(1122)-plane.The calculations are performed by the κ·p perturbation theory approach through using the effectivemass Hamiltonian for an arbitrary direction.The results show that the transition energies decrease with the biaxial strains changing from-0.5% to 0.5%.For films of(11(2)2)-plane,the strains are expected to be anisotropic in the growth plane.Such anisotropic strains give rise to valence band mixing which results in dramatic change in optical polarisation property.The strain can also result in optical polarisation switching phenomena.Finally,we discuss the applications of these properties to the(1122)plane GaN-based light-emitting diode and lase diode.

  13. Android 2.2 VS iOS 4的猜想



    2010年4月8日,苹果iPhone OS4.0发布,两个月后更名为iOS40,iPhone4成为搭载它的第一款手机;在iPhone4发布的两星期前(5月21日),谷歌在I,0大会上正式发布了Android操作系统的2-2版本,代号Froyo(冻酸奶)。现场没有展示使用最新版本系统的产品,但据悉HTCEVO4G、NexusOne、摩托罗拉Droid都将是搭载对象。更有预言,老款Android手机也可以轻松升级至22版。

  14. Synthesis and blue electroluminescent properties of zinc (II) [2-(2-hydroxyphenyl)benzoxazole

    Kim, Won Sam [Department of Chemistry and BPRC, Inje University, Gimhae 621-749 (Korea, Republic of); You, Jung Min [Department of Chemistry and BPRC, Inje University, Gimhae 621-749 (Korea, Republic of); Lee, Burm-Jong [Department of Chemistry and BPRC, Inje University, Gimhae 621-749 (Korea, Republic of)]. E-mail:; Jang, Yoon-Ki [Department of Electrical Engineering, Dong-A University, Busan 604-714 (Korea, Republic of); Kim, Dong-Eun [Department of Electrical Engineering, Dong-A University, Busan 604-714 (Korea, Republic of); Kwon, Young-Soo [Department of Electrical Engineering, Dong-A University, Busan 604-714 (Korea, Republic of)


    This study reports on the properties of organic light-emitting diodes (OLEDs) with zinc (II) [2-(2-hydroxyphenyl)benzoxazole] as a hole-blocking layer. OLEDs devices are prepared in a conventional OLEDs structure (i.e., anode/HTL/EL/HBL/cathode and anode/HTL/HBL/EL/cathode). The luminescence efficiencies and the turn-on voltage are significantly affected by the existence of the hole-blocking layer. This is attributed to an excellent hole-blocking property, which is in turn due to the high HOMO energy level (6.5 eV). The device showed luminous efficiency 2.46 lm/W at 5 V. The maximum luminance of about 10,000 cd/m{sup 2} is obtained, and the turn-on voltage (2.5 V) is affected by the existence of the hole-blocking layer.

  15. 2-(2{prime}-hydroxyphenyl)benzothiazoles, -benzoxazoles, and -benzimidazoles for plastic scintillation applications

    Pla-Dalmau, A. [Fermi National Accelerator Lab., Batavia, IL (United States)


    A new series of fluorescent compounds has been tested as dopants for plastic scintillation applications. Several 2-(2{prime}-hydroxyphenyl)benzothiazole, -benzoxazole, and -benzimidazole derivatives have been prepared and studied in a polystyrene matrix. Each derivative has been added to a styrene solution which has been thermally polymerized. The transmittance, fluorescence, and light yield characteristics of these compounds in polystyrene have been determined. Their emission time distributions have also been measured, and the decay time constants have been calculated from these data. In addition, the doped polystyrene samples have been irradiated to a total dose of 10 Mrad, utilizing a {sup 60}Co source in order to evaluate their susceptibility to radiation-induced damage. 6 figs., 1 tab.

  16. Emission of white light from 2-(2'-hydroxyphenyl) benzothiazole in polymer electroluminescent devices

    Chang, S.M. [Institute of Organic and Polymeric Materials, National Taipei University of Technology, Taipei, Taiwan (China)]. E-mail:; Tzeng, Y.J. [Institute of Organic and Polymeric Materials, National Taipei University of Technology, Taipei, Taiwan (China); Wu, S.Y. [Institute of Organic and Polymeric Materials, National Taipei University of Technology, Taipei, Taiwan (China); Li, K.Y. [Institute of Organic and Polymeric Materials, National Taipei University of Technology, Taipei, Taiwan (China); Hsueh, K.L. [Institute of Organic and Polymeric Materials, National Taipei University of Technology, Taipei, Taiwan (China)


    Single-layer polymer devices that emit bright light from dye dispersed in the polymer matrix are fabricated. The active layer consists only of one polymer layer sandwiched between two electrodes-indium tin oxide and Mg:Ag. 2-(2-hydroxyphenyl) benzothiazole (HBT), a UV absorbent, is synthesized and exhibits bright blue-green fluorescence. Bright white emission is observed when the concentration of the dye in poly(N-vinylcarbazole) (PVK) polymer matrix is adjusted appropriately. The single-layered polymer blended electroluminescent (EL) device (ITO/polymer/Mg/Ag) has a relatively low driving voltage of 8 V. The EL spectrum includes three emission peaks at 420, 530 and 600 nm, representing deep blue, green and red light, respectively. The chromaticity coordinates, as specified by the Commission Internationale de l'Eclairage are (0.34, 0.36)

  17. DFT study of conformational and vibrational characteristics of 2-(2-hydroxyphenyl)benzothiazole molecule

    Pandey, Urmila; Srivastava, Mayuri; Singh, R. P.; Yadav, R. A.


    The conformational and IR and Raman spectral studies of 2-(2-hydroxyphenyl)benzothiazole have been carried out by using the DFT method at the B3LYP/6-311++G** level. The detailed vibrational assignments have been done on the basis of calculated potential energy distributions. Comparative studies of molecular geometries, atomic charges and vibrational fundamentals of all the conformers have been made. There are four possible conformers for this molecule. The optimized geometrical parameters obtained by B3LYP/6-311++G** method showed good agreement with the experimental X-ray data. The atomic polar tensor (APT) charges, Mulliken atomic charges, natural bond orbital (NBO) analysis and HOMO-LUMO energy gap of HBT and its conformers were also computed.

  18. Topologically Twisted $N=(2,2)$ Supersymmetric Yang-Mills Theory on Arbitrary Discretized Riemann Surface

    Matsuura, So; Ohta, Kazutoshi


    We define supersymmetric Yang-Mills theory on an arbitrary two-dimensional lattice (polygon decomposition) with preserving one supercharge. When a smooth Riemann surface $\\Sigma_g$ with genus $g$ emerges as an appropriate continuum limit of the generic lattice, the discretized theory becomes topologically twisted $\\mathcal{N}=(2,2)$ supersymmetric Yang-Mills theory on $\\Sigma_g$. If we adopt the usual square lattice as a special case of the discretization, our formulation is identical with Sugino's lattice model. Although the tuning of parameters is generally required while taking the continuum limit, the number of the necessary parameters is at most two because of the gauge symmetry and the supersymmetry. In particular, we do not need any fine-tuning if we arrange the theory so as to possess an extra global $U(1)$ symmetry ($U(1)_{R}$ symmetry) which rotates the scalar fields.

  19. Tris(2,2′-bipyridinecopper(II pentacyanidonitrosoferrate(II methanol disolvate monohydrate

    Julia A. Rusanova


    Full Text Available The title complex [Cu(C10H8N23][Fe(CN5(NO]·2CH3OH·H2O, consists of discrete [Cu(bpy3]2+ cations (bpy is 2,2′-bipyridine, [Fe(CN5NO]2− anions and solvent molecules of crystallization (two methanol molecules and one water molecules per asymmetric unit. The CuII ion adopts a distorted octahedral environment, coordinated by six N atoms from three bpy ligands. The cation charge is balanced by a nitroprusside counter-anion, which has a slightly distorted octahedral coordination geometry. In the crystal, anions and solvent molecules are involved in O—H...N and O—H...O hydrogen bonds, which form chains along [100]. The cations are located between these chains.

  20. Solid-state polymerisation via [2+2] cycloaddition reaction involving coordination polymers.

    Medishetty, Raghavender; Park, In-Hyeok; Lee, Shim Sung; Vittal, Jagadese J


    Highly crystalline metal ions containing organic polymers are potentially useful to manipulate the magnetic and optical properties to make advanced multifunctional materials. However, it is challenging to synthesise monocrystalline metal complexes of organic polymers and single-phase hybrid materials made up of both coordination and organic polymers by traditional solution crystallisation. This requires an entirely different approach in the solid-state by thermal or photo polymerisation of the ligands. Among the photochemical methods available, [2+2] cycloaddition reaction has been recently employed to generate cyclobutane based coordination polymers from the metal complexes. Cyclobutane polymers have also been integrated into coordination polymers in this way. Recent advancements in the construction of polymeric chains of cyclobutane rings through photo-dimerisation reaction in the monocrystalline solids containing metal complexes, coordination polymers and metal-organic framework structures are discussed here.

  1. Rhodium-Catalyzed Addition of Aryl Boronic Acids to 2,2-Disubstituted Malononitriles.

    Malapit, Christian A; Caldwell, Donald R; Luvaga, Irungu K; Reeves, Jonathan T; Volchkov, Ivan; Gonnella, Nina C; Han, Zhengxu S; Busacca, Carl A; Howell, Amy R; Senanayake, Chris H


    β-Ketonitriles bearing a quaternary carbon at the 2-position were prepared through Rh-catalyzed addition of aryl boronic acids to 2,2-disubstituted malononitriles. In contrast to the previously described transnitrilative cyanation of aryl boronic acids with dialkylmalononitriles, the present reaction avoids retro-Thorpe collapse of the intermediate addition product through the use of a milder base. The reaction was amenable to a variety of aryl boronic acids and disubstituted malononitriles, providing a diverse array of β-ketonitriles. The products could be further derivatized to valuable chiral α,α-disubstituted-β-aminonitriles through addition reactions to the corresponding N-tert-butanesulfinyl imines. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. An inelastic X-ray spectrometer with 2.2 meV energy resolution

    Sinn, H; Alatas, A; Barraza, J; Bortel, G; Burkel, E; Shu, D; Sturhahn, W; Sutter, J P; Toellner, T S; Zhao, J


    We present a new spectrometer at the Advanced Photon Source for inelastic X-ray scattering with an energy resolution of 2.2 meV at an incident energy of 21.6 keV. For monochromatization, a nested structure of one silicon channel cut and one 'artificial' channel cut is used in forward-scattering geometry. The energy analysis is achieved by a two-dimensional focusing silicon analyzer in backscattering geometry. In the first demonstration experiments, elastic scattering from a Plexiglas sup T sup M sample and two dispersion curves in a beryllium single crystal were measured. Based on these data sets, the performance of the new spectrometer is discussed.

  3. Multi-wavelength view of an M2.2 Solar Flare on 26 November 2000

    Chandra, R; Rani, S; Maurya, R A


    In this paper, we present a study of an M2.2 class solar flare of 26 November 2000 from NOAA AR 9236. The flare was well observed by various ground based observatories (ARIES, Learmonths Solar Observatory) and space borne instruments (SOHO, HXRS, GOES) in time interval between 02:30 UT to 04:00 UT. The flare started with long arc-shape outer flare ribbon. Afterwards the main flare starts with two main ribbons. Initially the outer ribbons start to expand with an average speed ($\\sim$ 20 km s$^{-1}$) and later it shows contraction. The flare was associated with partial halo coronal mass ejection (CMEs) which has average speed of 495 km s$^{-1}$. The SOHO/MDI observations show that the active region was in quadrupolar magnetic configuration. The flux cancellation was observed before the flare onset close to flare site. Our analysis indicate the flare was initiated by the magnetic breakout mechanism.

  4. Multi-wavelength view of an M2.2 solar flare on 26 november 2000

    Chandra, R.; Verma, V. K.; Rani, S.; Maurya, R. A.


    In this paper, we present a study of an M2.2 class solar flare of 26 November 2000 from NOAA AR 9236. The flare was well observed by various ground based observatories (ARIES, Learmonths Solar Observatory) and space borne instruments (SOHO, HXRS, GOES) in time interval between 02:30 UT to 04:00 UT. The flare started with long arc-shape outer flare ribbon. Afterwards the main flare starts with two main ribbons. Initially the outer ribbons start to expand with an average speed (∼20 km s-1) and later it shows contraction. The flare was associated with partial halo coronal mass ejection (CMEs) which has average speed of 495 km s-1. The SOHO/MDI observations show that the active region was in quadrupolar magnetic configuration. The flux cancellation was observed before the flare onset close to flare site. Our analysis indicate the flare was initiated by the magnetic breakout mechanism.

  5. Crystal structure of the new hybrid material bis-(1,4-diazo-niabi-cyclo-[2.2.2]octa-ne) di-μ-chlorido-bis-[tetra-chlorido-bis-muthate(III)] dihydrate.

    Chouri, Marwen; Boughzala, Habib


    The title compound bis-(1,4-diazo-niabi-cyclo-[2.2.2]octa-ne) di-μ-chlorido-bis-[tetra-chlorido-bis-muthate(III)] dihydrate, (C6H14N2)2[Bi2Cl10]·2H2O, was ob-tain-ed by slow evaporation at room temperature of a hydro-chloric aqueous solution (pH = 1) containing bis-muth(III) nitrate and 1,4-di-aza-bicyclo-[2.2.2]octane (DABCO) in a 1:2 molar ratio. The structure displays a two-dimensional arrangement parallel to (100) of isolated [Bi2Cl10](4-) bi-octa-hedra (site symmetry -1) separated by layers of organic 1,4-diazo-niabi-cyclo-[2.2.2]octane dications [(DABCOH2)(2+)] and water mol-ecules. O-H⋯Cl, N-H⋯O and N-H⋯Cl hydrogen bonds lead to additional cohesion of the structure.

  6. Synthesis of new N-substituted cyclic imides with an expected anxiolytic activity. XXII. Derivatives of 1-methoxy-5-bicyclo[2.2.2]-oct-5-one-2,3-dicarboximide.

    Kossakowski, Jerzy; Jarocka-Wierzba, Monika


    Continuing our studies with the design of new anxiolytics we have now synthesized a series of new compounds, derivatives of 1-methoxybicyclo[2.2.2]-oct-5-one-2,3-dicarboximide bearing a 4-aryl-1-piperazinylbutyl group attached to the imide nitrogen.

  7. Synthesis and anxiolytic activity of N-substituted cyclic imides N-[4-[(4-aryl)-1-piperazinyl]alkyl]-5,7-dioxabicyclo[2.2.2]octane-2, 3-dicarboximide.

    Zawadowski, T; Kossakowski, J; Rump, S; Jakowicz, I; Płaźnik, A


    The preparation of N-substituted cyclic imides N-[4-[(4-aryl)-1-piperazinyl]alkyl]-5,7-dioxabicyclo[2.2.2]octane- 2, 3-dicarboximides by condensation of N-(3-chloropropyl)- or N-(4-chlorobutyl)imides with appropriate amine has been described. One of compounds was tested in the Vogel's test and displayed an expected activity on CNS.

  8. Structures, energy bands and conductivities of (Me3NEt)[Pd(dmit)2]2 and (NEt4)[Pd(dmit)2]2

    方奇; 张斌; 雷虹; 孙岳明; 刘陟; 麦松威


    The electrical conductive molecular crystals (Me3NEt)[Pd(dmit)2]2 and (NEt4)[Pd (dmit)2]2 (dmit = 4,5-dimercapto-1,3-dithiole-2-thione) have been prepared, and their crystal structures and conductivity-temperature curves have been determined. The fact that the conductivity at room temperature of (Me3NEt)[Pd(dmit)2]2 (a = 58 Ω· cm-1) is much higher than that of (NEt4)-[Pd(dmit)2]2(cr= 2.2 Q~1 ?cm’1) has been rationally explained by the results of energy band calculations. (MeNEt3)[Pd(dmit)2]2 belongs to monoclinic system, P21/m space group and (NEt4)[Pd (dmit)2]2 belongs to triclinic system, P1 space group. The structural conducting component of the crystals is the planar coordinative anion [Pd(dmit)2]05- which forms the face-to-face dimmer [Pd(dmit)2]2-. These dimers have been further constructed to be a kind of two-dimensional (2-D)conductive molecular sheet by means of S…S intermolecular interactions. The tiny difference of the above 2-D molecular sheets of the two title crystals has resulted in one

  9. Saturns Thermal Emission at 2.2-cm Wavelength as Imaged by the Cassini RADAR Radiometer

    Janssen, M. A.; Ingersoll, A. P.; Allison, M. D.; Gulkis, S.; Laraia, A. L.; Baines, K. H.; Edgington, S. G.; Anderson, Y. Z.; Kelleher, K.; Oyafuso, F. A.


    We present well-calibrated, high-resolution maps of Saturn's thermal emission at 2.2-cm wavelength obtained by the Cassini RADAR radiometer through the Prime and Equinox Cassini missions, a period covering approximately 6 years. The absolute brightness temperature calibration of 2% achieved is more than twice better than for all previous microwave observations reported for Saturn, and the spatial resolution and sensitivity achieved each represent nearly an order of magnitude improvement. The brightness temperature of Saturn in the microwave region depends on the distribution of ammonia, which our radiative transfer modeling shows is the only significant source of absorption in Saturn's atmosphere at 2.2-cm wavelength. At this wavelength the thermal emission comes from just below and within the ammonia cloud-forming region, and yields information about atmospheric circulations and ammonia cloud-forming processes. The maps are presented as residuals compared to a fully saturated model atmosphere in hydrostatic equilibrium. Bright regions in these maps are readily interpreted as due to depletion of ammonia vapor in, and, for very bright regions, below the ammonia saturation region. Features seen include the following: a narrow equatorial band near full saturation surrounded by bands out to about 10deg planetographic latitude that demonstrate highly variable ammonia depletion in longitude; narrow bands of depletion at -35deg latitude; occasional large oval features with depleted ammonia around -45deg latitude; and the 2010-2011 storm, with extensive saturated and depleted areas as it stretched halfway around the planet in the northern hemisphere. Comparison of the maps over time indicates a high degree of stability outside a few latitudes that contain active regions.

  10. Evaluating and improving the redshifts of z > 2.2 quasars

    Mason, Michelle; Brotherton, Michael S.; Myers, Adam


    Quasar redshifts require the best possible precision and accuracy for a number of applications, such as setting the velocity scale for outflows as well as measuring small-scale quasar-quasar clustering. The most reliable redshift standard in luminous quasars is arguably the narrow [O iii] λλ4959, 5007 emission line doublet in the rest-frame optical. We use previously published [O iii] redshifts obtained using near-infrared spectra in a sample of 45 high-redshift (z > 2.2) quasars to evaluate redshift measurement techniques based on rest-frame ultraviolet spectra. At redshifts above z = 2.2, the Mg ii λ2798 emission line is not available in observed-frame optical spectra and the most prominent unblended and unabsorbed spectral feature available is usually C iv λ1549. Peak and centroid measurements of the C iv profile are often blueshifted relative to the rest-frame of the quasar, which can significantly bias redshift determinations. We show that redshift determinations for these high-redshift quasars are significantly correlated with the emission-line properties of C iv (i.e. the equivalent width, or EW, and the full width at half-maximum, or FWHM) as well as the luminosity, which we take from the Sloan Digital Sky Survey Data Release 7. We demonstrate that empirical corrections based on multiple regression analyses yield significant improvements in both the precision and accuracy of the redshifts of the most distant quasars and are required to establish consistency with redshifts determined in more local quasars.

  11. Maximum entropy analysis of NMR data of flexible multirotor molecules partially oriented in nematic solution: 2,2':5',2″-terthiophene, 2,2'- and 3,3'-dithiophene

    Caldarelli, Stefano; Catalano, Donata; Di Bari, Lorenzo; Lumetti, Marco; Ciofalo, Maurizio; Alberto Veracini, Carlo


    The dipolar couplings observed by NMR spectroscopy of solutes in nematic solvents (LX-NMR) are used to build up the maximum entropy (ME) probability distribution function of the variables describing the orientational and internal motion of the molecule. The ME conformational distributions of 2,2'- and 3,3'-dithiophene and 2,2':5',2″-terthiophene (α-terthienyl)thus obtained are compared with the results of previous studies. The 2,2'- and 3,3'-dithiophene molecules exhibit equilibria among cisoid and transoid forms; the probability maxima correspond to planar and twisted conformers for 2,2'- or 3,3'-dithiophene, respectively, 2,2':5',2″-Terthiophene has two internal degrees of freedom; the ME approach indicates that the trans, trans and cis, trans planar conformations are the most probable. The correlation between the two intramolecular rotations is also discussed.

  12. Phylogenetic Relationships of 3/3 and 2/2 Hemoglobins in Archaeplastida Genomes to Bacterial and Other Eukaryote Hemoglobins

    Serge N. Vinogradov; Iván Fernández; David Hoogewijs; Raúl Arredondo-Peter


    Land plants and algae form a supergroup, the Archaeplastida, believed to be monophyletic. We report the results of an analysis of the phylogeny of putative globins in the currently available genomes to bacterial and other eu-karyote hemoglobins (Hbs). Archaeplastida genomes have 3/3 and 2/2 Hbs, with the land plant genomes having group 2 2/2 Hbs, except for the unexpected occurrence of two group 1 2/2 Hbs in Ricinus communis. Bayesian analysis shows that plant 3/3 Hbs are related to vertebrate neuroglobins and bacterial flavohemoglobins (FHbs). We sought to define the bacterial groups, whose ancestors shared the precursors of Archaeplastida Hbs, via Bayesian and neighbor-joining anal-yses based on COBALTalignment of representative sets of bacterial 3/3 FHb-like globins and group 1 and 2 2/2 Hbs with the corresponding Archaeplastida Hbs. The results suggest that the Archaeplastida 3/3 and group 1 2/2 Hbs could have orig-inated from the horizontal gene transfers (HGTs) that accompanied the two generally accepted endosymbioses of a pro-teobacterium and a cyanobacterium with a eukaryote ancestor. In contrast, the origin of the group 2 2/2 Hbs unexpectedly appears to involve HGT from a bacterium ancestral to Chloroflexi, Deinococcales, Bacilli, and Actinomycetes. Furthermore,although intron positions and phases are mostly conserved among the land plant 3/3 and 2/2 globin genes, introns are absent in the algal 3/3 genes and intron positions and phases are highly variable in their 2/2 genes. Thus, introns are irrelevant to globin evolution in Archaeplastida.

  13. The Magnetic Shielding Polarizabilities of Some Tetrahedral Molecules

    Paul Chittenden


    Full Text Available TMS is the commonest standard reference for both protons and 13C NMR spectroscopy. The Magnetic Shielding and its Polarizabilities, plus the static polarizability have been calculated for TMS, tetramethyl ammonium cation and 2,2-dimethylpropane. An investigation of continuum solvation effects on these highly symmetrical molecules, whose first surviving electric moment is the octopole, showed interaction with solvent makes little change to these magnetic properties. This small change is however consistent with both the high symmetry of the molecules and the available extensive experimental data for TMS. A rationalization of the signs and magnitudes of A in a sequence of related molecules has been suggested.

  14. 双环[2.2.2]辛-7-烯-2,3,5,6-四羧酸铜配合物的合成和晶体结构研究%Synthesis and Crystal Structures of Copper Complex with the Bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxyllic Acid

    卓馨; 张莉; 刘超; 徐基贵; 王聪


    Complex [Cu2L2(H2O)2]n (2) (H4L=bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxyllic acid), has been synthesized under hydrothermal condition and characterized by elemental analysis, IR spectra, powder X-ray diffraction and single-crystal X-ray analysis. Single crystal of compound H4L ·2H2O (1) was also obtained under the hydrothermal condition. Crystal data for 1: Ci2Hi60iq, triclinic, space group PI. A=0.885 54(15) nm, 6=0.955 66(16) nm, c=1.043 88(17) nm, a=l 10.863(3)°, 0=91.127(3)°, 7=91.429(3)°, F =0.824 9(2) nm3, Z=2, A/r=320.25, Dc= 1.289 g-cnT3, F (000)=336, >Lt=0.115, the final R=0.064 8 and Wr2=0.l80 2 for observed reflections 1 940 with /> 2ct(I). Crystal data for 2: CeHgCuOs, Orthorhombic, space group Pnnm. A=2.766 8(6) nm, 6=0.638 75(14) nm, c= 0.737 32(16) nm, V=1.3O3 1(5) nm3, Z=4, A/r=442.31, Dc=2.254 g-cm"3, F(000)=884,/I=3.324, the final fi=0.0594 and Wr =0.1917 for observed reflections 1 247 with I>2cr(I). The structural analysis show that the complex 1 is zero-dimensional structures and hydrogen bonds result in three-dimensional supramolecular structures. The complex 2 is a three-dimensional network structures. CCDC: 766358, 1; 752937, 2.%以双环[2.2.2]辛-7-烯-2,3,5,6-四羧酸(H4L)为配体,采用水热法合成了个铜配合物[Cu2L2(H2O)2](2),并得到单晶,同时在水热条件下得到了化合物H4L· 2H2O (1)的晶体.分别对化合物1和2进行了元素分析、红外光谱等分析,并用X-射线单晶衍射测定了化合物的单晶结构.化合物1属于三斜晶系,P(1)空间群,化合物1的晶体学数据为:a=0.885 54(15) nm,b=0.955 66(16) nm,c=1.043 88(17) nm,α=110.863(3)°,β=91.127(3)°,γ=91.429(3)°,V=0.824 9(2) nm3,Z=2,Mr=366.32,Dc=1.475 g·cm-3,F(000)=388,μ=0.129,R1=0.0670,wR2=O.1893;配合物2属于正交晶系,Pnnm空间群,配合物2的晶体学数据为:a=2.766 8(6) nm,b=0.638 75(14)nm,c=0.737 32(16) nm,V=1.303 1(5) nm3,Z=4,Mr=442.31,Dc=2.254 g·cm-3,F(000)=884,μ=3.324,R 1=0.0594和wR2=O.191

  15. Genetic evidence that Nkx2.2 acts primarily downstream of Neurog3 in pancreatic endocrine lineage development

    Churchill, Angela J; Gutiérrez, Giselle Dominguez; Singer, Ruth A; Lorberbaum, David S; Fischer, Kevin A; Sussel, Lori


    Many pancreatic transcription factors that are essential for islet cell differentiation have been well characterized; however, because they are often expressed in several different cell populations, their functional hierarchy remains unclear. To parse out the spatiotemporal regulation of islet cell differentiation, we used a Neurog3-Cre allele to ablate Nkx2.2, one of the earliest and most broadly expressed islet transcription factors, specifically in the Neurog3+ endocrine progenitor lineage (Nkx2.2△endo). Remarkably, many essential components of the β cell transcriptional network that were down-regulated in the Nkx2.2KO mice, were maintained in the Nkx2.2△endo mice - yet the Nkx2.2△endo mice displayed defective β cell differentiation and recapitulated the Nkx2.2KO phenotype. This suggests that Nkx2.2 is not only required in the early pancreatic progenitors, but has additional essential activities within the endocrine progenitor population. Consistently, we demonstrate Nkx2.2 functions as an integral component of a modular regulatory program to correctly specify pancreatic islet cell fates. DOI: PMID:28071588

  16. Biderivations of W-algebra $W(2,2)$ and Virasoro algebra without skewsymmetric condition and their applications

    Tang, Xiaomin


    In this paper, we characterize the biderivations of W-algebra $W(2,2)$ and Virasoro algebra $Vir$ without skewsymmetric condition. We get two classes of non-inner biderivations. As applications, we also get the forms of linear commuting maps on W-algebra $W(2,2)$ and Virasoro algebra $Vir$.

  17. 6-carboxymethyl-2-azabicyclo[2.2.1]heptane enantiomers: Muscarinic activities of rigid analogues of arecoline

    Pombo-Villar, E.; Supavilai, P.; Weber, H.P.; Boddeke, H.W.G.M.


    (1R,4R,6R)-(-)-6-carbomethoxy-2-azabicyclo[2.2.1]heptane 8a, (1R,4R,6R)-(-)-6-carbomethoxy-2-methyl-2-azabicyclo[2.2.1]heptane 2a and their enantiomers 8b and 2b have been prepared as rigid analogues of the enantiomorphic conformations of arecoline, and their activities as muscarinic agonists evalua




    (1R,4R,6R)-(-)-6-Carbomethoxy-2-azabicyclo[2.2.1]heptane 8a, (1R,4R,6R)-(-)-6-carbomethoxy-2-methyl-2-azabicyclo[2.2.l]heptane 2a and their enantiomers 8b and 2b have been prepared as rigid analogues of the enantiomorphic conformations of arecoline, and their activities as muscarinic agonists evalua

  19. EC-Earth V2.2: description and validation of a new seamless earth system prediction model

    Hazeleger, W.; Wang, X.; Severijns, C.; Linden, van der E.C.


    EC-Earth, a new Earth system model based on the operational seasonal forecast system of the European Centre for Medium-Range Weather Forecasts (ECMWF), is presented. The performance of version 2.2 (V2.2) of the model is compared to observations, reanalysis data and other coupled atmosphere–ocean-sea

  20. EC-Earth V2.2: description and validation of a new seamless earth system prediction model

    Hazeleger, W.; Wang, X.; Severijns, C.; Linden, van der E.C.


    EC-Earth, a new Earth system model based on the operational seasonal forecast system of the European Centre for Medium-Range Weather Forecasts (ECMWF), is presented. The performance of version 2.2 (V2.2) of the model is compared to observations, reanalysis data and other coupled atmosphere–ocean-sea

  1. Sirt2 is a novel in vivo downstream target of Nkx2.2and enhances oligodendroglial cell differentiation

    Shaoping Ji; J. Ronald Doucette; Adil J. Nazarali


    Although Sirt2 is primarily expressed in oligodendrocytes of the central nervous system,its role in oligodendroglial lineage differentiation is not fully understood.Our findings demonstrate that the transcription factor Nkx2.2 binds to the Sirt2 promoter via histone deacetylase 1 (HDAC-1),the binding site for Nkx2.2 maps close to the start codon of the Sirt2 gene,and Nkx2.2 negatively regulates Sirt2 expression in CG4 cells,an oligodendroglial precursor cell line.HDAC-1 knock-down not only significantly attenuates the binding capacity of Nkx2.2 to the Sirt2 promoter but also releases repression of Sirt2 expression by Nkx2.2.Nkx2.2 overexpression down-regulates Sirt2 expression and delays differentiation of CG4 cells; in contrast,up-regulation of Sirt2 does not impact Nkx2.2 expression level.Sirt2 knock-down via RNAi or inhibition of Sirt2 by sirtinol,a Sirt2 activity inhibitor,blocks CG4 cell differentiation.Over-expression of Sirt2 facilitates CG4 cell differentiation at both molecular and cellular levels,enhancing expression of myelin basic protein and facilitating the growth of cell processes.We have conclusively demonstrated that Sirt2 enhances CG4 oligodendroglial differentiation and report a novel mechanism through which Nkx2.2 represses CG4 oligodendroglial differentiation via Sirt2.

  2. Crystal Structure and Luminescence Property of Lanthanide Complexes with 2-Fluorobenzoic Acid and 2,2'-Bipyridine

    Li Xia; Zhang Zhuoyong; Song Haibin


    The two compounds of [Ln(2-FBA)3·2,2'-bpy]2 (2-FBA=2-fluorobenzoato, 2,2'-bpy=2,2'-bipyridine, Ln=Eu(1), Dy(2)) were synthesized and their structures were determined by X-ray diffraction method. Crystallized complexes 1 and 2 are isomorphous, monoclinic system with P21/n space group. The two complexes are binuclear molecule with an inversion center. The two lanthanide ions are linked by four bridged 2-FBA ligands and each lanthanide ion is further bonded to one chelated bidentate 2-FBA ligand and one 2,2'-bipyridine molecule. The coordination number of metal ion is eight. The europium complex exhibits strong red fluorescence. 5D0→7Fj (j= 1~4) transition emission of Eu3+ ion was observed.

  3. Statistical geological discrete fracture network model. Forsmark modelling stage 2.2

    Fox, Aaron; La Pointe, Paul [Golder Associates Inc (United States); Simeonov, Assen [Swedish Nuclear Fuel and Waste Management Co., Stockholm (Sweden); Hermanson, Jan; Oehman, Johan [Golder Associates AB, Stockholm (Sweden)


    The Swedish Nuclear Fuel and Waste Management Company (SKB) is performing site characterization at two different locations, Forsmark and Laxemar, in order to locate a site for a final geologic repository for spent nuclear fuel. The program is built upon the development of Site Descriptive Models (SDMs) at specific timed data freezes. Each SDM is formed from discipline-specific reports from across the scientific spectrum. This report describes the methods, analyses, and conclusions of the geological modeling team with respect to a geological and statistical model of fractures and minor deformation zones (henceforth referred to as the geological DFN), version 2.2, at the Forsmark site. The geological DFN builds upon the work of other geological modelers, including the deformation zone (DZ), rock domain (RD), and fracture domain (FD) models. The geological DFN is a statistical model for stochastically simulating rock fractures and minor deformation zones as a scale of less than 1,000 m (the lower cut-off of the DZ models). The geological DFN is valid within four specific fracture domains inside the local model region, and encompassing the candidate volume at Forsmark: FFM01, FFM02, FFM03, and FFM06. The models are build using data from detailed surface outcrop maps and the cored borehole record at Forsmark. The conceptual model for the Forsmark 2.2 geological revolves around the concept of orientation sets; for each fracture domain, other model parameters such as size and intensity are tied to the orientation sets. Two classes of orientation sets were described; Global sets, which are encountered everywhere in the model region, and Local sets, which represent highly localized stress environments. Orientation sets were described in terms of their general cardinal direction (NE, NW, etc). Two alternatives are presented for fracture size modeling: - the tectonic continuum approach (TCM, TCMF) described by coupled size-intensity scaling following power law distributions

  4. "Plug-and-Play" potentials: Investigating quantum effects in (H2)2-Li+-benzene

    D'Arcy, Jordan H.; Kolmann, Stephen J.; Jordan, Meredith J. T.


    Quantum and anharmonic effects are investigated in (H2)2-Li+-benzene, a model for hydrogen adsorption in metal-organic frameworks and carbon-based materials, using rigid-body diffusion Monte Carlo (RBDMC) simulations. The potential-energy surface (PES) is calculated as a modified Shepard interpolation of M05-2X/6-311+G(2df,p) electronic structure data. The RBDMC simulations yield zero-point energies (ZPE) and probability density histograms that describe the ground-state nuclear wavefunction. Binding a second H2 molecule to the H2-Li+-benzene complex increases the ZPE of the system by 5.6 kJ mol-1 to 17.6 kJ mol-1. This ZPE is 42% of the total electronic binding energy of (H2)2-Li+-benzene and cannot be neglected. Our best estimate of the 0 K binding enthalpy of the second H2 to H2-Li+-benzene is 7.7 kJ mol-1, compared to 12.4 kJ mol-1 for the first H2 molecule. Anharmonicity is found to be even more important when a second (and subsequent) H2 molecule is adsorbed; use of harmonic ZPEs results in significant error in the 0 K binding enthalpy. Probability density histograms reveal that the two H2 molecules are found at larger distance from the Li+ ion and are more confined in the θ coordinate than in H2-Li+-benzene. They also show that both H2 molecules are delocalized in the azimuthal coordinate, ϕ. That is, adding a second H2 molecule is insufficient to localize the wavefunction in ϕ. Two fragment-based (H2)2-Li+-benzene PESs are developed. These use a modified Shepard interpolation for the Li+-benzene and H2-Li+-benzene fragments, and either modified Shepard interpolation or a cubic spline to model the H2-H2 interaction. Because of the neglect of three-body H2, H2, Li+ terms, both fragment PESs lead to overbinding of the second H2 molecule by 1.5 kJ mol-1. Probability density histograms, however, indicate that the wavefunctions for the two H2 molecules are effectively identical on the "full" and fragment PESs. This suggests that the 1.5 kJ mol-1 error is

  5. Absence of a four-body Efimov effect in the 2 +2 fermionic problem

    Endo, Shimpei; Castin, Yvan


    In the free three-dimensional space, we consider a pair of identical ↑ fermions of some species or in some internal state and a pair of identical ↓ fermions of another species or in another state. There is a resonant s -wave interaction (that is, of zero range and infinite scattering length) between fermions in different pairs and no interaction within the same pair. We study whether this 2 +2 fermionic system can exhibit (as the 3 +1 fermionic system) a four-body Efimov effect in the absence of three-body Efimov effect, that is, the mass ratio α between ↑ and ↓ fermions and its inverse are both smaller than 13.6069…. For this purpose, we investigate scale invariant zero-energy solutions of the four-body Schrödinger equation, that is, positively homogeneous functions of the coordinates of degree s -7 /2 , where s is a generalized Efimov exponent that becomes purely imaginary in the presence of a four-body Efimov effect. Using rotational invariance in momentum space, it is found that the allowed values of s are such that M (s ) has a zero eigenvalue; here the operator M (s ) , that depends on the total angular momentum ℓ , acts on functions of two real variables (the cosine of the angle between two wave vectors and the logarithm of the ratio of their moduli), and we write it explicitly in terms of an integral matrix kernel. We have performed a spectral analysis of M (s ) , analytical and for an arbitrary imaginary s for the continuous spectrum and numerical and limited to s =0 and ℓ ≤12 for the discrete spectrum. We conclude that no eigenvalue of M (0 ) crosses zero over the mass ratio interval α ∈[1 ;13.6069 ⋯] , even if, in the parity sector (-1) ℓ, the continuous spectrum of M (s ) has everywhere a zero lower border. As a consequence, there is no possibility of a four-body Efimov effect for the 2 +2 fermions. We also enunciated a conjecture for the fourth virial coefficient of the unitary spin-1 /2 Fermi gas, inspired from the known

  6. The photoinduced dynamics of X[M(dmit)2]2 salts

    Ishikawa, Tadahiko; Hayes, Stuart A.; Miller, R. J. Dwayne; Hada, Masaki; Koshihara, Shinya


    We review our work on the photoinduced dynamics of X[M(dmit)2]2 salts in the charge-separated (CS) phase from the viewpoints of both electronic structural change and lattice or molecular structural change. The driving force for the CS phase formation is a strong correlation among the charge distribution, orbital energies, and the molecular structure; this is in contrast to frequently studied charge-ordered systems such as EDOTTF2PF6, whose formation is mainly driven by the intersite Coulomb repulsion. Despite the localized nature of the structural component, the cooperativity inherent to the crystal is likely to play an important role in photoinduced phenomena. In this review, we summarize the results obtained by a series of optical pump-probe experiments on this class of materials. We have also recently extended these studies using ultrafast electron diffraction to follow the nuclear motion in one of these systems. Such information is crucial for a full understanding of the photoinduced phenomena and it is anticipated that combining the results of the optical and diffraction studies will lead to more fruitful insight than either technique can offer in isolation.

  7. User`s Guide for the NREL Force and Loads Analysis Program. Version 2.2

    Wright, A D


    The following report gives the reader an overview of and instructions on the proper use of the National Renewable Energy Laboratory Force and Loads Analysis Program (FLAP, version 2.2). It is intended as a tool for prediction of rotor and blade loads and response for two- or three-bladed rigid hub wind turbines. The effects of turbulence are accounted for. The objectives of the report are to give an overview of the code and also show the methods of data input and correct code execution steps in order to model an example two-bladed rigid hub turbine. A large portion of the discussion (Sections 6.0, 7.0, and 8.0) is devoted to the subject of inputting and running the code for wind turbulence effects. The ability to include turbulent wind effects is perhaps the biggest change in the code since the release of FLAP version 2.01 in 1988. This report is intended to be a user`s guide. It does not contain a theoretical discussion on equations of motion, assumptions, underlying theory, etc. It is intended to be used in conjunction with Wright, Buhl, and Thresher (1988).

  8. Electron transport properties of bis[2-(2-hydroxyphenyl)-pyridine]beryllium investigated by impedance spectroscopy

    Wang, Yanping; Chen, Jiangshan; Huang, Jinying; Ma, Dongge, E-mail:, E-mail: [State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, University of Chinese Academy of Sciences, Changchun 130022 (China); Dong, Lisong, E-mail:, E-mail: [Key Laboratory of Polymer Ecomaterials, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, University of Chinese Academy of Sciences, Changchun 130022 (China); Chen, Hui [Department of Science, Shenyang University of Chemical Technology, Shenyang 110142 (China)


    The electron transport properties of bis[2-(2-hydroxyphenyl)-pyridine] beryllium (Bepp{sub 2}) are investigated by impedance spectroscopy over a frequency range of 10 Hz to 13 MHz. The Cole-Cole plots demonstrate that the Bepp{sub 2}-based device can be represented by a single parallel resistance R{sub p} and capacitance C{sub p} network with a series resistance R{sub s}. The current-voltage characteristics and the variation of R{sub p} with applied bias voltage indicate the electron conduction of space-charge-limited current with exponential trap distributions in Bepp{sub 2}. It can be seen that the electron mobility exhibits strong field-dependence in low electric field region and almost saturate in high electric field region. It is experimentally found that Bepp{sub 2} shows dispersion transport and becomes weak as the electric field increases. The activation energy is determined to be 0.043 eV by temperature-dependent conductivity, which is consistent with the result obtained from the temperature-dependent current density characteristics. The electron mobility reaches the orders of 10{sup −6}–10{sup −5} cm{sup 2} V{sup −1} s{sup −1}, depending on the electric field.

  9. Pressure-Induced Enhanced Magnetic Anisotropy in Mn(N(CN)2)2

    Quintero, P. A. [University of Florida, Gainesville; Rajan, D. [University of Florida, Gainesville; Peprah, M. K. [University of Florida, Gainesville; Brinzari, T. V. [University of Florida, Gainesville; Fishman, Randy Scott [ORNL; Talham, Daniel R. [University of Florida, Gainesville; Meisel, Mark W. [University of Florida, Gainesville


    Using DC and AC magnetometry, the pressure dependence of the magnetization of the threedimensional antiferromagnetic coordination polymer Mn(N(CN)2)2 was studied up to 12 kbar and down to 8 K. The magnetic transition temperature, Tc, increases dramatically with applied pressure (P), where a change from Tc(P = ambient) = 16:0 K to Tc(P = 12:1 kbar) = 23:5 K was observed. In addition, a marked difference in the magnetic behavior is observed above and below 7.1 kbar. Specifically, for P < 7:1 kbar, the differences between the field-cooled and zero-field-cooled (fc-zfc) magnetizations, the coercive field, and the remanent magnetization decrease with increasing pressure. However, for P > 7:1 kbar, the behavior is inverted. Additionally, for P > 8:6 kbar, minor hysteresis loops are observed. All of these effects are evidence of the increase of the superexchange interaction and the appearance of an enhanced exchange anisotropy with applied pressure.

  10. Topological charges in 2d N=(2,2) theories and massive BPS states

    Park, Daniel S


    We study how charges of global symmetries that are manifest in the ultra-violet definition of a theory are realized as topological charges in its infra-red effective theory for two-dimensional theories with $\\mathcal{N}=(2,2)$ supersymmetry. We focus on the charges that the states living on $S^1$ carry. The central charge---or BPS masses---of the supersymmetry algebra play a crucial role in making this correspondence precise. We study two examples: $U(1)$ gauge theories with chiral matter, and world-volume theories of "dynamical surface operators" of 4d $\\mathcal{N}=2$ gauge theories. In the former example, we show that the flavor charges of the theory are realized as topological winding numbers in the effective theory on the Coulomb branch. In the latter, we show that there is a one-to-one correspondence between topological charges of the effective theory of the dynamical surface operator and the electric, magnetic, and flavor charges of the 4d gauge theory. We also examine the topologically charged massive ...

  11. Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane

    Pérez, Silvina C., E-mail:; Zuriaga, Mariano, E-mail:; Serra, Pablo, E-mail:; Wolfenson, Alberto, E-mail: [Facultad de Matemática, Astronomía y Física, Universidad Nacional de Córdoba and IFEG-CONICET, Ciudad Universitaria, X5016LAE Córdoba (Argentina); Negrier, Philippe, E-mail: [Université Bordeaux, LOMA, UMR 5798, F-33400 Talence, France and LOMA, UMR 5798, F-33400 Talence (France); Tamarit, Josep Lluis, E-mail: [Grup de Caracterització de Materials, Departament de Física i Enginyeria Nuclear, ETSEIB, Diagonal 647, Universitat Politècnica de Catalunya, 08028 Barcelona, Catalonia (Spain)


    A thorough characterization of the γ, β, and glass phases of deuterated 1,1,2,2 tetrachloroethane (C{sub 2}D{sub 2}Cl{sub 4}) via nuclear quadrupole resonance and Molecular Dynamic Simulations (MDSs) is reported. The presence of molecular reorientations was experimentally observed in the glass phase and in the β phase. In the β phase, and from MDS, these reorientations are attributed to two possible movements, i.e., a 180°  reorientation around the C{sub 2} molecular symmetry axis and a reorientation of the molecule between two non-equivalent positions. In the glass phase, the spin-lattice relaxation time T{sub 1} is of the order of 16 times lower than in the crystalline phase and varies as T{sup −1} below 100 K in good agreement with the strong quadrupolar relaxation observed in amorphous materials and in the glassy state of molecular organic systems. The activation energy of molecular reorientations in the glass phase (19 kJ/mol) is comparable to that observed in the glassy crystal of a “molecular cousin” compound, Freon 112 (C{sub 2}F{sub 2}Cl{sub 4}), for the secondary β-relaxation. Moreover, the on-site orientational motion of tetrachloroethane molecules offers a new indirect evidence of the prominent role of such orientational disorder in glassy dynamics.

  12. Annihilation rates of 3D2(2--) and 3D3(3--) heavy quarkonia

    Wang, Tianhong; Fu, Hui-Feng; Jiang, Yue; Li, Qiang; Wang, Guo-Li


    We calculate the annihilation decay rates of the 3D 2(2--) and 3D 3(3--) charmonia and bottomonia by using the instantaneous Bethe-Salpeter (BS) method. The wave functions of states with quantum numbers JPC = 2-- and 3-- are constructed. By solving the corresponding instantaneous BS equations, we obtain the mass spectra and wave functions of the quarkonia. The annihilation amplitude is written within Mandelstam formalism and the relativistic corrections are taken into account properly. This is important, especially for high excited states, since their relativistic corrections are large. The results for the 3g channel are as follows: Γ13D2(cc¯)→ggg = 9.24 keV, Γ13D3(cc¯)→ggg = 25.0 keV, Γ13D2(bb¯)→ggg = 1.87 keV and Γ13D3(bb¯)→ggg = 0.815 keV.

  13. Experimental demonstration of outdoor 2.2 Tbps super-channel FSO transmission system

    Esmail, Maged Abdullah


    Free space optic (FSO) is a wireless technology that promises high speed data rate with low deployment cost. Next generation wireless networks require more bandwidth which is not supported by todays wireless techniques. FSO can be a potential candidate for last mile bottle neck in wireless network and for many other applications. In this paper, we experimentally demonstrate a high speed FSO system using super-channel source and multi-format transmitter. The FSO system was installed outdoor on the building roof over 11.5 m distance and built using off-the-shelf components. We designed a comb source capable of generating multi-subcarriers with flexible spacing. Also we designed a multi-format transmitter capable of generating different complex modulation schemes. For single carrier transmission, we were able to transmit a 23 Gbaud 16-QAM signal over FSO link, achieving 320 Gbps with 6 b/s/Hz spectral efficiency. Then using our super-channel system, 12 equal gain subcarriers are generated and modulated by a DP-16QAM signal with different symbol rates. We achieved maximum symbol rate of 23 Gbaud (i.e. 2.2 Tbps) and spectral efficiency of 7.2 b/s/Hz. © 2016 IEEE.

  14. Form factors of descendant operators: Reduction to perturbed $M(2,2s+1)$ models

    Lashkevich, Michael


    In the framework of the algebraic approach to form factors in two-dimensional integrable models of quantum field theory we consider the reduction of the sine-Gordon model to the $\\Phi_{13}$\\=/perturbation of minimal conformal models of the $M(2,2s+1)$ series. We find in an algebraic form the condition of compatibility of local operators with the reduction. We propose a construction that make it possible to obtain reduction compatible local operators in terms of screening currents. As an application we obtain exact multiparticle form factors for the compatible with the reduction conserved currents $T_{\\pm2k}$, $\\Theta_{\\pm(2k-2)}$, which correspond to the spin $\\pm(2k-1)$ integrals of motion, for any positive integer~$k$. Furthermore, we obtain all form factors of the operators $T_{2k}T_{-2l}$, which generalize the famous $T\\bar T$ operator. The construction is analytic in the $s$ parameter and, therefore, makes sense in the sine-Gordon theory.

  15. Photoproduction of eta-mesons off nuclei for Eg < 2.2 GeV

    Mertens, T; Mühlich, P; Bacelar, J C S; Bantes, B; Bartholomy, O; Bayadilov, D E; Beck, R; Beloglasov, Yu A; Castelijns, R; Credé, V; Dutz, H; Ehmanns, A; Elsner, D; Essig, K; Ewald, R; Fabry, I; Fornet-Ponse, K; Fuchs, M; Funke, C; Gothe, R; Gregor, R; Gridnev, A B; Gutz, E; Hoeffgen, S; Hoffmeister, P; Horn, I; Junkersfeld, J; Kalinowsky, H; Kammer, S; Kleber, V; Klein, Frank; Klein, Friedrich; Klempt, E; Konrad, M; Kotulla, M; Krusche, B; Lang, M; Langheinrich, J; Löhner, H; Lopatin, I V; Lotz, J; Lugert, S; Menze, D; Messchendorp, J G; Metag, V; Morales, C; Mosel, U; Nanova, M; Novinski, D V; Novotny, R; Ostrick, M; Pant, L M; Van Pee, H; Pfeiffer, M; Radkov, A K; Roy, A; Schadmand, S; Schmidt, C; Schmieden, H; Schoch, B; Shende, S; Sokhoyan, V; Suele, A; Sumachev, V V; Szczepanek, T; Thoma, U; Trnka, D; Varma, R; Walther, D; Weinheimer, C; Wendel, C


    Photoproduction of $\\eta$ mesons off $^{12}$C, $^{40}$Ca, $^{93}$Nb, and $^{nat}$Pb nuclei has been measured with a tagged photon beam with energies between 0.6 and 2.2 GeV. The experiment was performed at the Bonn ELSA accelerator with the combined setup of the Crystal Barrel and TAPS calorimeters. It aimed at the in-medium properties of the S$_{11}$(1535) nucleon resonance and the study of the absorption properties of nuclear matter for $\\eta$ mesons. Careful consideration was given to contributions from $\\eta\\pi$ final states and secondary production mechanisms of $\\eta$-mesons e.g. from inelastic $\\pi N$ reactions of intermediate pions. The analysis of the mass number scaling shows that the nuclear absorption cross section $\\sigma_{N\\eta}$ for $\\eta$ mesons is constant over a wide range of the $\\eta$ momentum. The comparison of the excitation functions to data off the deuteron and to calculations in the framework of a BUU-model show no unexplained in-medium modifications of the S$_{11}$(1535).

  16. Microwave Zebra Pattern Structures in the X2.2 Solar Flare on Feb 15, 2011

    Tan, Baolin; Tan, Chengming; Sych, Robert; Gao, Guannan


    Zebra pattern structure (ZP) is the most intriguing fine structure on the dynamic spectrograph of solar microwave burst. On 15 February 2011, there erupts an X2.2 flare event on the solar disk, it is the first X-class flare since the solar Schwabe cycle 24. It is interesting that there are several microwave ZPs observed by the Chinese Solar Broadband Radiospectrometer (SBRS/Huairou) at frequency of 6.40 ~ 7.00 GHz (ZP1), 2.60 ~ 2.75 GHz (ZP2), and the Yunnan Solar Broadband Radio Spectrometer (SBRS/Yunnan) at frequency of 1.04 ~ 1.13 GHz (ZP3). The most important phenomena is the unusual high-frequency ZP structure (ZP1, up to 7.00 GHz) occurred in the early rising phase of the flare, and there are two ZP structure (ZP2, ZP3) with relative low frequencies occurred in the decay phase of the flare. By scrutinizing the current prevalent theoretical models of ZP structure generations, and comparing their estimated magnetic field strengths in the corresponding source regions, we suggest that the double plasma reso...

  17. Tubular immunostimulating complex based on cucumarioside A2-2 and monogalactosyldiacylglycerol from marine macrophytes

    Vorobyeva Natalia S


    Full Text Available Abstract Background There is an urgent need to develop safe and effective adjuvants for the new generation of subunit vaccines. We developed the tubular immunostimulating complex (TI-complex as a new nanoparticulate antigen delivery system. The morphology and composition of TI-complexes principally differ from the known vesicular immunostimulating complexes (ISCOMs. However, methodology for the preparation of TI-complexes has suffered a number of shortcomings. The aim of the present work was to obtain an antigen carrier consisting of triterpene glycosides from Cucumaria japonica, cholesterol, and monogalactosyldiacylglycerol from marine macrophytes with reproducible properties and high adjuvant activity. Results The cucumarioside A2-2 - cholesterol - MGalDG ratio of 6:2:4 (by weight was found to provide the most effective formation of TI-complexes and the minimum hemolytic activity in vitro. Tubules of TI-complexes have an outer diameter of about 16 nm, an inner diameter of 6 nm, and a length of 500 nm. A significant dilution by the buffer gradually destroyed the tubular nanoparticles. The TI-complex was able to increase the immunogenicity of the protein antigens from Yersinia pseudotuberculosis by three to four times. Conclusions We propose an optimized methodology for the preparation of homogeneous TI-complexes containing only tubular particles, which would achieve reproducible immunization results. We suggest that the elaborated TI-complexes apply as a universal delivery system for different subunit antigens within anti-infectious vaccines and enhance their economic efficacy and safety.

  18. Epithelial binding of 1,1,2,2-tetrachloroethane in the respiratory and upper alimentary tract

    Eriksson, C.; Brittebo, E.B. (Swedish Univ. of Agricultural Sciences, Uppsala (Sweden). Dept. of Pharmacology and Toxicology)


    The bioactivation and binding of {sup 14}C-labelled 1,1,2,2-tetrachloroethane (TCE) in the tissues of C57B1 mice were studied. As shown by autoradiography with heated and organic solvent-extracted tissue sections of i.v. injected mice, a high and selective localization of bound metabolites occurred in the nasal olfactory mucosa, preferentially in the Bowman's glands. High levels of bound metabolites were also present in epithelia of the trachea, bronchi and bronchioli and in the squamous epithelia of the oral cavity, tongue and esophagus. An epithelial binding was observed in tissue slices incubated with {sup 14}C-TCE. Incubation of {sup 14}C-TCE with homogenates of the olfactory mucosa and liver showed that the olfactory mucosa had a higher ability to activate {sup 14}C-TCE into products that become irreversibly bound to protein. Addition of metyrapone, glutathione or sodium dithionite to the incubations decreased the level of irreversible binding, suggesting that the activation of TCE to reactive products is mediated via an oxidative cytochrome P-450 dependent process in the olfactory mucosa. (orig.).

  19. Solid phase extraction and spectrophotometric determination of palladium with 2-(2-quinolylazo-5-diethylaminobenzoic acid



    Full Text Available Asensitive, selective and rapid method for the determination of palladium based on the rapid reaction of palladium(II with 2-(2-quinolylazo-5-diethylaminobenzoic acid (QADEAB and the solid phase extraction of the Pd(II –QADEAB chelate with a reversed phase polymer-based C18 cartridge was developed. In the presence of 0.05 – 0. 5 mol/L of hydrochloric acid solution and cetyl trimethylammonium bromide (CTAB medium, QADEAB reacts with palladium(II to form a violet complex with a mole ratio 1:2 (palladium to QADEAB. The chelate was enriched by solid phase extraction with a reversed phase polymer-based C18 cartridge. An enrichment factor of 200 was obtained by elution of the chelate form the cartridge with the minimal amount of isopentyl alcohol. The molar absorptivity of the chelate in the isopentyl alcohol medium was 1.43 × 105 L mol-1 cm-1 at 628 nm. Beer’s law was obeyed in the range of 0.01 – 1.2 mg/mL. The relative standard deviation for eleven replicate samples at the 0.2 mg/L level was 2.18 %. The attained detection limit amounted to 0.02 mg/L in the original samples. This method was applied to the determination of palladium in environmental samples with good results.

  20. High body burdens of 2,2',4,4'-tetrabromodiphenyl ether (BDE-47) in California women.

    Petreas, Myrto; She, Jianwen; Brown, F Reber; Winkler, Jennifer; Windham, Gayle; Rogers, Evan; Zhao, Guomao; Bhatia, Rajiv; Charles, M Judith


    Following our first report on elevated polybrominated diphenyl ether (PBDE) concentrations in California women, we expanded our investigation to include diverse groups of local women. We analyzed additional adipose and serum samples collected in the late 1990s from San Francisco Bay Area women participating in a breast cancer study and in a reproductive study, respectively. Adipose samples (n = 32) were analyzed by low-resolution mass spectrometry in negative-ion chemical ionization mode, whereas serum samples (n = 50) were analyzed by dual-column gas chromatography with electron capture detection. The results confirmed our earlier findings. Concentrations of 2,2,4,4 -tetrabromodiphenyl ether (BDE-47) in contemporary California women ranged between 5 and 510 ng/g lipid, with a median (16.5 ng/g lipid) 3-10 times higher than those reported from Europe. In contrast, PBDEs were not measurable in any of 420 archived serum samples collected in the 1960s from San Francisco Bay Area women participating in a study of child development. BDE-47 concentrations did not increase with age or with concentrations of a polychlorinated biphenyl (PCB-153), suggesting other routes of exposure in addition to diet. Rising body burdens of endocrine-disrupting chemicals such as PBDEs may pose a potential public health threat. PMID:12842770

  1. Synthesis and characterization of novel 2, 2'-bipyrimidine fluorescent derivative for protein binding

    Padalkar Vikas S


    Full Text Available Abstract Background Fluorescent dyes with biocompatible functional group and good fluorescence behavior are used as biosensor for monitoring different biological processes as well as detection of protein assay. All reported fluorophore used as sensors are having high selectivity and sensitivity but till there is more demand to synthesized new fluorophore which have improved fluorescence properties and good biocompatibility. Results Novel 4, 4'-(1, 1'-(5-(2-methoxyphenoxy-[2, 2'-bipyrimidine]-4, 6-diylbis(1H-pyrazol-3, 1-diyl dianiline fluorescent dye was synthesized by multistep synthesis from 2-phenylacetonitrile, 2-chloropyrimidine and 2-methoxyphenol. This dye has absorption at 379 nm with intense single emission at 497 nm having fairly good quantum yield (0.375 and Stokes shift. The intermediates and dye were characterized by FT-IR, 1H NMR, 13C NMR and Mass spectral analysis. The pyrazole bipyrimidine based fluorescent dye possessing two amino groups suitable for binding with protein is reported. Its utility as a biocompatible conjugate was explained by conjugation with bovine serum albumin. The method is based on direct fluorescence detection of fluorophore-labelled protein before and after conjugation. Purified fluorescent conjugate was subsequently analyzed by fluorimetry. The analysis showed that the tested conjugation reaction yielded fluorescent conjugates of the dye through carbodiimide chemistry. Conclusion In summery synthesized fluorophore pyrazole-bipyrimidine has very good interaction towards protein bovine serum albumin and it acts as good candidate for protein assay.

  2. Kinetic studies on 2',2'-difluorodeoxycytidine (Gemcitabine) with purified human deoxycytidine kinase and cytidine deaminase.

    Bouffard, D Y; Laliberté, J; Momparler, R L


    Phosphorylation of cytosine analogs by deoxycytidine kinase (dCK) and deamination by cytidine deaminase (CDA) are two important processes in the activation and elimination of these drugs. We have investigated the kinetic parameters of 2',2'-difluorodeoxycytidine (dFdC) using purified enzymes from human cells. Deoxycytidine (CdR) and dFdC had Km values of 1.5 and 4.6 microM for dCK, respectively. Feedback inhibition of dCK by deoxycytidine 5'-triphosphate (dCTP) was also studied. Our results show that dCTP produced a greater inhibition of the phosphorylation of dFdC than CdR with concentrations of dCTP ranging from 1 to 25 microM. dFdC was a good substrate for CDA. Kinetic studies with this enzyme gave Km values for CdR and dFdC of 46.3 and 95.7 microM, respectively. The effect of competitive inhibitors of CDA on the deamination of dFdC was also investigated. Diazepinone riboside was a more potent inhibitor than tetrahydrouridine using either CdR or dFdC as the substrate. Inhibitors of CDA could be useful in clinical trials in patients with cancer to increase the chemotherapeutic effectiveness of dFdC.

  3. Action of 2,2',4,4'-tetrahydroxybenzophenone in the biosynthesis pathway of melanin.

    Garcia-Jimenez, Antonio; Teruel-Puche, Jose Antonio; Garcia-Ruiz, Pedro Antonio; Berna, Jose; Rodríguez-López, Jose Neptuno; Tudela, Jose; Garcia-Canovas, Francisco


    2,2',4,4'-tetrahydroxybenzophenone (Uvinul D50), a sunscreen used in cosmetics, has two effects in the melanin biosynthesis pathway. On the one hand, it acts a weak inhibitor of tyrosinase and on the other, it accelerates the conversion of dopachrome to melanin. Uvinul D50 was seen to behave as a weak competitive inhibitor: apparent constant inhibition=2.02±0.09mM and IC50=3.82±0.39mM established in this work. These values are higher than those in the bibliography, which tend to be undersetimated. This discrepancy could be explained by the reaction of Uvinul D50 with the dopachrome produced from l-tyrosine or l-dopa, which would interfere in the measurement. Based on studies of its docking to tyrosinase, it seems that Uvinul D50 interacts with the active site of the enzyme (oxytyrosinase) both in its protonated and deprotonated forms (pKa=7). However, it cannot be hydroxylated, meaning that it acts as a weak inhibitor, not as an alternative substrate, despite its resorcinol structure. Uvinul D50 can be used as sunscreen, in low concentrations without significant adverse effects on melanogenesis.

  4. Absorption and Emission Sensitivity of 2-(2'-Hydroxyphenyl)benzoxazole to Solvents and Impurities.

    Yuan, Zhao; Tang, Qing; Sreenath, Kesavapillai; Simmons, J Tyler; Younes, Ali H; Jiang, De-En; Zhu, Lei


    2-(2'-Hydroxyphenyl)benzoxazole (HBO) is known for undergoing intramolecular proton transfer in the excited state to result in the emission of its tautomer. A minor long-wavelength absorption band in the range 370-420 nm has been reported in highly polar solvents such as dimethylsulfoxide (DMSO). However, the nature of this species has not been entirely clarified. In this work, we provide evidence that this long-wavelength absorption band might have been caused by base or metal salt impurities that are introduced into the spectral sample during solvent transport using glass Pasteur pipettes. The contamination by base or metal salt could be avoided by using borosilicate glass syringes or nonglass pipettes in sample handling. Quantum chemical calculations conclude that solvent-mediated deprotonation is too energetically costly to occur without the aid of a base of an adequate strength. In the presence of such a base, the deprotonation of HBO and its effect on emission are investigated in dichloromethane and DMSO, the latter of which facilitates deprotonation much more readily than the former. Finally, the absorption and emission spectra of HBO in 13 solvents are reported, from which it is concluded that ESIPT is hindered in polar solvents that are also strong hydrogen bond acceptors.

  5. The compact Earth system model OSCAR v2.2: description and first results

    Gasser, Thomas; Ciais, Philippe; Boucher, Olivier; Quilcaille, Yann; Tortora, Maxime; Bopp, Laurent; Hauglustaine, Didier


    This paper provides a comprehensive description of OSCAR v2.2, a simple Earth system model. The general philosophy of development is first explained, followed by a complete description of the model's drivers and various modules. All components of the Earth system necessary to simulate future climate change are represented in the model: the oceanic and terrestrial carbon cycles - including a book-keeping module to endogenously estimate land-use change emissions - so as to simulate the change in atmospheric carbon dioxide; the tropospheric chemistry and the natural wetlands, to simulate that of methane; the stratospheric chemistry, for nitrous oxide; 37 halogenated compounds; changing tropospheric and stratospheric ozone; the direct and indirect effects of aerosols; changes in surface albedo caused by black carbon deposition on snow and land-cover change; and the global and regional response of climate - in terms of temperature and precipitation - to all these climate forcers. Following the probabilistic framework of the model, an ensemble of simulations is made over the historical period (1750-2010). We show that the model performs well in reproducing observed past changes in the Earth system such as increased atmospheric concentration of greenhouse gases or increased global mean surface temperature.

  6. Tracing symmetries and their breakdown through phases of heterotic (2,2) compactifications

    Blaszczyk, Michael


    We are considering the class of heterotic $\\mathcal{N}=(2,2)$ Landau-Ginzburg orbifolds with 9 fields corresponding to $A_1^9$ Gepner models. We classify all of its Abelian discrete quotients and obtain 152 inequivalent models closed under mirror symmetry with $\\mathcal{N}=1,2$ and $4$ supersymmetry in 4D. We compute the full massless matter spectrum at the Fermat locus and find a universal relation satisfied by all models. In addition we give prescriptions of how to compute all quantum numbers of the 4D states including their discrete R-symmetries. Using mirror symmetry of rigid geometries we describe orbifold and smooth Calabi-Yau phases as deformations away from the Landau-Ginzburg Fermat locus in two explicit examples. We match the non-Fermat deformations to the 4D Higgs mechanism and study the conservation of R-symmetries. The first example is a $\\mathbb{Z}_3$ orbifold on an E$_6$ lattice where the R-symmetry is preserved. Due to a permutation symmetry of blow-up and torus K\\"{a}hler parameters the R-sym...

  7. Highly structured tensor identities for (2,2)-forms in four dimensions

    Wingbrant, O


    In an n dimensional vector space, any tensor which is antisymmetric in k>n arguments must vanish; this is a trivial consequence of the limited number of dimensions. However, when other possible properties of tensors, for example trace-freeness, are taken into account, such identities may be heavily disguised. Tensor identities of this kind were first considered by Lovelock, and later by Edgar and Hoeglund. In this paper we continue their work. We obtain dimensionally dependent identities for highly structured expressions of products of (2,2)-forms. For tensors possessing more symmetries, such as block symmetry W_{abcd} = W_{cdab}, or the first Bianchi identity W_{a[bcd]} = 0, we derive identities for less structured expressions. These identities are important tools when studying super-energy tensors, and, in turn, deriving identities for them. As an application we are able to show that the Bel-Robinson tensor, the super-energy tensor for the Weyl tensor, satisfies the equation T_{abcy}T^{abcx} = 1/4g^{x}_{y}T...

  8. DNA interaction with Al- N, N'-bis(salicylidene)2,2'-phenylendiamine complex

    Kashanian, S.; Gholivand, M. B.; Ahmadi, F.; Taravati, A.; Colagar, A. Hosseinzadeh


    The Al(III) complex, [Al(salophen)2H 2O]NO 3, was synthesized and characterized by spectroscopic (NMR and FT-IR) techniques. Then the binding of Schiff base complex of [Al(salophen)] + type, where salophen denotes N, N'-bis(salicylidene) 2,2-phenylendiamine to calf thymus DNA, has been investigated by spectrophotometric, circular dichroism, spectrofluorometric, melting temperature and viscosimetric techniques. This Al(III) complex showed absorption hyperchromism in the range of 310-390 nm, increase in melting temperature, some structural changes in specific viscosity, when bound to calf thymus DNA. The binding constant has been determined using absorption measurement and found to be 1.82 × 10 3 M -1 and 1.31 × 10 3 M -1 in HEPES and Tris-HCl buffers, respectively. Also the fluorescence spectral characteristics and interaction of Al-salophen complex with DNA have been studied. Al-salophen bound to DNA showed a marked increase in the fluorescence intensity along with a bathochromic shift (5 nm). The intersection point of the binding isotherm indicated a binding site size of 12 bp per bound complex molecule in both HEPES and Tris-HCl buffers. The experimental results showed that the Al-salophen complex bound to DNA by non-intercalative mode and major groove binding was the preferred mode of interaction

  9. Form factors of descendant operators: reduction to perturbed M(2,2s+1) models

    Lashkevich, Michael [Landau Institute for Theoretical Physics,1a prospekt Akademika Semenova, 142432 Chernogolovka (Russian Federation); Moscow Institute of Physics and Technology,9 Institutsky per., 141707 Dolgoprudny (Russian Federation); Kharkevich Institute for Information Transmission Problems,19 Bolshoy Karetny per., 127994 Moscow (Russian Federation); Pugai, Yaroslav [Landau Institute for Theoretical Physics,1a prospekt Akademika Semenova, 142432 Chernogolovka (Russian Federation); Moscow Institute of Physics and Technology,9 Institutsky per., 141707 Dolgoprudny (Russian Federation)


    In the framework of the algebraic approach to form factors in two-dimensional integrable models of quantum field theory we consider the reduction of the sine-Gordon model to the Φ{sub 13}-perturbation of minimal conformal models of the M(2,2s+1) series. We find in an algebraic form the condition of compatibility of local operators with the reduction. We propose a construction that make it possible to obtain reduction compatible local operators in terms of screening currents. As an application we obtain exact multiparticle form factors for the compatible with the reduction conserved currents T{sub ±2k}, Θ{sub ±(2k−2)}, which correspond to the spin ±(2k−1) integrals of motion, for any positive integer k. Furthermore, we obtain all form factors of the operators T{sub 2k}T{sub −2l}, which generalize the famous TT̄ operator. The construction is analytic in the s parameter and, therefore, makes sense in the sine-Gordon theory.

  10. Crystal Structure and Electronic Structure of a Luminescent Compound 2-(2-Pyridyl) Benzimidazole

    岳淑美; 苏忠民; 马建方; 廖奕; 阚玉和; 张恒君


    The crystal structure of 2-(2-pyridyl) benzimidazole was determined by singlecrystal X-ray diffraction at 193(2) K. It crystallizes in orthorhombic system, space group Pbca with unit cell constants a = 10.6204(7), b = 10.1407(4), c = 18.6327(8) A, Z= 8, V= 2006.7(2) A3, Dc. =1.292 g/cm3, F(000) = 816 andμ(MoKα) = 0.081 mm-1. The structure was refined to R = 0.0317 and wR = 0.0454 for 795 observed reflections with Ⅰ> 2σ(Ⅰ). In the solid state, it has an emission maximum at 369 nm, while in solution (DMSO), the maximum excitation is at 372 nm. Quantum chemistry calculation was performed by the method of density functional theory. Theoretical results show that atom N is the reactive site when coordinating with a metal, and the electronic structure of the title compound presents excellent carrier transport properties.

  11. Molecular spectrum of lanthanide complexes with 2,3-dichlorobenzoic acid and 2,2-bipyridine.

    He, Shu-Mei; Sun, Shu-Jing; Zheng, Jun-Ru; Zhang, Jian-Jun


    With 2,3-dichlorobenzoic acid as the first ligands and 2,2'-bipyridine as the second ligands, the lanthanide complexes [Ln(2,3-DClBA)3bipy]2 [Ln=Nd(a), Sm(b), Eu(c), Tb(d), Dy(e), Ho(f)] have been synthesized. By using Infrared (IR) and Raman (R) spectra, the characteristics of the groups can be identified. The bands of lanthanide complexes have been analyzed and attributed, and clearly demonstrated with the use of the complementarity of IR and R. The experiment reveals that the bands of complexes are affected by lanthanide elements (Ln). The frequency of stretching vibration and breathing vibration of ring, together with the stretching vibration of the carbonyl group (νCO), tends to be rising as the atomic number of lanthanide increasing. Meanwhile, crystallography data demonstrate that the six carbonyl groups have different bond length and bond angle, which can lead to different vibration frequency. The second derivatives of IR show that there are multiple vibration frequencies existing in the symmetrical stretching vibration of the carbonyl group (νsCO). Therefore the second derivative of IR spectrum is a characteristic band of different coordination modes of carbonyl group.

  12. Bis{2-hydroxy-N-[2-(2-pyridylethyl]benzamide}copper(I tetrafluoridoborate

    Zhaodong Wang


    Full Text Available The title complex, [Cu(C14H14N2O22]BF4, is a monomeric copper(I species with linear two-coordinate geometry around the CuI atom. The asymmetric unit contains two half-cations that sit on crystallographic twofold rotation axes. The selected crystal was non-merohedrally twinned by a twofold rotation about an axis normal to the (100 family of planes. The ratio of the twin components refined to 0.4123 (6. Two 2-hydroxy-N-[2-(2-pyridylethyl]benzamide ligands coordinate to each CuI atom via the pyridyl N atom. Intramolecular hydrogen bonding between the phenol OH groups and the amide O atoms imparts rigidity and planarity to the non-coordinating end of the ligand. The cationic complex is linked to the BF4− anions via hydrogen bonding between the amide NH groups in the cations and BF4− anions.

  13. Investigation on the interaction between bovine serum albumin and 2,2-diphenyl-1-picrylhydrazyl

    Li, Xiangrong [Department of Chemistry, School of Basic Medicine, Xinxiang Medical University, Xinxiang, Henan 453003 (China); Chen, Dejun; Wang, Gongke [School of Chemistry and Chemical Engineering, Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, Henan Normal University, 46 Jian-she Road, Mu Ye District, Xinxiang, Henan 453007 (China); Lu, Yan, E-mail: [School of Chemistry and Chemical Engineering, Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, Henan Normal University, 46 Jian-she Road, Mu Ye District, Xinxiang, Henan 453007 (China)


    Albumin represents a very abundant and important circulating antioxidant in plasma. In this paper, the ability of bovine serum albumin (BSA) to scavenge 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical has been investigated using UV–vis absorption spectra. The result shows that the antioxidant activity of BSA against DPPH radical is similar to glutathione and the value of IC{sub 50} is 5.153×10{sup −5} mol L{sup −1}. The interaction between BSA and DPPH has been investigated without or with the eight popular antioxidants (L-ascorbic acid, α-tocopherol, glutathione, melatonin, (+)-catechin hydrate, procyanidine B3, β-carotene and astaxanthin) by means of fluorescence spectroscopy and circular dichroism (CD) spectroscopy. The fluorescence experiments show that DPPH quenches the fluorescence intensity of BSA through a static mechanism. The quenching process of DPPH with BSA is easily affected by the eight antioxidants, however, they cannot change the quenching mechanism of DPPH with BSA. Additionally, as shown by synchronous fluorescence spectroscopy and CD, DPPH may induce conformational and microenvironmental changes of BSA. - Highlights: • The antioxidant activity of BSA against DPPH is similar to glutathione. • DPPH can quench the fluorescence of BSA through a static quenching. • One molecule of DPPH radical reduced by one molecule of BSA. • The eight antioxidants cannot change the quenching mechanism of DPPH with BSA. • The binding parameters are decreased by the introduction of the eight antioxidants.

  14. Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 Tetrachloroethane

    Perez, Silvina; Serra, Pablo; Wolfenson, Alberto; Negrier, Philippe; Tamarit, Josep


    A thorough characterization of the {\\gamma}, {\\beta} and glass phases of deuterated 1,1,2,2 Tetrachloroethane (C2D2Cl4) via Nuclear Quadrupole Resonance and Molecular Dynamic Simulations (MDS) is reported. The presence of molecular reorientations was experimentally observed in the glass phase and in the {\\beta} phase. In the {\\beta} phase, and from MDS, these reorientations are attributed to two possible movements, i.e. a $180^o$ reorientation around the C2 molecular symmetry axis and a reorientation of the molecule between non-equivalent positions. In the glass phase, the spin-lattice relaxation time T1 is of the order of 16 times lower that T1 in the crystalline phase and varies as $T^{-1}$ below 100 K in good agreement with the strong quadrupolar relaxation observed in amorphous materials and in the glassy state of molecular organic systems. The activation energy of molecular reorientations in the glass phase (19 kJ/mol) is comparable to that observed in the glassy crystal of a "molecular cousin" compound,...

  15. 2,2′-(Piperazine-1,4-diyldiethanaminium dibenzoate

    Ignacy Cukrowski


    Full Text Available The asymmetric unit of the title salt C8H22N42+·2C7H5O2−, comprises two independent pairs of half a 2,2′-(piperazine-1,4-diyldiethanaminium dication plus a benzoate anion. The dications are symmetrical and lie across crystallographic centres of inversion. The crystal structure was refined as a two-component pseudo-merohedral twin using the twin law 001 0-10 100 [he domain fractions are 0.8645 (8 and 0.1355 (8]. The anions and cations are linked by N—H...O hydrogen bonds and weak N—H...O intermolecular interactions to form infinite two-dimensional networks parallel to [101]. The conformation adopted by the cation in the crystal structure is very similar to that adopted by the same cation in the structures of the 2-hydroxybenzoate [Cukrowski et al. (2012. Acta Cryst, E68, o2387], the nitrate and the tetrahydrogen pentaborate salts.

  16. Kinetics and mechanism of the oxidation of organic sulphides by 2,2'-bipyridinium chlorochromate

    Shashi Vyas; Pradeep K Sharma


    The oxidation of 34 organic sulphides by 2,2'-bipyridinium chlorochromate (BPCC) resulted in the formation of the corresponding sulphoxides. The reaction is first order with respect to both BPCC and the sulphide, and is catalysed by hydrogen ions. The hydrogen-ion dependence has the form: obs = a+b [H+]. The oxidation was studied in 19 different organic solvents. An analysis of the solvent effect by Swain’s equation showed that the both cation- and anion-solvating powers of the solvents play important roles. The rates of oxidation meta- and -substituted phenyl methyl sulphides were correlated with Charton’s LDR equation. The rates of the -compounds showed excellent correlation with the LDRS equation. Oxidation of the -compounds is more susceptible to the delocalization effect. Oxidation of the -compounds exhibited a greater dependence on the field effect. In the oxidation of the -compounds, the contribution of delocalized effect is slightly more than that of the field effect. The oxidation of alkyl phenyl sulphides is subject to both polar and steric effects of the alkyl groups. Polar reaction constants are negative, indicating an electron-deficient sulphur centre in the rate-determining step. A mechanism involving formation of a sulphurane intermediate in the slow step has been proposed.

  17. Diversity of azido magnetic chains constructed with flexible ligand 2,2'-dipyridylamine.

    Wang, Xiu-Teng; Wang, Xiao-Hua; Wang, Zhe-Ming; Gao, Song


    By employing a flexible molecule, 2,2'-dipyridylamine (dpa), as a bidentate coligand, three azide-bridged one-dimensional coordination polymers, [M(dpa)(N(3))(2)](n) (M = Cu, 1.Cu; Co, 2.Co) and [Ni(dpa)(OAc)(0.5)(N(3))(1.5)(H(2)O)](n) (3.Ni), have been successfully synthesized and structurally and magnetically characterized. They show versatile one-dimensional chain structures. 1.Cu is an EO-N(3) bridged uniform chain; 2.Co is an alternative chain linked by two EO-N(3) and two EE-N(3) bridges. Interestingly, 3.Ni is a zigzag chain linked alternatively by one EE-N(3) and a novel 3-fold bridge, which is composed of two EO-N(3) and one acetate group. This series of azido complexes demonstrates that the flexibility of the dpa ligand plays an important role in directing the structures of the final products. Magnetic studies reveal dominant intrachain antiferromagnetic couplings in compound 1.Cu. Compounds 2.Co and 3.Ni are weak ferromagnets due to the spin canting, with critical temperatures of 12.4 and 32.5 K, respectively.

  18. Limits on Lyman Continuum escape from z=2.2 H-alpha emitting galaxies

    Sandberg, A; Melinder, J; Bik, A; Guaita, L


    The leakage of Lyman continuum photons from star forming galaxies is an elusive parameter. When observed, it provides a wealth of information on star formation in galaxies and the geometry of the interstellar medium, and puts constraints on the role of star forming galaxies in the reionization of the universe. H-alpha-selected galaxies at z~2 trace the highest star formation population at the peak of cosmic star formation history, providing a base for directly measuring Lyman continuum escape. Here we present this method, and highlight its benefits as well as caveats. We also use the method on 10 H-alpha emitters in the Chandra Deep Field South at z=2.2, also imaged with the Hubble Space Telescope in the ultraviolet. We find no individual Lyman continuum detections, and our stack puts a 5 sigma upper limit on the average absolute escape fraction of <24%, consistent with similar studies. With future planned observations, the sample sizes would rapidly increase and the method presented here would provide ver...

  19. (2,2′-Bipyridine(2-formyl-6-methoxyphenolatonickel(II perchlorate

    Cui-Juan Wang


    Full Text Available In the title compound, [Ni(C8H7O3(C10H8N2]ClO4, the NiII atom is in a slightly distorted square-planar coordination by two N atoms from the 2,2′-bipyridine (bipy ligand and two O atoms from the deprotonated 2-formyl-6-methoxyphenolate (mbd ligand. The bipy ligand is nearly coplanar with the NiII square plane, the Ni atom being only 0.042 (2 Å from the mean plane, whereas the benzaldehyde plane is folded with respect to the square plane, making a dihedral angle of 19.17 (8°. One of the O atoms of the perchlorate anion is involved in a weak interaction with the Ni atom, with an Ni—O distance of 2.5732 (18 Å. The packing is stabilized by weak C—H...O interactions.

  20. Syntheses, structures, photoluminescence and photocatalysis of 2D layered lanthanide-carboxylates with 2, 2‧-dithiodibenzoic acid

    Ding, Ling; Zhong, Jie-Cen; Qiu, Xing-Tai; Sun, Yan-Qiong; Chen, Yi-Ping


    Two series of lanthanide-carboxylates, [Ln(2,2‧-dtba)(2,2‧-Hdtba)(EtOH)]n (I:Ln=Eu(1a), Dy(1b)) and [Ln(2,2‧-dtba)(2,2‧-Hdtba)(4,4‧-bpy)0.5]n (II:Ln=Eu(2a), Dy(2b), Tb(2c) 2,2‧-H2dtba=2,2‧-dithiodibenzoic acid, 4,4‧-bpy=4,4‧-bipyridine) have been synthesized under hydrothermal conditions. Interestingly, the H2dtba organic ligand was generated by in situ S-S reaction of 2-mercaptobenzoic acid. Compounds I and II possess different 2D layered structures based on similar 1D [Ln(2,2‧-dtba)]+ chains. Photoluminescence studies reveal that compounds I and II exhibit strong lanthanide characteristic emission bands. Remarkably, Compounds 1b and 2a both exhibit good photocatalytic activity for degradation of Rhodamine-B (Rh-B) under the simulated sunlight irradiation.

  1. Synthesis,Characterization and Crystal Structure of (PhCH2)2Sn(S2CENt2) and (PhCH2)2Sn(S2CNC4H8)2

    尹汉东; 王传华; 等


    Two new dibenzyltin bisditiocarbamates(PhCH2)2 Sn(S2CNEt2)2(1) and (PhCH2)2 Sn(S2CNC4H8)2(2) were synthesized by the reaction of dibenzyltin dichloride with dithiocarbamates and characterized by elemental analysis ,IR,1H NMR and MS spectra.The crystal structures were determined by X-ray single crystal diffraction analysis.In both complexes,the tin atom is six-coordinated in a distorted octahedral configuration.In the crystals of 1,the molecular packing in unit cell reveals that the two adjacent molecules are symmetrically linked to each other in dimers by two Sn S interactions of 0.3816nm.In the crystals of 2,the molecules are packed in the unit cell in one-dimensional chain structure linked by weaker intermolecular S S conmtacts.

  2. Preparation of 2, 2'-bipyridine-4, 4'-dicarbaldehyde Treated with Iodine%碘法制备2,2'-联吡啶-4,4'-二甲醛

    张立攀; 翟凤英; 左超凡


    2,2'-bipyridine-4,4'-dicarbaldehyde was synthesized from 4,4'-dimethyl-2,2'-bipyridine by treated with iodine and dimethylsulfoxide as oxidation system. The characterization of structure was confirmed by melt point and mass spectrometry,and the optimum conditions were obtained through the improvement.%以4,4’-二甲基-2,2’-联吡啶为原料,以单质碘和二甲亚砜混合体系,直接处理得到了2,2'-联吡啶-4,4'-二甲醛,通过熔点和质谱对产物结构进行了表征,并进一步优化,得到最佳工艺条件.

  3. In vivo visualization of alpha-synuclein deposition by carbon-11-labelled 2-[2-(2-dimethylaminothiazol-5-yl)ethenyl]-6-[2-(fluoro)ethoxy]benzoxazole positron emission tomography in multiple system atrophy.

    Kikuchi, Akio; Takeda, Atsushi; Okamura, Nobuyuki; Tashiro, Manabu; Hasegawa, Takafumi; Furumoto, Shozo; Kobayashi, Michiko; Sugeno, Naoto; Baba, Toru; Miki, Yasuo; Mori, Fumiaki; Wakabayashi, Koichi; Funaki, Yoshihito; Iwata, Ren; Takahashi, Shoki; Fukuda, Hiroshi; Arai, Hiroyuki; Kudo, Yukitsuka; Yanai, Kazuhiko; Itoyama, Yasuto


    The histopathological hallmark of multiple system atrophy is the appearance of intracellular inclusion bodies, named glial cytoplasmic inclusions, which are mainly composed of alpha-synuclein fibrils. In vivo visualization of alpha-synuclein deposition should be used for the diagnosis and assessment of therapy and severity of pathological progression in multiple system atrophy. Because 2-[2-(2-dimethylaminothiazol-5-yl)ethenyl]-6-[2-(fluoro)ethoxy] benzoxazole could stain alpha-synuclein-containing glial cytoplasmic inclusions in post-mortem brains, we compared the carbon-11-labelled 2-[2-(2-dimethylaminothiazol-5-yl)ethenyl]-6-[2-(fluoro)ethoxy] benzoxazole positron emission tomography findings of eight multiple system atrophy cases to those of age-matched normal controls. The positron emission tomography data demonstrated high distribution volumes in the subcortical white matter (uncorrected P benzoxazole positron emission tomography is a promising surrogate marker for monitoring intracellular alpha-synuclein deposition in living brains.

  4. A heterogeneous-catalyst-based, microwave-assisted protocol for the synthesis of 2,2'-bipyridines.

    Moore, Lucas R; Vicic, David A


    A new method of preparing 2,2'-bipyridines with short reaction times by using microwave assistance and heterogeneous catalysts has been developed. With a Negishi-like protocol, it was found that Ni/Al(2)O(3)-SiO(2) afforded 2,2'-bipyridine products in up to 86% yield in 1 h. Palladium supported on alumina also provided yields of 2,2'-bipyridines comparable to those seen for homogeneous PEPPSI (1,3-diisopropylimidazol-2-ylidene)(3-chloropyridyl)palladium(II)dichloride) and tetrakis(triphenylphosphanyl)palladium complexes.

  5. Intravascular ultrasonic-photoacoustic (IVUP) endoscope with 2.2-mm diameter catheter for medical imaging.

    Bui, Nhat Quang; Hlaing, Kyu Kyu; Nguyen, Van Phuc; Nguyen, Trung Hau; Oh, Yun-Ok; Fan, Xiao Feng; Lee, Yong Wook; Nam, Seung Yun; Kang, Hyun Wook; Oh, Junghwan


    Intravascular ultrasound (IVUS) imaging is extremely important for detection and characterization of high-risk atherosclerotic plaques as well as gastrointestinal diseases. Recently, intravascular photoacoustic (IVPA) imaging has been used to differentiate the composition of biological tissues with high optical contrast and ultrasonic resolution. The combination of these imaging techniques could provide morphological information and molecular screening to characterize abnormal tissues, which would help physicians to ensure vital therapeutic value and prognostic significance for patients before commencing therapy. In this study, integration of a high-frequency IVUS imaging catheter (45MHz, single-element, unfocused, 0.7mm in diameter) with a multi-mode optical fiber (0.6mm in core diameter, 0.22 NA), an integrated intravascular ultrasonic-photoacoustic (IVUP) imaging catheter, was developed to provide spatial and functional information on light distribution in a turbid sample. Simultaneously, IVUS imaging was co-registered to IVPA imaging to construct 3D volumetric sample images. In a phantom study, a polyvinyl alcohol (PVA) tissue-mimicking arterial vessel phantom with indocyanine green (ICG) and methylene blue (MB) inclusion was used to demonstrate the feasibility of mapping the biological dyes, which are used in cardiovascular and cancer diagnostics. For the ex vivo study, an excised sample of pig intestine with ICG was utilized to target the biomarkers present in the gastrointestinal tumors or the atherosclerotic plaques with the proposed hybrid technique. The results indicated that IVUP endoscope with the 2.2-mm diameter catheter could be a useful tool for medical imaging. Copyright © 2015 Elsevier Ltd. All rights reserved.

  6. Rectification in tunneling junctions: 2,2'-bipyridyl-terminated n-alkanethiolates.

    Yoon, Hyo Jae; Liao, Kung-Ching; Lockett, Matthew R; Kwok, Sen Wai; Baghbanzadeh, Mostafa; Whitesides, George M


    Molecular rectification is a particularly attractive phenomenon to examine in studying structure-property relationships in charge transport across molecular junctions, since the tunneling currents across the same molecular junction are measured, with only a change in the sign of the bias, with the same electrodes, molecule(s), and contacts. This type of experiment minimizes the complexities arising from measurements of current densities at one polarity using replicate junctions. This paper describes a new organic molecular rectifier: a junction having the structure Ag(TS)/S(CH2)11-4-methyl-2,2'-bipyridyl//Ga2O3/EGaIn (Ag(TS): template-stripped silver substrate; EGaIn: eutectic gallium-indium alloy) which shows reproducible rectification with a mean r(+) = |J(+1.0 V)|/|J(-1.0 V)| = 85 ± 2. This system is important because rectification occurs at a polarity opposite to that of the analogous but much more extensively studied systems based on ferrocene. It establishes (again) that rectification is due to the SAM, and not to redox reactions involving the Ga2O3 film, and confirms that rectification is not related to the polarity in the junction. Comparisons among SAM-based junctions incorporating the Ga2O3/EGaIn top electrode and a variety of heterocyclic terminal groups indicate that the metal-free bipyridyl group, not other features of the junction, is responsible for the rectification. The paper also describes a structural and mechanistic hypothesis that suggests a partial rationalization of values of rectification available in the literature.

  7. Domain III regulates N-type (CaV2.2) calcium channel closing kinetics

    Yarotskyy, Viktor; Gao, Guofeng; Peterson, Blaise Z.


    CaV2.2 (N-type) and CaV1.2 (L-type) calcium channels gate differently in response to membrane depolarization, which is critical to the unique physiological functions mediated by these channels. We wondered if the source for these differences could be identified. As a first step, we examined the effect of domain exchange between N-type and L-type channels on activation-deactivation kinetics, which were significantly different between these channels. Kinetic analysis of chimeric channels revealed N-channel-like deactivation for all chimeric channels containing N-channel domain III, while activation appeared to be a more distributed function across domains. This led us to hypothesize that domain III was an important regulator of N-channel closing. This idea was further examined with R-roscovitine, which is a trisubstituted purine that slows N-channel deactivation by exclusively binding to activated N-channels. L-channels lack this response to roscovitine, which allowed us to use N-L chimeras to test the role of domain III in roscovitine modulation of N-channel deactivation. In support of our hypothesis, all chimeric channels containing the N-channel domain III responded to roscovitine with slowed deactivation, while those chimeric channels with L-channel domain III did not. Thus a combination of kinetic and pharmacological evidence supports the hypothesis that domain III is an important regulator of N-channel closing. Our results support specialization of gating functions among calcium channel domains. PMID:22205645

  8. Water Hydraulic 2/2 Directional Valve with Plane Piston Structure

    GONG Yongjun; YANG Huayong; WANG Zuwen


    Due to the fire resistance and environmental compatibility, using water as the working fluid in hydraulic circuits is receiving an increasing attention by both manufactures and users. This hydraulic directional valve is developed. When new water hydraulic directional valve is designed and manufactured, this paper introduces a water hydraulic 2/2 directional valve and its principle. The valve is composed of a hydraulically operated seat valve and a magnetic 3/2 direction valve. Aimed at the serious leakage and impact generating easily in reversing suddenly, an improved structure of water space seal is changed to direct seal, compaction force between main valve spool and main valve pocket was logically designed and damper in pilot valve port is matched with sensitive cavity in main valve. From the view of flow control, the methods of cavitation resistance of the directional water hydraulic valve are investigated. The computational fluid dynamics approaches are applied to obtain static pressure distributions and cavitation images in the channel of the main stage of the valve with two kinds of structure. The results show that the method of optimized spout can effectively restrain cavitation. The work provides some useful reference for developing water hydraulic control valve with the Dower noise and lower vibration. Meantime, the structural parameters are optimized on the basis of information obtained from simulation. Static test, dynamic test and life test are accomplished, and the results show that the water hydraulic directional valve possesses good property, its pressure loss is 1.1 MPa lower, switching time is shorter than 0.025 s, and its strike crest is 0.8 MPa lower. The valve possess fine dynamic performance with the characteristic rapidly action and lower implusion.

  9. 2-((2-((dimethylamino)methyl)phenyl)thio)-5-iodophenylamine (ADAM): an improved serotonin transporter ligand

    Oya, Shunichi; Choi, S.-R.; Hou, Catherine; Mu Mu; Kung, M.-P.; Acton, Paul D.; Siciliano, Michael; Kung, Hank F. E-mail:


    Serotonin transporters (SERT) are target-sites for commonly used antidepressants, such as fluoxetine, paroxetine, sertraline, and so on. Imaging of these sites in the living human brain may provide an important tool to evaluate the mechanisms of action as well as to monitor the treatment of depressed patients. Synthesis and characterization of an improved SERT imaging agent, ADAM (2-((2-((dimethylamino)methyl)phenyl)thio)-5-iodophenylamine)(7) was achieved. The new compound, ADAM(7), displayed an extremely potent binding affinity toward SERT (K{sub i}=0.013 nM, in membrane preparations of LLC-PK{sub 1}-cloned cell lines expressing the specific monoamine transporter). ADAM(7) also showed more than 1,000-fold selectivity for SERT over norepinephrine transporter (NET) and dopamine transporter (DAT) (K{sub i}=699 and 840 nM, for NET and DAT, respectively). The radiolabeled compound [{sup 125}I]ADAM(7) showed an excellent brain uptake in rats (1.41% dose at 2 min post intravenous [IV] injection), and consistently displayed the highest uptake (between 60-240 min post IV injection) in hypothalamus, a region with the highest density of SERT. The specific uptake of [{sup 125}I]ADAM(7) in the hypothalamus exhibited the highest target-to-nontarget ratio ([hypothalamus - cerebellum]/cerebellum was 3.97 at 120 min post IV injection). The preliminary imaging study of [{sup 123}I]ADAM in the brain of a baboon by single photon emission computed tomography (SPECT) at 180-240 min post IV injection indicated a specific uptake in midbrain region rich in SERT. These data suggest that the new ligand [{sup 123}I]ADAM(7) may be useful for SPECT imaging of SERT binding sites in the human brain.

  10. Catalytic effects of functionalized carbon nanotubes on dehydrochlorination of 1,1,2,2-tetrachloroethane.

    Chen, Weifeng; Zhu, Dongqiang; Zheng, Shourong; Chen, Wei


    The environmental implications of carbon nanomaterials have received much attention. Nonetheless, little is known about how carbon nanomaterials might affect the abiotic transformation of organic contaminants in aquatic environments. In this study, we observed that three functionalized multiwalled carbon nanotubes (MWCNTs)-including a hydroxylated MWCNT (OH-MWCNT), a carboxylated MWCNT (COOH-MWCNT), and an aminated MWCNT (NH2-MWCNT)-all had strong catalytic effects on the dehydrochlorination of 1,1,2,2-tetrachloroethane (TeCA) at three different pH (7, 8, and 9); notably, the most significant effects (up to 130% increase in reaction rate) were observed at pH 7, at which reaction kinetics was very slow in the absence of MWCNT. The primary mechanism was that the -NH2 group and the deprotonated -COOH and -OH groups serve as bases to catalyze the reaction. Modeling results indicate that at any given pH the transformation kinetic constants of MWCNT-adsorbed TeCA were up to 2 orders of magnitude greater than the respective kinetic constant of dissolved TeCA. The overall catalytic effects of the MWCNTs depended both on the basicity of the surface functionalities of MWCNT and on the adsorption affinities of MWCNT for TeCA. Interestingly, Suwannee River humic acid-selected as a model dissolved organic matter-had negligible effects on the dehydrochlorination kinetics, even though it is rich in surface O-functionalities. An important environmental implication is that carbon nanotubes released into the environment might significantly affect the fate of chlorinated solvents.

  11. A solid chelating ligand: periodic mesoporous organosilica containing 2,2'-bipyridine within the pore walls.

    Waki, Minoru; Maegawa, Yoshifumi; Hara, Kenji; Goto, Yasutomo; Shirai, Soichi; Yamada, Yuri; Mizoshita, Norihiro; Tani, Takao; Chun, Wang-Jae; Muratsugu, Satoshi; Tada, Mizuki; Fukuoka, Atsushi; Inagaki, Shinji


    Synthesis of a solid chelating ligand for the formation of efficient heterogeneous catalysts is highly desired in the fields of organic transformation and solar energy conversion. Here, we report the surfactant-directed self-assembly of a novel periodic mesoporous organosilica (PMO) containing 2,2'-bipyridine (bpy) ligands within the framework (BPy-PMO) from a newly synthesized organosilane precursor [(i-PrO)3Si-C10H6N2-Si(Oi-Pr)3] without addition of any other silane precursors. BPy-PMO had a unique pore-wall structure in which bipyridine groups were densely and regularly packed and exposed on the surface. The high coordination ability to metals was also preserved. Various bipyridine-based metal complexes were prepared using BPy-PMO as a solid chelating ligand such as Ru(bpy)2(BPy-PMO), Ir(ppy)2(BPy-PMO) (ppy = 2-phenylpyridine), Ir(cod)(OMe)(BPy-PMO) (cod = 1,5-cyclooctadiene), Re(CO)3Cl(BPy-PMO), and Pd(OAc)2(BPy-PMO). BPy-PMO showed excellent ligand properties for heterogeneous Ir-catalyzed direct C-H borylation of arenes, resulting in superior activity, durability, and recyclability to the homogeneous analogous Ir catalyst. An efficient photocatalytic hydrogen evolution system was also constructed by integration of a Ru-complex as a photosensitizer and platinum as a catalyst on the pore surface of BPy-PMO without any electron relay molecules. These results demonstrate the great potential of BPy-PMO as a solid chelating ligand and a useful integration platform for construction of efficient molecular-based heterogeneous catalysis systems.

  12. On twistor transformations and invariant differential operator of simple Lie group G2(2)

    Wang, Wei


    The twistor transformations associated to the simple Lie group G2 are described explicitly. We consider the double fibration G_2/P_2 xleftarrow {η } {G_2/B} xrArr {tau }G_2/P_1, where P1 and P2 are two parabolic subgroups of G2 and B is a Borel subgroup, and its local version: H^*_2 xleftarrow {η } F xrArr {tau } H_1, where H_1 is the Heisenberg group of dimension 5 embedded in the coset space G2/P1, F = {CP}^1 × H_1 and H^*_2 contains the nilpotent Lie group H_2 of step three. The Baker-Campbell-Hausdorff formula is used to parametrize the coset spaces, coordinates charts, their transition functions and the fibers of the projection η as complex curves. We write down the relative De-Rham sequence on F along the fibers and push it down to H_1 to get a family of matrix-valued differential operators {D}_k. Then we establish a kind of Penrose correspondence for G2: the kernel of {D}_k is isomorphic to the first cohomology of the sheaf {O} (-k ) over H^*_2. We also give the Penrose-type integral transformation u = Pf for fin {O} (-k ), which gives solutions to equations {D}_ku=0. When restricted to the real Heisenberg group, the differential operators are invariant under the action of G2(2). Exchanging P1 and P2, we derive corresponding results on H_2.

  13. Hydrogeological characterisation and modelling of deformation zones and fracture domains, Forsmark modelling stage 2.2

    Follin, Sven (SF GeoLogic AB, Taeby (SE)); Leven, Jakob (Swedish Nuclear Fuel and Waste Management Co., Stockholm (SE)); Hartley, Lee; Jackson, Peter; Joyce, Steve; Roberts, David; Swift, Ben (Serco Assurance, Harwell (GB))


    The work reported here collates the structural-hydraulic information gathered in 21 cored boreholes and 32 percussion-drilled boreholes belonging to Forsmark site description, modelling stage 2.2. The analyses carried out provide the hydrogeological input descriptions of the bedrock in Forsmark needed by the end users Repository Engineering, Safety Assessment and Environmental Impact Assessment; that is, hydraulic properties of deformation zones and fracture domains. The same information is also needed for constructing 3D groundwater flow models of the Forsmark site and surrounding area. The analyses carried out render the following conceptual model regarding the observed heterogeneity in deformation zone transmissivity: We find the geological division of the deterministically modelled deformation zones into eight categories (sets) useful from a hydrogeological point of view. Seven of the eight categories are steeply dipping, WNW, NW, NNW, NNE, NE, ENE and EW, and on is gently dipping, G. All deformation zones, regardless of orientation (strike and dip), are subjected to a substantial decrease in transmissivity with depth. The data gathered suggest a contrast of c. 20,000 times for the uppermost one kilometre of bedrock, i.e. more than four orders of magnitude. The hydraulic properties below this depth are not investigated. The lateral heterogeneity is also substantial but more irregular in its appearance. For instance, for a given elevation and deformation zone category (orientation), the spatial variability in transmissivity within a particular deformation zone appears to be as large as the variability between all deformation zones. This suggests that the lateral correlation length is shorter than the shortest distance between two adjacent observation points and shorter than the category spacing. The observation that the mean transmissivity of the gently-dipping deformation zones is c. one to two orders of magnitude greater than the mean transmissivities of all

  14. Crystal structure of bis-(2,2'-bi-pyridine-κ(2) N,N')bis-(thio-cyanato-κN)mang-anese(II) 2,2'-bi-pyridine monosolvate.

    Suckert, Stefan; Jess, Inke; Näther, Christian


    In the crystal structure of the mononuclear title compound, [Mn(NCS)2(C10H8N2)2]·C10H8N2, the Mn(II) cation is coordin-ated in an all-cis configuration by two N-bound thio-cyanate anions and two 2,2'-bi-pyridine ligands within a slightly distorted octa-hedral environment. The asymmetric unit consists of one Mn(II) cation, two thio-cyanate anions and two 2,2'-bi-pyridine ligands, as well as two non-coordinating 2,2'-bi-pyridine ligands that are each located on centres of inversion. In the crystal structure, the discrete [Mn(NCS)2(C10H8N2)2] complex mol-ecules are arranged in such a way that cavities are formed, in which the solvent 2,2'-bi-pyridine mol-ecules are located. Apart from van der Waals forces, there are no remarkable inter-molecular inter-actions present in the crystal structure.

  15. 啤酒酵母XB05及其突变株JY2-2的RAPD分析%The RAPD Analysis of Brewer's Yeast XB05 and Its Mutant Strain JY2-2

    曾婷; 刘月英


    菌株JY2-2是啤酒酵母(Saccharomyces cerevisiae)XB05经半导体激光诱变筛选得到的优良菌株.为了从分子水平考察菌株JY2-2与XB05的差异,为酵母菌株JY2-2的鉴定提供分子依据,我们运用随机扩增多态性DNA(RAPD)技术对啤酒酵母XB05和JY2-2进行全基因组分析.用27条随机引物对这两株酵母菌进行扩增,结果得到5条可产生较多扩增条带,并具有较丰富多态性的随机引物,每条引物可扩增8~20条DNA条带,分子量大小在100~3000bp之间.菌株XB05和JY2-2的DNA遗传相似系数为0.794,可以认为菌株JY2-2是啤酒酵母XB05的突变株.

  16. Ontogenetic distribution of the transcription factor Nkx2.2 in the developing forebrain of Xenopus laevis

    Laura eDominguez


    Full Text Available The expression of the Nkx2.2 gene is involved in the organization of the alar-basal boundary in the forebrain of vertebrates. Its expression in different diencephalic and telencephalic regions, helped to define distinct progenitor domains in mouse and chick. Here we investigated the pattern of Nkx2.2 protein distribution throughout the development of the forebrain of the anuran amphibian, Xenopus laevis. We used immunohistochemical and in situ hybridization techniques for its detection in combination with other essential territorial markers in the forebrain. No expression was observed in the telencephalon. In the alar hypothalamus, Nkx2.2 positive cells were scattered in the suprachiasmatic territory, but also in the supraoptoparaventricular area, as defined by the expression of the transcription factor Otp and the lack of xDll4. In the basal hypothalamus Nkx2.2 expressing cells were localized in the tuberal region, with the exception of the arcuate nucleus, rich in Otp expressing cells. In the diencephalon it was expressed in all three prosomeres (P1-P3 and not in the zona limitans intrathalamica. The presence of Nkx2.2 expressing cells in P3 was restricted to the alar portion, as well as in prosomere P2, whereas in P1 the Nkx2.2 expressing cells were located in the basal plate and identified the alar/basal boundary. These results showed that Nkx2.2 and Sonic hedgehog are expressed in parallel adjacent stripes along the anterior-posterior axis. The results of this study showed a conserved distribution pattern of Nkx2.2 among vertebrates, crucial to recognize subdivisions that are otherwise indistinct, and supported the relevance of this transcription factor in the organization of the forebrain, particularly in the delineation of the alar/basal boundary of the forebrain.

  17. On the reduction of generalized polylogarithms to Li n and Li2 ,2 and on the evaluation thereof

    Frellesvig, Hjalte; Tommasini, Damiano; Wever, Christopher


    We give expressions for all generalized polylogarithms up to weight four in terms of the functions log, Li n , and Li2,2, valid for arbitrary complex variables. Furthermore we provide algorithms for manipulation and numerical evaluation of Li n and Li2,2, and add codes in Mathematica and C++ implementing the results. With these results we calculate a number of previously unknown integrals, which we add in appendix C.

  18. Photocatalytic water decontamination by the zeolite-y entrapped ruthenium tris-2,2 bipyridine complex

    Szulbinski, W.S.; Malato Rodirguez, S.; Gernjak, W.


    The zeolite-Y entrapped ruthenium tris-2,2-bipyridine complex externally loaded with platinum (Z-[Ru(bpp){sub 3}]''2+/Pt) has been examined as a novel photocatalyst for wastewater treatment in flow reactors of the pilot plant at the Plataforma Solar de Almeria, in Sapin. The catalyst generated by the template synthesis of [Ru(bpy){sub 3}]''2+ within the zeolite-Y supercharges (with the occupancy of one the [Ru(bpy){sub 3}]'' molecule per five the zeolite supercharges), and then platinized (1% wt) of the resulting Z-[Ru(bpy){sub 3}]''2+. The catalytic activity of Z-[u(bpy){sub 3}]''2+/Pt for waste-water treatment has been compared to that of TiO{sub 2} as the standard. For this phenol (PhOH) and pirimicarb ( a pesticide) have been used as models for water pollutants. By kinetics measurements, it has been documented that Z-[Ru(bpy){sub 3}]''2+/Pt decomposes PhOH with the relative photonic efficiency of {zeta}=0.37, assuming that{zeta}=1.0 for TiO{sub 2}, under the same experimental conditions. To improve the Z-[Ru(bpy){sub 3}]''2+/Pt photocatalytic activity, all the zeolite super cages have to be occupied with [Ru(bpy){sub 3}]''2+ modules, since this might increase the rate of the photoinduced electron transfer reaction. Moreover, it has been revealed that Z-[Ru(bpy){sub 3}]''2+/Pt is mostly active at the visible range of the solar radiation, at which TiO{sub 2} is inactive and unable to decompose organic pollutants. This has been supported by the diffuse reflectance spectroscopic measurement exhibiting the electronic absorption of Z-[Ru(bpy){sub 3}]''2*/pt at {lambda}{sub m}ax=454 nm. (Author) 15 refs.

  19. Bipyridine (2,2′-dipyridyl) potentiates Escherichia coli lethality induced by nitrogen mustard mechlorethamine

    De Alencar, T.A.M.; Wilmart-Gonçalves, T.C.; Vidal, L.S.; Fortunato, R.S.; Leitão, A.C. [Laboratório de Radiobiologia Molecular (Brazil); Lage, C., E-mail: [Laboratório de Radiações em Biologia (Brazil)


    Highlights: • Reduction of Fe{sup 2+} ensues a respiratory burst to reduce the oxidized iron pool. • Through Harber–Weiss recycling, superoxide electrons can reduce oxidized iron. • Redox imbalance sensitized repair proficient Escherichia coli to mustard lethal crosslinks. • A stronger synergism impacted survival of a superoxide dismutase-deficient strain. • Anti-cancer cocktails added of an iron chelator may impact hypoxia and genotoxicity. - Abstract: Alkylating agents are used in anti-tumor chemotherapy because they bind covalently to DNA and generate adducts that may lead to cell death. Bifunctional (HN2) and monofunctional (HN1) nitrogen are two such agents, and HN2 was the first drug successfully employed in anti-leukemia chemotherapy. Currently, HN2 is used either alone or combined with other drugs to treat Hodgkin's disease. It is well known that several crosslinking agents require metabolic activation via reactive oxygen species (ROS) to exert their lethal effects. The objective of this work was therefore to determine whether the abovementioned mustards would also require metabolic activation to exert lethal action against Escherichia coli. For this purpose, we measured survival following exposure to HN2 in E. coli strains that were deficient in nucleotide excision repair (uvrA NER mutant), base excision repair (xthA nfo nth fpg BER mutant) or superoxide dismutase (sodAB mutant) activity. We also performed the same experiments in cells pretreated with an iron chelator (2,2′-dipyridyl, DIP). The NER and BER mutants were only sensitive to HN2 treatment (survival rates similar to those of the wild-type were achieved with 5-fold lower HN2 doses). However, wild-type and sodAB strains were not sensitive to treatment with HN2. In all tested strains, survival dropped by 2.5-fold following pretreatment with DIP compared to treatment with HN2 alone. Furthermore, DIP treatment increased ROS generation in both wild type and sodAB-deficient strains

  20. A novel serotonin transporter ligand: (5-Iodo-2-(2-dimethylaminomethylphenoxy)-benzyl alcohol

    Zhuang, Z.-P.; Choi, S.-R.; Hou, Catherine; Mu Mu; Kung, M.-P. E-mail:; Acton, Paul D.; Kung, Hank F


    The serotonin transporters (SERT) are the primary binding sites for selective serotonin reuptake inhibitors, commonly used antidepressants such as fluoxetine, sertraline, and paroxetine. Imaging of SERT with positron emission tomography and single photon emission computed tomography in humans would provide a useful tool for understanding how alterations of this system are related to depressive illnesses and other psychiatric disorders. In this article the synthesis and characterization of [{sup 125}I]ODAM [(5-iodo-2-(2-dimethylaminomethylphenoxy)-benzyl alcohol, 9)] as an imaging agent in the evaluation of central nervous system SERT are reported. A new reaction scheme was developed for the preparation of compound 9, ODAM, and the corresponding tri-n-butyltin derivative 10. Upon reacting 10 with hydrogen peroxide and sodium[{sup 125}I]iodide, the radiolabeled [{sup 125}I]9 was obtained in good yield (94% yield, radiochemical purity >95%). In an initial binding study using cortical membrane homogenates of rat brain, ODAM displayed a good binding affinity with a value of K{sub i}=2.8{+-}0.88 nM. Using LLC-PK{sub 1} cells specifically expressing the individual transporter (i.e. dopamine [DAT], norepinephrine [NET], and SERT, respectively), ODAM showed a strong inhibition on SERT (K{sub i}=0.12{+-}0.02 nM). Inhibition constants for the other two transporters were lower (K{sub i}=3.9{+-}0.7 {mu}M and 20.0 {+-} 1.9 nM for DAT and NET, respectively). Initial biodistribution study in rats after an intravenous (IV) injection of [{sup 125}I]ODAM showed a rapid brain uptake and washout (2.03, 1.49, 0.79, 0.27, and 0.07% dose/organ at 2, 30, 60, 120, and 240 min, respectively). The hypothalamus region where the serotonin neurons are located exhibited a high specific uptake. Ratios of hypothalamus-cerebellum/cerebellum based on percent dose per gram of these two regions showed values of 0.35, 0.86, 0.86, 0.63, and 0.34 at 2, 30, 60, 120, and 240 min, post-IV injection

  1. 二(2,2,2-三硝基乙基)硝胺的热安全性和密度泛函理论研究%The Thermal Safety and A Density Functional Theoretical Study on Bis(2,2,2-Trinitroethyl)-Nitramine (BTNNA)

    胡荣祖; 赵凤起; 高红旭; 马海霞; 张海; 徐抗震; 赵宏安; 姚二岗


    借助二(2,2,2-三硝基乙基)硝胺(BTNNA)的恒容标准燃烧热(Qc),不同加热速率(β)非等温DSC曲线离开基线的初始温度(T0)、onest温度(Te)、最大蜂顶温度,由Kissinger法和Ozawa法所得的热分解反应活化能(EK and Eo)和指前因子(AK),从方程lnβi=ln[A0/be0(or p0)G(α)]+be0(or p0)Te(orp)i所得的be0(or p0)值,从方程lnβi=ln[A0/(αe0(ir p0)+1)G(α)]+lnTe(or p)i所得的ae0(or p0)值,从方程ln(βi/Tei-T0i)=ln[A0/G(α)]+bTei所得的b值,从方程ln(βi/Tei-T0i)=ln[A0/G(α)]+alnTi所得的a值,估算的比热容(cp)、密度(ρ)、热导率(λ)和分解热(Qd,取爆热之半)数据,Zhang-Hu-Xie-Li公式,Hu-Yang-liang-Xie公式,基于Berthelot方程和Harcourt-Esson方程计算热爆炸临界温度的公式,Smith方程,Friedman公式,Bruckman Guillet公式,热力学公式和Wang-Du公式,计算了由理想燃烧反应和和Hess定律得到的BTNNA的恒容标准燃烧能△cU(BTNNA,s,298.15K)和标准生成焓△fH0m (BTNNA,s,298.15K),β→0时的T0、Te和Tp值(T00、Te0和Tp0),热爆炸临界温度(Tbe和Tbp),绝热至爆时间(tTIad),撞击感度50%落高(H50),热点起爆临界温度(Ter),被310K环境包围的半厚和半径为一米的无限大平板、无限长圆柱和球形BTNNA的热感度概率密度函数S(T),相应于S(T) vs T关系曲线最大值的峰温(TS(T)max),安全度(SD),临界热爆炸环境温度(Tacr)和热爆炸概率(PTE).得到了评价BTNNA热安全性的下列结果:(1)△cU(BTNNA,s,298.15K)=-2184.57kJ· mol-1和△fH0m(BTNNA,s,298.15K)=(14.08±0.53)kJ· mol-1;(2)T00 =356.89K,TSADT=Te0=374.75K,Tp0=430.04K,Tbc0=387.11K,Tbp0 =439.20K; (3)当EK=128040J·mol-1,AK=1012.865s-1,cp=1.21J·g-1·K-1,Qd =2725.88J·g-1,T0=Te0=430.04K,T=Tb=442.68K,f(α)=(1-α)n,a=10-3cm,ρ=1.97g·cm-3,t-t0=10-4s,Troom=293.15K,λ=31.4×10-4J·cm-1·s-1时,H50=12.50cm,tTIad=1.73(n=0)s,1.75(n=2)s,Tcr,hot,spot=446.41℃,对无限大平板,TS(T)max=303.5K,Tacr=298.77K,SD=14.57%,PTE=85.43%,对无限长圆柱,TA(T)max=308

  2. Subseasonal variability and predictability of the Arctic Oscillation/North Atlantic Oscillation in BCC_AGCM2.2

    Zuo, Jinqing; Ren, Hong-Li; Wu, Jie; Nie, Yu; Li, Qiaoping


    The subseasonal variability and predictability of the Arctic Oscillation/North Atlantic Oscillation (AO/NAO) is evaluated using a full set of hindcasts generated from the Beijing Climate Center Atmospheric General Circulation Model version 2.2 (BCC_AGCM2.2). It is shown that the predictability of the monthly mean AO/NAO index varies seasonally, with the highest predictability during winter (December-March) and the lowest during autumn (August-November), with respect to both observations and BCC_AGCM2.2 results. As compared with the persistence prediction skill of observations, the model skillfully predicts the monthly mean AO/NAO index with a one-pentad lead time during all winter months, and with a lead time of up to two pentads in December and January. During winter, BCC_AGCM2.2 exhibits an acceptable skill in predicting the daily AO/NAO index of ∼9 days, which is higher than the persistence prediction skill of observations of ∼4 days. Further analysis suggests that improvements in the simulation of storm track activity, synoptic eddy feedback, and troposphere-stratosphere coupling in the Northern Hemisphere could help to improve the prediction skill of subseasonal AO/NAO variability by BCC_AGCM2.2 during winter. In particular, BCC_AGCM2.2 underestimates storm track activity intensity but overestimates troposphere-stratosphere coupling, as compared with observations, thus providing a clue to further improvements in model performance.

  3. A novel CaV2.2 channel inhibition by piracetam in peripheral and central neurons.

    Bravo-Martínez, Jorge; Arenas, Isabel; Vivas, Oscar; Rebolledo-Antúnez, Santiago; Vázquez-García, Mario; Larrazolo, Arturo; García, David E


    No mechanistic actions for piracetam have been documented to support its nootropic effects. Voltage-gated calcium channels have been proposed as a promising pharmacological target of nootropic drugs. In this study, we investigated the effect of piracetam on Ca(V)2.2 channels in peripheral neurons, using patch-clamp recordings from cultured superior cervical ganglion neurons. In addition, we tested if Ca(V)2.2 channel inhibition could be related with the effects of piracetam on central neurons. We found that piracetam inhibited native Ca(V)2.2 channels in superior cervical ganglion neurons in a dose-dependent manner, with an IC(50) of 3.4 μmol/L and a Hill coefficient of 1.1. GDPβS dialysis did not prevent piracetam-induced inhibition of Ca(V)2.2 channels and G-protein-coupled receptor activation by noradrenaline did not occlude the piracetam effect. Piracetam altered the biophysical characteristics of Ca(V)2.2 channel such as facilitation ratio. In hippocampal slices, piracetam and ω-conotoxin GVIA diminished the frequency of excitatory postsynaptic potentials and action potentials. Our results provide evidence of piracetam's actions on Ca(V)2.2 channels in peripheral neurons, which might explain some of its nootropic effects in central neurons.

  4. Rock Mechanics Forsmark. Site descriptive modelling Forsmark stage 2.2

    Glamheden, Rune; Fredriksson, Anders (Golder Associates AB (SE)); Roeshoff, Kennert; Karlsson, Johan (Berg Bygg Konsult AB (SE)); Hakami, Hossein (Itasca Geomekanik AB (SE)); Christiansson, Rolf (Swedish Nuclear Fuel and Waste Management Co., Stockholm (SE))


    The Swedish Nuclear Fuel and Waste Management Company (SKB) is undertaking site characterisation at two different locations, Forsmark and Laxemar/Simpevarp, with the objective of siting a geological repository for spent nuclear fuel. The characterisation of a site is an integrated work carried out by several disciplines including geology, rock mechanics, thermal properties, hydrogeology, hydrogeochemistry and surface systems. This report presents the rock mechanics model of the Forsmark site up to stage 2.2. The scope of work has included compilation and analysis of primary data of intact rock and fractures, estimation of the rock mass mechanical properties and estimation of the in situ state of stress at the Forsmark site. The laboratory results on intact rock and fractures in the target volume demonstrate a good quality rock mass that is strong, stiff and relatively homogeneous. The homogeneity is also supported by the lithological and the hydrogeological models. The properties of the rock mass have been initially estimated by two separate modelling approaches, one empirical and one theoretical. An overall final estimate of the rock mass properties were achieved by integrating the results from the two models via a process termed 'Harmonization'. Both the tensile tests, carried out perpendicular and parallel to the foliation, and the theoretical analyses of the rock mass properties in directions parallel and perpendicular to the major principal stress, result in parameter values almost independent of direction. This indicates that the rock mass in the target volume is isotropic. The rock mass quality in the target volume appears to be of high and uniform quality. Those portions with reduced rock mass quality that do exist are mainly related to sections with increased fracture frequency. Such sections are associated with deformation zones according to the geological description. The results of adjacent rock domains and fracture domains of the target

  5. Mercury- and cadmium-assisted [2 + 2] cyclodimerization of tert-butylselenium diimide.

    Karhu, Aino J; Rautiainen, J Mikko; Oilunkaniemi, Raija; Chivers, Tristram; Laitinen, Risto S


    The complexes [MCl2{N,N'-(t)BuNSe(μ-N(t)Bu)2SeN(t)Bu}] [M = Cd (1), Hg (2)] were obtained in high yields by the reaction of tert-butylselenium diimide Se(IV)(N(t)Bu)2 with CdCl2 or HgCl2 in tetrahydrofuran. Recrystallization of 1 and 2 from acetonitrile (MeCN) afforded yellow crystals of 1·MeCN and 2·MeCN, respectively. Isomorphic 1·MeCN and 2·MeCN contain an unprecedented dimeric selenium diimide ligand, which is N,N'-chelated to the metal through exocyclic imido groups. In addition to the complexes 1 and 2, the (77)Se NMR spectra of acetonitrile solutions of 1·MeCN and 2·MeCN indicated the presence of the dimeric (t)BuNSe(μ-N(t)Bu)2SeN(t)Bu, monomeric Se(IV)(N(t)Bu)2, and cyclic selenium imides. Density functional theory calculations at the PBE0/def2-TZVPP level of theory were used to assign the (77)Se resonances of the dimer. A comparison of Gibbs energies of formation of some metal dichloride complexes [MCl2{N,N'-Se(IV)(N(t)Bu)2}] and [MCl2{N,N'-(t)BuNSe(μ-N(t)Bu)2SeN(t)Bu}] (M = Zn, Cd, Hg) indicated that the formation of complexes containing a dimeric selenium diimide ligand is favored over those containing a monomeric ligand for the group 12 metals. In the case of the group 10 metal halogenides (M = Ni, Pd, Pt), the Gibbs energies of the complexes with monomeric Se(IV)(N(t)Bu)2 ligands are close to those containing dimeric (t)BuNSe(μ-N(t)Bu)2SeN(t)Bu ligands. A plausible reaction pathway with a low activation energy involves the initial formation of [MCl2{N,N'-Se(IV)(N(t)Bu)2}] (M = Zn, Cd, Hg), which then reacts with another molecule of Se(N(t)Bu)2, leading to the final [MCl2{N,N'-(t)BuNSe(μ-N(t)Bu)2SeN(t)Bu}] complex. Without the presence of group 12 metal halogenides, the [2 + 2] cyclodimerization of Se(IV)(N(t)Bu)2 is virtually thermoneutral, but the activation energy is relatively high, which accounts for the kinetic stability of (t)BuNSe(μ-N(t)Bu)2SeN(t)Bu in solution. A minor byproduct, [Cd7Cl14{N,N'-Se(II)(NH(t)Bu)2}6]·4CH2Cl2, was

  6. Synthesis, crystal structure and properties of a new organic-inorganic hybrid Dawson-like polyoxotungstate [Co(2,2'-bpy)3]2[Co(2,2'-bpy)2Cl][Co(2,2'-bpy)2]H2-[SbW18O60]·4H2O


    A new organic-inorganic hybrid polyoxometalate based on Dawson-like polyoxotungstate anion [SbW18O60]9-, formulated [Co(2,2'-bpy)3]2[Co(2,2'-bpy)2Cl][Co(2,2'-bpy)2]H2[SbW18O60]·4H2O (2,2'-bpy= 2,2(-bipyridine) has been synthesized from Sb2O3, Na2WO4, CoCl2, and 2,2'-bipyridine materials by hydrothermal method, and which was characterized by elemental analyses, IR, XPS, EPR, TG, and X-ray single crystal diffraction. Structure analysis shows that the polyoxoanion self-assembled under hydrothermal conditions consists of a Dawson-like polyoxotungstate cluster anion [SbW18O60]9- encapsulating a pyramidal {SbO3} group within the {W18} cluster cage. EPR spectra show that the high-spin octahedral CoⅡ and low-spin CoⅡ ions coexist in the title compound. Magnetic properties indicate that the compound is antiferromagnetic.

  7. Conformation-resolved UV spectra of Pb(II) complexes: a gas phase study of the sandwich structures [Pb(toluene)2]2+ and [Pb(benzene)2]2+.

    Ma, Lifu; Takashima, Tsukiko; Koka, Joseph; Kimber, Helen J; Cox, Hazel; Stace, Anthony J


    Toxic heavy metals, such as Pb(2+), have become important targets for the development of efficient receptors that are capable of recognizing their presence as environmental and biological pollutants, and an important part of that receptor-metal characterization process is the provision of spectral evidence that identifies the presence of a metal ion. From results reported here on a combined experimental and theoretical study it is shown that, when complexed with aromatic ligands, Pb(2+) is capable of yielding structured UV spectra, which: (i) exhibit discrete electronic transitions that include significant contributions from the metal ion; (ii) are very sensitive to the electronic properties of coordinating ligands; and (iii) are sensitive to subtle changes in coordination geometry. Two aromatic sandwich complexes, [Pb(benzene)2](2+) and [Pb(toluene)2](2+) have been prepared in the gas phase and their UV action spectra recorded from ions held and cooled in an ion trap. Whilst [Pb(benzene)2](2+) exhibits a spectrum with very little detail, that recorded for [Pb(toluene)2](2+) reveals a rich structure in the wavelength range 220-280 nm. Theory in the form of density functional theory (DFT) shows that both types of complex take the form of hemidirected structures, and that [Pb(toluene)2](2+) can adopt three distinct conformers depending upon the relative positions of the two methyl groups. Further calculations, using adiabatic time-dependent DFT to assign electronic transitions, provide evidence of individual [Pb(toluene)2](2+) conformers having been resolved in the experimental spectrum. Of particular significance for the development of methods for identifying Pb(2+) as an environmental or biological pollutant, is the observation that there are distinct ligand-to-metal charge transfer transitions in the UV that are sensitive to both the geometry and the electronic characteristics of molecules that accommodate the metal ion.

  8. Fragrance material review on 1-[5(or 6)-methyl-7(or 8)-1-(methylethyl)bicyclo[2.2.2]oct-5-en-2-yl]ethan-1-one.

    Scognamiglio, J; Letizia, C S; Api, A M


    A toxicologic and dermatologic review of 1-[5(Or 6)-Methyl-7(or 8)-1-(methylethyl)bicyclo[2.2.2]oct-5-en-2-yl]ethan-1-one when used as a fragrance ingredient is presented. 1-[5(Or 6)-Methyl-7(or 8)-1-(methylethyl)bicyclo[2.2.2]oct-5-en-2-yl]ethan-1-one is a member of the fragrance structural group Alkyl Cyclic Ketones. These fragrances can be described as being composed of an alkyl, R1, and various substituted and bicyclic saturated or unsaturated cyclic hydrocarbons, R2, in which one of the rings may include up to 12 carbons. Alternatively, R2 may be a carbon bridge of C2-C4 carbon chain length between the ketone and cyclic hydrocarbon. This review contains a detailed summary of all available toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. Available data for 1-[5(Or 6)-Methyl-7(or 8)-1-(methylethyl)bicyclo[2.2.2]oct-5-en-2-yl]ethan-1-one were evaluated then summarized and includes physical properties, acute toxicity, skin irritation, mucous membrane (eye) irritation, skin sensitization, phototoxicity, photoallergy, and genotoxicity, data. A safety assessment of the entire Alkyl Cyclic Ketones will be published simultaneously with this document; please refer to Belsito et al., Belsito, D., Bickers, D., Bruze, M., Calow, P., Dagli, M., Fryer, A.D., Greim, H., Miyachi, Y., Saurat, J.H., Sipes, I.G., 2013. A Toxicologic and Dermatologic Assessment of Alkyl Cyclic Ketones When Used as Fragrance Ingredients. (submitted for publication)). for an overall assessment of the safe use of this material and all Alkyl Cyclic Ketones in fragrances. Copyright © 2013 Elsevier Ltd. All rights reserved.

  9. Synthesis, spectroscopic characterization, and determination of the solution association energy of the dimer [Co{N(SiMe3)2}2]2: magnetic studies of low-coordinate Co(II) silylamides [Co{N(SiMe3)2}2L] (L = PMe3, pyridine, and THF) and related species that reveal evidence of very large zero-field splittings.

    Bryan, Aimee M; Long, Gary J; Grandjean, Fernande; Power, Philip P


    The synthesis, magnetic, and spectroscopic characteristics of the synthetically useful dimeric cobalt(II) silylamide complex [Co{N(SiMe3)2}2]2 (1) and several of its Lewis base complexes have been investigated. Variable-temperature nuclear magnetic resonance (NMR) spectroscopy of 1 showed that it exists in a monomer-dimer equilibrium in benzene solution and has an association energy (ΔGreacn) of -0.30(20) kcal mol(-1) at 300 K. Magnetic data for the polycrystalline, red-brown [Co{N(SiMe3)2}2]2 (1) showed that it displays strong antiferromagnetic exchange coupling, expressed as -2JexS1S2, between the two S = (3)/2 cobalt(II) centers with a Jex value of -215(5) cm(-1), which is consistent with its bridged dimeric structure in the solid state. The electronic spectrum of 1 in solution is reported for the first time, and it is shown that earlier reports of the melting point, synthesis, electronic spectrum, and magnetic studies of the monomer "Co{N(SiMe3)2}2" are consistent with those of the bright green-colored tetrahydrofuran (THF) complex [Co{N(SiMe3)2}2(THF)] (4). Treatment of 1 with various Lewis bases yielded monomeric three-coordinated species-[Co{N(SiMe3)2}2(PMe3)] (2), and [Co{N(SiMe3)2}2(THF)] (4), as well as the previously reported [Co{N(SiMe3)2}2(py)] (3)-and the four-coordinated species [Co{N(SiMe3)2}2(py)2] (5) in good yields. The paramagnetic complexes 2-4 were characterized by electronic and (1)H NMR spectroscopy, and by X-ray crystallography in the case of 2 and 4. Magnetic studies of 2-5 and of the known three-coordinated cobalt(II) species [Na(12-crown-4)2][Co{N(SiMe3)2}3] (6) showed that they have considerably larger χMT products and, hence, magnetic moments, than the spin-only values of 1.875 emu K mol(-1) and 3.87 μB, which is indicative of a significant zero-field splitting and g-tensor anisotropy resulting from the pseudo-trigonal crystal field. A fit of χMT for 2-6 yields a large g-tensor anisotropy, large negative D-values (between -62 cm(-1

  10. Rhodium-catalyzed double [2 + 2 + 2] cycloaddition of 1,4-bis(diphenylphosphinoyl)buta-1,3-diyne with tethered diynes: a modular, highly versatile single-pot synthesis of NU-BIPHEP biaryl diphosphines.

    Doherty, Simon; Knight, Julian G; Smyth, Catherine H; Harrington, Ross W; Clegg, William


    Rhodium-catalyzed double [2 + 2 + 2] cycloaddition of 1,4-bis(diphenylphosphinoyl)buta-1,3-diyne with tethered diynes provides a straightforward, single-pot procedure for the synthesis of a new class of tropos biaryl diphosphine, NU-BIPHEP. This methodology represents a significant improvement on existing multistep procedures. Enantiopure Lewis acid platinum complexes of these diphosphines are highly efficient catalysts for carbonyl-ene and Diels-Alder reactions, and ruthenium diphosphine-diamine complexes catalyze the asymmetric reduction of ketones to give ee's that rival those obtained with their BINAP counterpart.

  11. Linear homobimetallic 4-thioacetyl-substituted NCN pincer palladium(II) and platinum(II) complexes with N-bidentate connecting units (NCN = [C6H2(CH2NMe2)2-2,6-R-4]−)

    Döring, K.; Taher, D.; Walfort, B.; Lutz, M.; Spek, A.L.; van Klink, G.P.M.; van Koten, G.; Lang, H.


    The synthesis and characterization of homobimetallic palladium and platinum complexes of type [(Me(O)CS-4-NCN–M ← N∩N → M–NCN-4-SC(O)Me](OTf)2 (Me(O)CS-4-NCN = [C6H2(CH2NMe2)2-2,6-SC(O)Me-4]−; N∩N = 4,4′-bipyridine (bipy); M = Pd, 12; M = Pt, 13) is reported. The required bifunctional thio-acetyl NC

  12. Partitioning and Localization of Environment-Sensitive 2-(2′-Pyridyl)- and 2-(2′-Pyrimidyl)-Indoles in Lipid Membranes: A Joint Refinement Using Fluorescence Measurements and Molecular Dynamics Simulations

    Kyrychenko, Alexander; Wu, Feiyue; Thummel, Randolph P.; Waluk, Jacek; Ladokhin, Alexey S.


    Fluorescence of environment-sensitive dyes is widely applied to monitor local structure and solvation dynamics of biomolecules. It has been shown that, in comparison with a parent indole fluorophore, fluorescence of 2-(2′-pyridyl)-5-methylindole (5M-PyIn-0) and 2-[2′-(4′,6′-dimethylpyrimidyl)]-indole (DMPmIn-0) is remarkably sensitive to hydrogen bonding with protic partners. Strong fluorescence, observed for these compounds in nonpolar and polar aprotic solvents, is efficiently quenched in a...

  13. Synphos modified Pt nanoclusters, their heterogenization by silica sol-gel entrapment, and catalytic activity in hydrogenolysis of bicyclo[2.2.2]oct-7-enes and hydrogenation of ethyl pyruvate

    Neatu, F; Parvulescu, V I [Faculty of Chemistry, Department of Chemical Technology and Catalysis, University of Bucharest, B-dul Regina Elisabeta 4-12, Bucharest 030018 (Romania); Kraynov, A [Jacobs University Bremen, Campus Ring 8, D-28759 Bremen (Germany); Kranjc, K; Kocevar, M [Faculty of Chemistry and Chemical Technology, University of Ljubljana, Askerceva 5, SI-1000 Ljubljana (Slovenia); Ratovelomanana-Vidal, V [Laboratoire de Synthese Selective Organique et Produits Naturels, Ecole Nationale Superieure de Chimie de Paris, UMR 7573 CNRS, 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05 (France); Richards, R [Department of Chemistry and Geochemistry, Colorado School of Mines, 1500 Illiniois, Golden, CO 80401 (United States)], E-mail:, E-mail:, E-mail:


    Platinum (Pt) colloids modified by the chiral ligand synphos were prepared with the goal of obtaining a catalytic nanomaterial and were subsequently embedded in silica to form a heterogeneous catalyst. The systems were characterized by {sup 31}P-NMR, x-ray diffraction, molecular modeling and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTs) measurements. These colloids, both as 'quasi-homogeneous catalysts' (or soluble heterogeneous catalysts) and embedded in silica (heterogeneous catalysts) were employed in the selective hydrogenolysis of highly sterically constrained bicyclo[2.2.2]oct-7-enes and hydrogenation of ethyl pyruvate.

  14. Comparative study of (0001) and (11\\bar{2}2) InGaN based light emitting diodes

    Pristovsek, Markus; Humphreys, Colin J.; Bauer, Sebastian; Knab, Manuel; Thonke, Klaus; Kozlowski, Grzegorz; O'Mahony, Donagh; Maaskant, Pleun; Corbett, Brian


    We have systematically investigated the doping of (11\\bar{2}2) with Si and Mg by metal-organic vapour phase epitaxy for light emitting diodes (LEDs). By Si doping of GaN we reached electron concentrations close to 1020 cm-3, but the topography degrades above mid 1019 cm-3. By Mg doping we reached hole concentrations close to 5 × 1017 cm-3, using Mg partial pressures about 3× higher than those for (0001). Exceeding the maximum Mg partial pressure led to a quick degradation of the sample. Low resistivities as well as high hole concentrations required a growth temperature of 900 °C or higher. At optimised conditions the electrical properties as well as the photoluminescence of (11\\bar{2}2) p-GaN were similar to (0001) p-GaN. The best ohmic p-contacts were achieved by NiAg metallisation. A single quantum well LED emitting at 465 nm was realised on (0001) and (11\\bar{2}2). Droop (sub-linear increase of the light output power) occurred at much higher current densities on (11\\bar{2}2). However, the light output of the (0001) LED was higher than that of (11\\bar{2}2) until deep in the droop regime. Our LEDs as well as those in the literature indicate a reduction in efficiency from (0001) over semi-polar to non-polar orientations. We propose that reduced fields open a loss channel for carriers.

  15. Characterization and functional analysis of a recombinant tau class glutathione transferase GmGSTU2-2 from Glycine max.

    Skopelitou, Katholiki; Muleta, Abdi W; Papageorgiou, Anastassios C; Chronopoulou, Evangelia G; Pavli, Ourania; Flemetakis, Emmanouil; Skaracis, Georgios N; Labrou, Nikolaos E


    The plant tau class glutathione transferases (GSTs) perform diverse catalytic as well as non-catalytic roles in detoxification of xenobiotics, prevention of oxidative damage and endogenous metabolism. In the present work, the tau class isoenzyme GSTU2-2 from Glycine max (GmGSTU2-2) was characterized. Gene expression analysis of GmGSTU2 suggested a highly specific and selective induction pattern to osmotic stresses, indicating that gene expression is controlled by a specific mechanism. Purified, recombinant GmGSTU2-2 was shown to exhibit wide-range specificity towards xenobiotic compounds and ligand-binding properties, suggesting that the isoenzyme could provide catalytic flexibility in numerous metabolic conditions. Homology modeling and phylogenetic analysis suggested that the catalytic and ligand binding sites of GmGSTU2-2 are well conserved compared to other tau class GSTs. Structural analysis identified key amino acid residues in the hydrophobic binding site and provided insights into the substrate specificity of this enzyme. The results established that GmGSTU2-2 participates in a broad network of catalytic and regulatory functions involved in the plant stress response. Copyright © 2016 Elsevier B.V. All rights reserved.

  16. New 2-(2-phenylethyl)chromone derivatives from the seeds of Cucumis melo L var. reticulatus.

    Ibrahim, Sabrin R M


    Chemical investigation of the methanolic extract of the seeds of Cucumis melo L. var. reticulatus (Cucurbitaceae) afforded three new chromone derivatives; 5,7-dihydroxy-2-[2-(4-hydroxyphenyl)ethyl]chromone 3, 5,7-dihydroxy-2-[2-(3,4-dihydroxyphenyl)ethyl]chromone 4, and 7-glucosyloxy-5-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]chromone 6, together with three known compounds; beta-amyrin 1, beta-sitosterol 2, and beta-sitosterol-3-O-beta-glucopyranoside 5. Their structures were established by UV, IR, 1D and 2D NMR, in addition to mass spectroscopic data and comparison with literature data. The n-hexane and methanolic extracts were evaluated for their antimicrobial activity, as well as cytotoxic activity using the brine shrimp bioassay.

  17. HN2(2A') electronic manifold. I. A global ab initio study of first two states.

    Mota, Vinícius C; Varandas, António J C


    A detailed ab initio multireference configuration interaction calculation with a standard aug-cc-pVTZ basis set is reported for the 1(2)A' and 2(2)A' states of the title system. The aim is to establish the dissociation scheme of all channels, while revealing the 2(2)A'/3(2)A' seam of conical intersections consistent with the crossings in the diatomic fragments. An ab initio mapping of linear NNH and T-shaped and linear NHN loci of conical intersections is also reported, jointly with a discussion of the topological features associated to a newly reported 2(2)A'/3(2)A' crossing seam.

  18. Synthesis, characterisation, stereochemistry and antimicrobial activity of 5 -piperazino- and 5-morpholinoacetyl-2,2,4-trimethyl-1, 5-benzodiazepines

    S Ponnuswamy; A Akila; D Deepa Rajakumari; V Shreevidhyaa Suressh; G Usha


    Three 1,5-benzodiazepines viz., 5-chloroacetyl-, 5-piperazinoacetyl- and N5 -morpholinoacetyl-2,2,4-trimethyl-1H-1,5-benzodiazepines have been synthesized. The structural characterisation and the conformational preferences of the compounds have been carried out using IR, 1D and 2D NMR spectral data. The NMR spectral data show that the -acetyltetrahydro-1,5-benzodiazepines prefer to exist in boat conformation with exo orientation of >C=O at 5 position in the solution state. The X-ray crystal structure of 5-morpholinoacetyl-2,2,4-trimethyl-1H-1,5-benzodiazepine also supports boat conformation in the solid state. The antimicrobial activity for -acetyltetrahydro-1,5-benzodiazepines have been carried out. -morpholinoacetyl-2,2,4-trimethyl-1H-1,5-benzodiazepine demonstrated better antibacterial and antifungal activities.

  19. 2-(2-Arylphenyl)benzoxazole As a Novel Anti-Inflammatory Scaffold: Synthesis and Biological Evaluation.

    Seth, Kapileswar; Garg, Sanjeev K; Kumar, Raj; Purohit, Priyank; Meena, Vachan S; Goyal, Rohit; Banerjee, Uttam C; Chakraborti, Asit K


    The 2-(2-arylphenyl)benzoxazole moiety has been found to be a new and selective ligand for the enzyme cyclooxygenase-2 (COX-2). The 2-(2-arylphenyl)benzoxazoles 3a-m have been synthesized by Suzuki reaction of 2-(2-bromophenyl)benzoxazole. Further synthetic manipulation of 3f and 3i led to 3o and 3n, respectively. The compounds 3g, 3n, and 3o selectively inhibited COX-2 with selectivity index of 3n much better than that of the COX-2 selective NSAID celecoxib. The in vivo anti-inflammatory potency of 3g and 3n is comparable to that of celecoxib and the nonselective NSAID diclofenac at two different doses, and 3o showed better potency compared to these clinically used NSAIDs.

  20. Supramolecular Assemblies in Salts of 2,2'-Biimidazole with 5-Sulfosalicylic Acid and 3,4,5-Trihydroxybenzoic Acid

    LI Yan-Ping; YANG Pin


    Supramolecular assemblies of 2,2'-biimidazole with 5-sulfosalicylic acid and 3,4,5-trihydroxybenzoic acid, have been synthesized and characterized by single-crystal X-ray diffraction methods. Both the two proton-transfer compounds of 2,2'-biimidazole with 3-carboxy-4-hydroxybenzenesulfonic acid (5-sulfosalicylic acid, 5-SSA) [namely structures having significant interlayer π-π interactions between the cation and anion species. In Ⅰ, a 5-SSA2- dianionic species results from deprotonation of both the sulfonic and the carboxylic acid groups, all available O-atom acceptors interact with all cation and water molecule donors by hydrogen bonds. In Ⅱ, the formula unit displays a crystallographic inversion symmetry. The structural information about the two complexes between 2,2'-biimidazole compound and benzenecarboxylic acids obtained in this work will be particularly important for the rational design of supramolecular organic functional materials.

  1. Lipase-catalyzed methanolysis of triricinolein in organic solvent to produce 1,2(2,3)-diricinolein.

    Turner, Charlotta; He, Xiaohua; Nguyen, Tasha; Lin, Jiann-Tsyh; Wong, Rosalind Y; Lundin, Robert E; Harden, Leslie; McKeon, Thomas


    The objective of this study was to find the optimal parameters for lipase-catalyzed methanolysis of triricinolein to produce 1,2(2,3)-diricinolein. Four different immobilized lipases were tested, Candida antarctica type B (CALB), Rhizomucor miehei (RML), Pseudomonas cepacia (PCL), and Penicillium roquefortii (PRL). n-Hexane and diisopropyl ether (DIPE) were examined as reaction media at three different water activities (a(w)), 0.11, 0.53, and 0.97. The consumption of triricinolein and the formation of 1,2(2,3)-diricinolein, methyl ricinoleate, and ricinoleic acid were followed for up to 48 h. PRL gave the highest yield of 1,2(2,3)-diricinolein. Moreover, this lipase showed the highest specificity for the studied reaction, i.e., high selectivity for the reaction with triricinolein but low for 1,2(2,3)-diricinolein. Recoveries of 93 and 88% DAG were obtained using PRL in DIPE at a(w) of 0.11 and 0.53, respectively. Further, NMR studies showed that a higher purity of the 1,2(2,3)-isomer vs. the 1,3-isomer was achieved at higher a(w) (88% at a(w) = 0.53), compared to lower a(w) (71% at a(w) = 0.11). The DAG obtained was acylated by the DAG acyltransferase from Arabidopsis thaliana. Therefore, this enzymatic product is a useful enzyme substrate for lipid biosynthesis. Accordingly, the use of PRL in DIPE at a(w) 0.53 is considered optimal for the synthesis of 1,2(2,3)-diricinolein from triricinolein.

  2. Crystal structures of nitrato-(2-[2-(1-pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo) aquacopper and chloro-(2-[2-phenyl(pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo) copper

    Chumakov, Yu. M. [Academy of Sciences of Moldova, Institute of Applied Physics (Moldova, Republic of); Paholnitcaia, A. Yu. [State University of Moldova (Moldova, Republic of); Petrenko, P. A. [Academy of Sciences of Moldova, Institute of Applied Physics (Moldova, Republic of); Tsapkov, V. I., E-mail: [State University of Moldova (Moldova, Republic of); Poirier, D. [Centre Hospitalier Universitaire de Quebec (Canada); Gulea, A. P. [State University of Moldova (Moldova, Republic of)


    Two crystal modifications of nitrato-(2-[2-(1-pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo) aquacopper (I and II) and two modifications of chloro-(2-[2-phenyl(pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo) copper (III and IV) have been synthesized and studied by X-ray diffraction. In structures I and II, the copper atoms coordinate a monodeprotonated molecule of the organic ligand, nitrate ions, and a water molecule. In crystals of I, the complexes are monomeric, whereas complexes II are linked via nitrate ions to form polymeric chains. In both structures the coordination polyhedron of the copper atom can be described as a distorted tetragonal bipyramid—(4 + 1 + 1) in I and (4 + 2) in II. These coordination polyherdra have different compositions. In structures III and IV, the metal atoms coordinate a monodeprotonated (2-[2-phenyl(pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazole molecule and chloride ions. In III the complex-forming ion has square-planar coordination geometry, whereas structure IV consists of centrosymmetric dimers with two bridging chlorine atoms. It was found that nitrato-(2-[2-(1-pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo) aquacopper possesses antitumor activity.

  3. Synthesis and characterization of new optically active and organosoluble poly(ester-imide)s based on bicyclo[2,2,2]oct-7-ene-2,3,5,6-tetracarboxylic diimide by direct polycondensation

    FAGHIHI; Khalil; SHABANIAN; Meisam; HAJIBEYGI; Mohsen


    New optically active poly(ester-imide)s PEIs were prepared from newly synthesized N,N′-(bicyclo[2,2,2]oct-7-ene-2,3,5,6-tetracarboxylic)-bis-L-isoleucine diacid 4 via direct polycondensation with various aromatic diols in a system of tosyl chloride (TsCl), pyridine (Py), and N,N-dimethylformamide (DMF). The reactions with bicyclo TsCl were significantly promoted by controlling alcoholysis with diols, in the presence of catalytic amounts of DMF, to give a series of optically active PEIs, with good yield and moderate inherent viscosity ranging from 0.44 to 0.66 dL/g. The diacid 4 was synthesized by the condensation reaction of [2,2,2]oct-7-ene-2,3,5,6-tetracarboxylic dianhydride 1 with L-isoleucine 2 in acetic acid. All of these polymers were highly organosoluble in solvents such as N,N-dimethylacetamide (DMAc), N,N-dimethylformamide (DMF), dimethylsulfoxide (DMSO), and N-methyl-2-pyrrolidone (NMP) at room temperature. They were fully characterized by means of NMR spectroscopy, FTIR spectroscopy, gel permeation chromatography (GPC), elemental analyses, inherent viscosity, solubility test, and specific rotation, and thermal properties of the poly(ester-imide)s were investigated using TGA/DTG.

  4. Nickel-catalyzed synthesis of N-aryl-1,2-dihydropyridines by [2+2+2] cycloaddition of imines with alkynes through T-shaped 14-electron aza-nickelacycle key intermediates.

    Hoshimoto, Yoichi; Ohata, Tomoya; Ohashi, Masato; Ogoshi, Sensuke


    Despite there being a straightforward approach for the synthesis of 1,2-dihydropyridines, the transition-metal-catalyzed [2+2+2] cycloaddition reaction of imines with alkynes has been achieved only with imines containing an N-sulfonyl or -pyridyl group. Considering the importance of 1,2-dihydropyridines as useful intermediates in the preparation of a wide range of valuable organic molecules, it would be very worthwhile to provide novel strategies to expand the scope of imines. Herein we report a successful expansion of the scope of imines in nickel-catalyzed [2+2+2] cycloaddition reactions with alkynes. In the presence of a nickel(0)/PCy3 catalyst, a reaction with N-benzylidene-P,P-diphenylphosphinic amide was developed. Moreover, an application of N-aryl imines to the reaction was also achieved by adopting N-heterocyclic carbene ligands. The isolation of an (η(2)-N-aryl imine)nickel(0) complex containing a 14-electron nickel(0) center and a T-shaped 14-electron five-membered aza-nickelacycle is shown. These would be considered as key intermediates of the reaction. The structure of these complexes was unambiguously determined by NMR spectroscopy and X-ray analyses. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Crystal structures of nitrato-{2-[2-(1-pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo}aquacopper and chloro-{2-[2-phenyl(pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo}copper

    Chumakov, Yu. M.; Paholnitcaia, A. Yu.; Petrenko, P. A.; Tsapkov, V. I.; Poirier, D.; Gulea, A. P.


    Two crystal modifications of nitrato-{2-[2-(1-pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo}aquacopper ( I and II) and two modifications of chloro-{2-[2-phenyl(pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo}copper ( III and IV) have been synthesized and studied by X-ray diffraction. In structures I and II, the copper atoms coordinate a monodeprotonated molecule of the organic ligand, nitrate ions, and a water molecule. In crystals of I, the complexes are monomeric, whereas complexes II are linked via nitrate ions to form polymeric chains. In both structures the coordination polyhedron of the copper atom can be described as a distorted tetragonal bipyramid—(4 + 1 + 1) in I and (4 + 2) in II. These coordination polyherdra have different compositions. In structures III and IV, the metal atoms coordinate a monodeprotonated {2-[2-phenyl(pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazole molecule and chloride ions. In III the complex-forming ion has square-planar coordination geometry, whereas structure IV consists of centrosymmetric dimers with two bridging chlorine atoms. It was found that nitrato-{2-[2-(1-pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo}aquacopper possesses antitumor activity.

  6. The [U2(μ-S2)2Cl8](4-) anion: synthesis and characterization of the uranium double salt Cs5[U2(μ-S2)2Cl8]I.

    Ward, Matthew D; Pozzi, Eric A; Lee, Minseong; Van Duyne, Richard P; Choi, Eun Sang; Ibers, James A


    Red plates of Cs5[U2(μ-S2)2Cl8]I were obtained in good yield from the reaction at 1173 K of U, GeI2 or SnI4, and S, with CsCl flux. The compound crystallizes in space group D2h25-Immm of the orthorhombic system in the Cs5[Nb2(μ-S2)2Cl8]Cl structure type. The centrosymmetric [U2(μ-S2)2Cl8]4– anion in the structure has mmm symmetry with the two U4+ atoms separated by 3.747(1) Å. Each U atom is coordinated to four Cl atoms and four S atoms from two S22– groups in a square-antiprismatic arrangement. The polarized absorbance spectra of Cs5[U2(μ-S2)2Cl8]I display prominent optical anisotropy. Magnetic measurements are consistent with the modified Curie–Weiss law at high temperatures. The low-temperature behavior may arise from antiferromagnetic coupling of the U4+ ions within the anion.

  7. Isotope shifts of the 2$p_{3/2}$-2$p_{1/2}$ transition in B-like ions

    Zubova, N A; Tupitsyn, I I; Shabaev, V M; Kozhedub, Y S; Plunien, G; Brandau, C; Stohlker, Th


    Isotope shifts of the 2$p_{3/2}$-2$p_{1/2}$ transition in B-like ions are evaluated for a wide range of the nuclear charge number: Z=8-92. The calculations of the relativistic nuclear recoil and nuclear size effects are performed using a large scale configuration-interaction Dirac-Fock-Sturm method. The corresponding QED corrections are also taken into account. The results of the calculations are compared with the theoretical values obtained with other methods. The accuracy of the isotope shifts of the 2$p_{3/2}$-2$p_{1/2}$ transition in B-like ions is significantly improved.

  8. Femtosecond X-Ray Scattering Study of Ultrafast Photoinduced Structural Dynamics in Solvated [Co(terpy)2]2+

    Biasin, Elisa; Brandt van Driel, Tim; Kjær, Kasper Skov;


    We study the structural dynamics of photoexcited [Co(terpy)2]2+ in an aqueous solution with ultrafast x-ray diffuse scattering experiments conducted at the Linac Coherent Light Source. Through direct comparisons with density functional theory calculations, our analysis shows that the photoexcitat......We study the structural dynamics of photoexcited [Co(terpy)2]2+ in an aqueous solution with ultrafast x-ray diffuse scattering experiments conducted at the Linac Coherent Light Source. Through direct comparisons with density functional theory calculations, our analysis shows...

  9. Isotope shifts of the 2 p3 /2-2 p1 /2 transition in B-like ions

    Zubova, N. A.; Malyshev, A. V.; Tupitsyn, I. I.; Shabaev, V. M.; Kozhedub, Y. S.; Plunien, G.; Brandau, C.; Stöhlker, Th.


    Isotope shifts of the 2 p3 /2-2 p1 /2 transition in B-like ions are evaluated for a wide range of the nuclear charge number: Z =8 -92 . The calculations of the relativistic nuclear recoil and nuclear size effects are performed using a large-scale configuration-interaction Dirac-Fock-Sturm method. The corresponding QED corrections are also taken into account. The results of the calculations are compared with the theoretical values obtained with other methods. The accuracy of the isotope shifts of the 2 p3 /2-2 p1 /2 transition in B-like ions is significantly improved.

  10. A scanning electron microscopy study of the macro-crystalline structure of 2-(2,4-dinitrobenzyl) pyridine

    Ware, Jacqueline; Hammond, Ernest C., Jr.


    The compound, 2-(2,4-dinitrobenzyl) pyridine, was synthesized in the laboratory; an introductory level electron microscopy study of the macro-crystalline structure was conducted using the scanning electron microscope (SEM). The structure of these crystals was compared with the macrostructure of the crystal of 2-(2,4-dinitrobenzyl) pyridinium bromide, the hydrobromic salt of the compound which was also synthesized in the laboratory. A scanning electron microscopy crystal study was combined with a study of the principle of the electron microscope.

  11. A new 2-(2-phenylethyl)chromone derivative in Chinese agarwood 'Qi-Nan' from Aquilaria sinensis.

    Yang, De-Lan; Wang, Hao; Guo, Zhi-Kai; Dong, Wen-Hua; Mei, Wen-Li; Dai, Hao-Fu


    Phytochemical analysis of the high quality Chinese agarwood 'Qi-Nan' originating from Aquilaria sinensis (Lour.) Glig led to the isolation of a new 2-(2-phenylethyl)chromone derivative, qinanones G (1), and four known 2-(2-phenylethyl)chromones (2-5). Their structures were elucidated by spectroscopic techniques (UV, IR, 1D and 2D NMR) and MS analyses. The NMR data of chromones 1-3 were first reported, and chromones 2 and 3 showed weak inhibitory activity against acetylcholinesterase.

  12. A new 2-(2-phenylethyl)chromone glycoside in Chinese agarwood "Qi-Nan" from Aquilaria sinensis.

    Shao, Hang; Mei, Wen-Li; Kong, Fan-Dong; Dong, Wen-Hua; Li, Wei; Zhu, Guo-Peng; Dai, Hao-Fu


    A new 2-(2-phenylethyl)chromone glycoside, 2-[2-(4-glucosyloxy-3-methoxyphenyl)ethyl]chromone (1), was isolated from the high-quality Chinese agarwood "Qi-Nan" originating from Aquilaria sinensis (Lour.) Glig. The structure including the absolute configuration of the sugar moiety was elucidated by spectroscopic techniques (UV, IR, 1D and 2D NMR), MS analysis, PMP-labeling HPLC analysis methods, as well as comparison with literature data. To the best of our knowledge, it is the first time that chromone glycoside was discovered in agarwood, or even in the whole Aquilaria plants.

  13. Quantitation of the THF Content in Fe[N(SiMe3)2]2·xTHF


    The absence of residual solvent in metal precursors can be of key importance for the successful preparation of metal complexes or materials. Herein, we describe methods for the quantitation of residual coordinated tetrahydrofuran (THF) that binds to Fe[N(SiMe3)2]2, a commonly used iron synthon, when prepared according to common literature procedures. A simple method for quantitation of the amount of residual coordinated THF using 1H NMR spectroscopy is highlighted. Finally, a detailed synthetic procedure is described for the synthesis of THF-free Fe[N(SiMe3)2]2. PMID:28248496

  14. A new protocol for the synthesis of 4,7,12,15-tetrachloro[2.2]paracyclophane

    Donghui Pan


    Full Text Available We report a green and convenient protocol to prepare 4,7,12,15-tetrachloro[2.2]paracyclophane, the precursor of parylene D, from 2,5-dichloro-p-xylene. In the first bromination step, with H2O2–HBr as a bromide source, this procedure becomes organic-waste-free and organic-solvent-free and can appropriately replace the existing bromination methods. The Winberg elimination–dimerization step, using aqueous sodium hydroxide solution instead of silver oxide for anion exchange, results in a significant improvement in product yield. Furthermore, four substituted [2.2]paracyclophanes were also prepared in this convenient way.

  15. The Daya Bay and T2K results on $\\sin^2 2 \\theta_{13}$ and Non-Standard Neutrino Interactions

    Girardi, I; Petcov, S T


    We show that the relatively large best fit value of $\\sin^2 2 \\theta_{13} = 0.14 \\, (0.17)$ measured in the T2K experiment for fixed values of i) the Dirac CP violation phase $\\delta = 0$, and ii) the atmospheric neutrino mixing parameters $\\theta_{23} = \\pi/4$, $|\\Delta m^2_{32}| = 2.4 \\times 10^{-3} \\; {\\rm eV}^2$, can be reconciled with the Daya Bay result $\\sin^2 2 \\theta_{13} = 0.090 \\pm 0.009$ if the effects of non-standard neutrino interactions (NSI) in the relevant $\\bar \

  16. Comparative Studies with Zwitterionic Platinum(II) Bis(pyrazolyl)borate and 2,2‘-Bipyridylborate Complexes

    Thomas, Christine M.; Peters, Jonas C.


    A comparison between the mononuclear platinum complexes of three structurally different monoanionic borato ligands is presented:  [Ph_2B(pyrazolyl)_2]- ([Ph_2B(pz)_2], 1), [4-Ph_3B(2,2‘-bipyridine)]- ([(4-BPh_3)bpy], 2), and [Ph_2B(CH_2PPh_2)_2]- ([Ph_2BP_2], 3). The new bipyridylborate ligand 2 is introduced in this study. The relative trans influence of these ligands has been assessed by comparison of the structural and spectroscopic (NMR) data of the platinum dimethyl complexes [[Ph_2B(pz)...

  17. The $SW(3/2,2)$ superconformal algebra via a Quantum Hamiltonian Reduction of $osp(3|2)$

    Díaz, Lázaro O Rodríguez


    We prove that the family of non-linear $W$-algebras $SW(3/2,2)$ which are extensions of the $N=1$ superconformal algebra by a primary supercurrent of conformal weight $2$ can be realized as a quantum Hamiltonian reduction of the Lie superalgebra $osp(3|2)$. In consequence we obtain an explicit free field realization of the algebra in terms of the screening operators. At central charge $c=12$ the $SW(3/2,2)$ superconformal algebra corresponds to the superconformal algebra associated to sigma models based on eight-dimensional manifolds with special holonomy $Spin(7)$, i.e., the Shatashvili-Vafa $Spin(7)$ superconformal algebra.

  18. catena-Poly[[trimethyl-tin(IV)]-μ-(1,1'-binaphthyl-2,2'-diyl phospho-nato)].

    Wu, Jianjun; Zhang, Rufen


    In the title polymeric coordination compound, [Sn(CH(3))(3)(C(20)H(12)O(4)P)](n), the Sn atom exhibits a distorted trigonal-bipyramidal coordination geometry with the phosphate O atoms of the 1,1'-binaphthyl-2,2'-diyl phospho-nate ligands in axial positions and equatorial sites occupied by the three methyl groups. Adjacent Sn atoms are bridged by coordination to the two O atoms of each 1,1'-binaphthyl-2,2'-diyl phospho-nate ligand, forming a one-dimensional chain structure parallel to the b axis.


    刘强; 王晶珊; 乔利仙; 赵春梅; 隋炯明


    fw2.2基因是影响番茄果重的一个重要数量性状基因,在心皮的细胞分裂中起负调控作用。本研究以番茄fw2.2基因的序列为探针,从花生EST数据库中筛选同源序列。根据花生的EST拼接序列设计引物对花生进行扩增,目标产物测序后,将推测的氨基酸序列与其他植物fw2.2基因编码的氨基酸序列进行比对,同源性为34.78%~66.85%。半定量RT-PCR结果表明,该基因在野生种和栽培种中的表达存在差异。将fw2.2基因连接到植物表达载体,通过农杆菌介导法转化花生品种花育23号,获得了12个PCR阳性的独立转化子。%fw2.2 gene is an important quantative trait locus(QTL) affecting fruit weight in tomato,and can reduce cell division in carpels as a negative regulator.In this experiment,fw2.2 gene in tomato was prepared as probe to screen homologous sequence from peanut EST database.Then,according to the joint EST sequence,a pair of primer was designed to amplified the fw2.2 gene of peanut.Compared with other plants,the similarity range of amino acid sequence was between 34.78% and 66.85%.Expression difference was detected between wild and cultivated materials by semi-quantitative RT-PCR.After transformation mediated by Agrobacterium tumefaciens,12 independent transformants of peanut cultivar Huayu 23 were identificated by PCR amplification.

  20. Characterization of a carbendazim-degrading Trichoderma sp. T2 - 2 and its application in bioremediation%T2-2菌株对多菌灵的降解特性及生物修复试验

    田连生; 陈菲


    [Objective] To obtain carbendazim-degrading microbial strains, and to use them for bioremediation of contaminated soil. [Methods] A carbendazim-degrading bacterium T2-2 was isolated from the screening of drug-tolerated mutants Trichoderma strains. High-pressure liquid chromatography-mass spectrometry (HPLC-MS) analysis showed the presence of the metabolites after shake incubation of the Trichoderma T2-2 at temperature 25℃ , 200 r/min in mineral salt medium that contained 100 mg/ L carbendazim. We prepared T2-2 bioremediation agents from crop straw through solid fermentation. By inoculating T2-2 in soil, we performed a bioremediation test of sterilized soil and original soil at 0. lmg/g dry soil of carbendazim concentration and 10 7cfu/ g dry soil of inoculating amount. In addition, we also conducted a control effect experiment of T2-2 against fusarium wilt of cucumber. [Results] The metabolites detected by HPLC-MS were 2-aminobenzimidazole, benzimidazole, and 2-aminobenxinitrile in the culture filtrate after 2 days of incubation. Carbendazim and metabolites could no longer be detected through the High-pressure liquid chromatography (HPLC) analysis in the culture filtrate after 5 days of incubation. In the soil bioremediation test, carbendazim in the sterilized soil was degraded completely after 6 days of inoculation, whereas the process only needed 4 days in original soil. It showed crop straw could function as co-metabolic substrate and promote co-metabolism of T2-2 and indigenous microorganisms. Moreover, the efficiency of T2-2 against cucumber fusarium wilt might reach 81.7% , which is superior to chemical pesticide. [Conclusion] T2-2 could degrade carbendazim in soil and thus control plant disease.%[目的]为获得降解多菌灵的微生物菌株,并用其制备生物修复剂,修复被污染的土壤.[方法]从耐药性木霉菌株诱变选育过程中,得到一株能降解多菌灵的变异菌株T2-2.该菌株在多菌灵浓度.100 mg

  1. Coupled-cluster, Möller Plesset (MP2), density fitted local MP2, and density functional theory examination of the energetic and structural features of hydrophobic solvation: water and pentane.

    Ghadar, Yasaman; Clark, Aurora E


    The interaction potentials between immiscible polar and non-polar solvents are a major driving force behind the formation of liquid:liquid interfaces. In this work, the interaction energy of water-pentane dimer has been determined using coupled-cluster theory with single double (triple) excitations [CCSD(T)], 2nd order Möller Plesset perturbation theory (MP2), density fitted local MP2 (DF-LMP2), as well as density functional theory using a wide variety of density functionals and several different basis sets. The M05-2X exchange correlation functionals exhibit excellent agreement with CCSD(T) and DF-LMP2 after taking into account basis set superposition error. The gas phase water-pentane interaction energy is found to be quite sensitive to the specific pentane isomer (2,2-dimethylpropane vs. n-pentane) and relative orientation of the monomeric constituents. Subsequent solution phase cluster calculations of 2,2-dimethylpropane and n-pentane solvated by water indicate a positive free energy of solvation that is in good agreement with available experimental data. Structural parameters are quite sensitive to the density functional employed and reflect differences in the two-body interaction energy calculated by each method. In contrast, cluster calculations of pentane solvation of H(2)O solute are found to be inadequate for describing the organic solvent, likely due to limitations associated with the functionals employed (B3LYP, BHandH, and M05-2X).

  2. Theoretical Modelling for the Ground State Rotamerisation and Excited State Intramolecular Proton Transfer of 2-(2’-hydroxyphenyloxazole, 2-(2’-hydroxyphenylimidazole, 2-(2’-hydroxyphenylthiazole and Their Benzo Analogues

    Nitin Chattopadhyay


    Full Text Available Abstract: Two series of compounds, one comprising of 2-(2′-hydroxyphenylbenzoxazole (HBO, 2-(2′-hydroxyphenylbenzimidazole (HBI, 2-(2′-hydroxyphenylbenzothiazole (HBT, and the other of 2-(2′-hydroxyphenyloxazole (HPO, 2-(2′-hydroxyphenylimidazole (HPI and 2-(2′-hydroxyphenylthiazole (HPT are susceptible to ground state rotamerization as well as excited state intramolecular proton transfer (ESIPT reactions. Some of these compounds show experimental evidence of the existence of two ground state conformers. Out of these two one undergoes ESIPT reaction leading to the formation of the tautomer. The two photophysical processes, in combination, result in the production of a number of fluorescence bands each one of which corresponding to a particular species. Semiempirical AM1-SCI calculations have been performed to rationalize the photophysical behaviour of the compounds. The calculations suggest that for the first series of compounds, two rotational isomers are present in the ground state of HBO and HBI while HBT has a single conformer under similar circumstances. For the molecules of the other series existence of rotamers depends very much on the polarity of the environment. The potential energy curves (PEC for the ESIPT process in different electronic states of the molecules have been generated theoretically. The simulated PECs reveal that for all these systems the IPT reaction is unfavourable in the ground state but feasible, both kinetically and thermodynamically, in the S1 as well as T1 states.

  3. Evaluation of the Tobacco Heating System 2.2 (THS2.2). Part 5: microRNA expression from a 90-day rat inhalation study indicates that exposure to THS2.2 aerosol causes reduced effects on lung tissue compared with cigarette smoke.

    Sewer, Alain; Kogel, Ulrike; Talikka, Marja; Wong, Ee Tsin; Martin, Florian; Xiang, Yang; Guedj, Emmanuel; Ivanov, Nikolai V; Hoeng, Julia; Peitsch, Manuel C


    Modified-risk tobacco products (MRTP) are designed to reduce the individual risk of tobacco-related disease as well as population harm compared to smoking cigarettes. Experimental proof of their benefit needs to be provided at multiple levels in research fields. Here, we examined microRNA (miRNA) levels in the lungs of rats exposed to a candidate modified-risk tobacco product, the Tobacco Heating System 2.2 (THS2.2) in a 90-day OECD TG-413 inhalation study. Our aim was to assess the miRNA response to THS2.2 aerosol compared with the response to combustible cigarettes (CC) smoke from the reference cigarette 3R4F. CC smoke exposure, but not THS2.2 aerosol exposure, caused global miRNA downregulation, which may be explained by the interference of CC smoke constituents with the miRNA processing machinery. Upregulation of specific miRNA species, such as miR-146a/b and miR-182, indicated that they are causal elements in the inflammatory response in CC-exposed lungs, but they were reduced after THS2.2 aerosol exposure. Transforming transcriptomic data into protein activity based on corresponding downstream gene expression, we identified potential mechanisms for miR-146a/b and miR-182 that were activated by CC smoke but not by THS2.2 aerosol and possibly involved in the regulation of those miRNAs. The inclusion of miRNA profiling in systems toxicology approaches increases the mechanistic understanding of the complex exposure responses. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

  4. Fluorescence property of tris (2, 2'-bipyridine) ruthenium (Ⅱ) dichloride immobilized in the gallery of γ-zirconium phosphates

    Ming Hui Xiang; Xian Bo Shi; Na Li; Ke An Li


    Tris (2, 2'-bipyridine) ruthenium (Ⅱ) (Ru(bpy)32+) dichloride was successfully immobilized into the galleria of layered gamma zirconium phosphate (γ-ZrP) preintercalated by butyl amine(BA). The compounds showed extended luminescence lifetime of about four times of unimmobilized metal complex.


    PAN Jiangqing; ZHANG Can; MA Zhenmin


    The grafting of copolymer of styrene and 2, 2, 6, 6-tetramethyl-4-piperidinyl methacrylate onto polypropylene during heating was studied by IR and ESR. It is found that the graft reaction is going through the stable free radical >NO. mechanism.

  6. Acute Inhalation of 2,2,4-Trimethylpentane Alters Visual Evoked Potentials and Signal Detection Behavior in Rats

    The volatile organic compound 2,2,4-trimethylpentane (TMP, "isooctane") is a constituent of gasoline for which the current health effects data are insufficient to permit the US Environmental Protection Agency to conduct a risk assessment. The potential neurological impairment fro...

  7. Acute inhalation of 2,2,4-trimethylpentane alters visual evoked potentials and signal detection behaviour of rats.

    The volatile organic compound 2,2,4-trimethylpentane (TMP, “isooctane”) is a primary constituent of gasoline for which the current health effects data are insufficient to permit EPA to conduct a risk assessment. We evaluated potential neurological impairment from acute inhalati...

  8. 4-Azatricyclo[,6]undecane-3,5,8-triones as potential pharmacological agents.

    Kossakowski, Jerzy; Bielenica, Anna; Mirosław, Barbara; Kozioł, Anna E; Dybała, Izabela; Struga, Marta


    A series of twenty six arylpiperazine and aminoalkanol derivatives of 4-azatricyclo[,6)]undecane-3,5,8-trione have been prepared. The synthesized compounds were evaluated for their cytotoxicity and anti-HIV-1 activity in MT-4 cells.

  9. 4-Azatricyclo[,6]undecane-3,5,8-triones as Potential Pharmacological Agents

    Marta Struga


    Full Text Available A series of twenty six arylpiperazine and aminoalkanol derivatives of 4-azatricyclo[,6]undecane-3,5,8-trione have been prepared. The synthesized compounds were evaluated for their cytotoxicity and anti-HIV-1 activity in MT-4 cells.

  10. Haptoglobin2-2 phenotype is an additional risk factor of retinopathy in type 2 diabetes mellitus

    Mukund R Mogarekar


    Full Text Available Aims: The aim of this study was to investigate the association between haptoglobin (Hp phenotypes and risk of the development of diabetic retinopathy (DR in patients of type 2 diabetes mellitus. Materials and Methods: This cross-sectional study included 45 normotensive type 2 diabetic patients (duration more than 5 years admitted in the hospital divided into two groups (with and without DR on the basis of fundus examination by direct ophthalmoscopy. Serum samples of all patients were subjected for Hp phenotyping by polyacrylamide gel electrophoresis. Results: DR was associated significantly in diabetic patients with Hp2-2 phenotype (79.31% than diabetic patients with Hp2-1 phenotype (43.75% and Hp2-2 had higher odds ratio (OR for DR in univariate analysis (OR 4.929, [95% confidence interval [CI] (1.297-18.733], P = 0.016 and multivariate analysis (OR 7.704 [95% CI (0.887-66.945], P = 0.064. Furthermore, Hp2-2 was associated significantly with severe forms of DR. Conclusion: Hp2-2 phenotype is associated with susceptibility to DR showing a graded risk relationship to the number of Hp2 alleles. Determination of Hp phenotype may be useful in the risk assessment and management of DR.

  11. Acetals of 1-aryl-2,2-dimethyl-1,3-propanediols synthesis and use as chiral auxiliary

    Ebens, Rijko Hendrik Ebe


    Dit proefschrift beschrijft een studie naar stereoselectieve reacties aan chirale acetalen. De onderzochte acetalen zijn derivaten van enantiomeer zuiver 1-phenyl- en 1-(0-chloropheny1)-2,2-dimethyl-1,3-propaandiol2 .18a en 2.18b. Diolen van dit type zijn eenvoudig synthetisch toegankelijk. Beide en

  12. 2.2 microm axial resolution optical coherence tomography based on a 400 nm-bandwidth superluminescent diode.

    Chan, Ming-Che; Su, Yi-Shin; Lin, Ching-Fuh; Sun, Chi-Kuang


    We demonstrate 2.2 microm axial resolution optical coherence tomography (OCT) in 1.1-1.7 microm wavelength regime by using a nonidentical multiple-quantum-well (MQW) superluminescent diode (SLD) with record-bandwidth emission. The compact, low-cost, and reliable light source with extreme broadband emission demonstrates significant potentials for spectroscopic and commercial OCT applications requiring ultrahigh spatial resolution.

  13. UNIBAB, version 2.2 Monte Carlo event generation for large angle Bhabha scattering at LEP and SLC energies

    Anlauf, H; Manakos, P; Ohl, T


    This manual describes version 2.2 of the Monte Carlo event generator UNIBAB for large angle Bhabha scattering at LEP and SLC. UNIBAB implements higher order electromagnetic radiative corrections and the effects of soft photon exponentiation in a photon shower approach. Weak corrections are included through the use of an electroweak library.

  14. In situ observation of C60(C(COOH)2)2 interacting with living cells using fluorescence microscopy

    YE Chang; ZHAO Yuliang; CHAI Zhifang; FANG Xiaohong; HAN Dong; CHEN Long; WANG Chen; WEI Taotao; CHEN Chunying; CHEN Zhen; MENG Huan; XING Li; JIANG Yaxin; YUAN Hui; XING Gengmei; ZHAO Feng


    The interactions between nanoparticles and living cells were investigated by an imaging technique of fluorescence microscopy. For this purpose, the C60 derivative C60(C(COOH)2)2, a therapeutic agent for degeneration diseases of central nervous system, was synthesized, purified and characterized. Its interaction with the living cell and penetration of the cellular membrane were in situ studied using the real time imaging technique, and its potential cytotoxicity was also examined by flow cytometry. The results indicate that C60(C(COOH)2)2 can easily enter cells, and is mainly located in cytoplasm by fluorescein labeling. Furthermore, C60(C(COOH)2)2 can carry the molecule that cannot cross cellular membranes into cells, because fluorescein compound itself cannot enter the cell or adhere to membrane. At concentrations ranging from 1×10?2 to 1×102 mg/L, C60(C(COOH)2)2 does not show any detectable cytotoxicity.

  15. Preparation, characterization, and circularly polarized luminescence of lanthanum and europium 1,1'-binaphthyl-2,2'-diyl phosphate complexes.

    Pedziwiatr, Marta; Kosareff, Nicole M; Muller, Gilles; Koposov, Alexey Y; Nemykin, Victor N; Riehl, James P; Legendziewicz, Janina


    Solvated tris-complexes of (R)- and (S)-1,1'-binaphthyl-2,2'-dyil phosphate with lanthanum(III) and europium(III) centers were prepared and characterized by spectroscopic methods and elemental analysis. Circularly polarized luminescence (CPL) spectra for the optically active isomers of the europium complexes are also reported.

  16. Thermally Activated Dissipation in Bi2.2Sr2Ca0.8Cu2O8+δ

    Palstra, T.T.M.; Batlogg, B.; Schneemeyer, L.F.; Waszczak, J.V.


    A new dissipation behavior is reported in superconducting Bi2.2Sr2Ca0.8Cu2O8+δ for all temperatures below Tc and all magnetic fields exceeding Hc1. The current-independent electrical resistivity is thermally activated and can be described by an Arrhenius law with a single prefactor and a

  17. Spin canting in an unprecedented three-dimensional pyrophosphate- and 2,2'-bipyrimidine-bridged cobalt(II) framework.

    Marino, Nadia; Mastropietro, Teresa F; Armentano, Donatella; De Munno, Giovanni; Doyle, Robert P; Lloret, Francesc; Julve, Miguel


    The three-dimensional cobalt(ii) compound of formula {[Co(2)(P(2)O(7))(bpym)(2)].12H(2)O}(n), where the pyrophosphate and 2,2'-bipyrimidine act as bridging ligands, is a new example of a spin-canted antiferromagnet with T(c) = 19 K.

  18. Synthesis and Structural Characterization of Bis(2, 2′-bpy)bis(azide)cobalt(III) nitrate dihydrate



    The title complex [CoIII(2, 2?-bpy)2(N3)2]@NO3@2H2O was obtained by an auto-oxidization reaction of cobalt nitrate with 2, 2?-bpy and sodium azide in aqueous solution at room temperature, and violet single crystals were prepared in ethanol solution. The structure was determined by X-ray crystallography. The crystal is of triclinic, space group P ī with a = 8.285(4), b = 11.990(8), c = 12.596(7) ?, ( = 86.630(3), ( = 86.280(5), ( = 71.130(10)°, C20H20CoN11O5, Mr = 553.40, Z = 2, V = 1180.6(12) ?3, F(000) = 568, Dc = 1.557 g/cm3, ( = 0.784 mm-1, R = 0.0403 and wR = 0.1008. The title complex consists of a [CoⅢ(2, 2?-bpy)2(N3)2]+ cation, a NO3- anion and two lattice water molecules. The center CoⅢ ion coordinated by two chelating 2, 2?-bpy ligands and two terminal azide groups with a CoN6 coordination environment exhibits a distorted octahedral geometry.

  19. A copper(I)-catalyzed reaction of 2-(2-ethynylphenyl)oxirane, sulfonyl azide, with 2-isocyanoacetate.

    Li, Shaoyu; Wu, Jie


    A novel and straightforward synthetic protocol for the efficient construction of 3',5'-dihydro-1H-spiro[benzo[d]oxepine-2,4'-imidazoles] through a copper(I)-catalyzed reaction between 2-(2-ethynylphenyl)oxirane, sulfonyl azide, and 2-isocyanoacetate is described.

  20. Neutron diffraction and TSDC on Ba1−xUxF2+2x solid electrolytes

    Ouwerkerk, M.; Andersen, N. H.; Veldkamp, F. F.


    The defect structure of fluorite-type Ba1−xUxF2+2x solid solutions, which exhibit fast fluoride ion conductivity, has been investigated by quasi-elastic diffuse neutron scattering (QDNS) experiments, and thermally stimulated depolarisation current (TSDC) measurements. A comparison with model...

  1. New conjugated molecular scaffolds based on [2,2]paracyclophane as electron acceptors for organic photovoltaic cells.

    Yang, Yang; Zhang, Guanxin; Yu, Chenmin; He, Chang; Wang, Jianguo; Chen, Xin; Yao, Jingjing; Liu, Zitong; Zhang, Deqing


    Two conjugated molecules with a [2,2]paracyclophane core were designed as non-fullerene electron acceptors for photovoltaic cells. Using as the donor, a high power conversion efficiency (2.69%) is achieved for the blending thin film of with , which is relatively high for solution-processed OPVs based on small molecular non-fullerene acceptors and as the electron donor.

  2. Aerosol from Tobacco Heating System 2.2 has reduced impact on mouse heart gene expression compared with cigarette smoke.

    Szostak, Justyna; Boué, Stéphanie; Talikka, Marja; Guedj, Emmanuel; Martin, Florian; Phillips, Blaine; Ivanov, Nikolai V; Peitsch, Manuel C; Hoeng, Julia


    Experimental studies clearly demonstrate a causal effect of cigarette smoking on cardiovascular disease. To reduce the individual risk and population harm caused by smoking, alternative products to cigarettes are being developed. We recently reported on an apolipoprotein E-deficient (Apoe(-/-)) mouse inhalation study that compared the effects of exposure to aerosol from a candidate modified risk tobacco product, Tobacco Heating System 2.2 (THS2.2), and smoke from the reference cigarette (3R4F) on pulmonary and vascular biology. Here, we applied a transcriptomics approach to evaluate the impact of the exposure to 3R4F smoke and THS2.2 aerosol on heart tissues from the same cohort of mice. The systems response profiles demonstrated that 3R4F smoke exposure led to time-dependent transcriptomics changes (False Discovery Rate (FDR) < 0.05; 44 differentially expressed genes at 3-months; 491 at 8-months). Analysis of differentially expressed genes in the heart tissue indicated that 3R4F exposure induced the downregulation of genes involved in cytoskeleton organization and the contractile function of the heart, notably genes that encode beta actin (Actb), actinin alpha 4 (Actn4), and filamin C (Flnc). This was accompanied by the downregulation of genes related to the inflammatory response. None of these effects were observed in the group exposed to THS2.2 aerosol. Copyright © 2017 The Authors. Published by Elsevier Ltd.. All rights reserved.

  3. Coordination Chemistry of 2,2'-Bipyridyl- and 2,2':6',2″-Terpyridyl-Substituted BEDT-TTFs: Formation of a Supramolecular Capsule Motif by the Iron(II) Tris Complex of 2,2'-Bipyridine-4-thiomethyl-BEDT-TTF.

    Wang, Qiang; Martin, Lee; Blake, Alexander J; Day, Peter; Akutsu, Hiroki; Wallis, John D


    Molecules of tris(2,2'-bipyridine-4-thiomethyl-BEDT-TTF)iron(II) (BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene) assemble in pairs to form a novel supramolecular capsular structure in the solid state. Three BEDT-TTF residues from one complex lie in the three grooves between coordinated bipyridines of the other complex, and vice versa, to form a capsule with 3-fold rotational symmetry and an internal volume of ca. 160 Å(3). Further aspects of the coordination chemistry of this ligand, its 6-substituted isomer, and the 2,2':6'2″-terpyridyl-4'-thiomethyl-BEDT-TTF analogue are described.

  4. Stabilization and reactivity of a terminal phosphidounit on Pt(II). Synthesis and X-ray structure of cationic diphelylphosphine [Pt{C6H3(CH2NMe2)2-2,6}(PHPh2)][CF3SO3] and Diphenyl-phosphido Bridged Pt(II)-Pd(II) Complex [Pt{C6H3(CH2NMe2)2-2,6} (µ-PPh2) Pd(C6H4CH2NMe2-2)(H2O)][BF4] CH2Cl2

    Koten, G. van; Maassarani, F.; Davidson, M.F.; Wehman-Ooyevaar, ICM; Grove, D.M.; Koten, M.A. van; Smeets, W.J.J.; Spek, A.L.


    Reaction of diphenylphosphine with the complexes [Pt(NCN)(H{2}O)]X (NCN = C{6}H{3}(CH{2}NMe{2}){2}-2, 6; X = BF{4} (1a), OSO{2}CF{3} (1b)) leads to substitution of the H{2}O ligand to afford the ionic Pt(II) complexes [Pt(NCN)(PHPh{2})]X (X = BF{4} (2a), OSO{2}CF{3} (2b)). The X-ray structure of the

  5. Adsorption characteristics of UO(2)(2+) and Th(4+) ions from simulated radioactive solutions onto chitosan/clinoptilolite sorbents.

    Humelnicu, Doina; Dinu, Maria Valentina; Drăgan, Ecaterina Stela


    Adsorption features of UO(2)(2+) and Th(4+) ions from simulated radioactive solutions onto a novel chitosan/clinoptilolite (CS/CPL) composite as beads have been investigated compared with chitosan cross-linked with epichlorohydrin. The effects of contact time, the initial metal ion concentration, sorbent mass and temperature on the adsorption capacity of the CS-based sorbents were investigated. The adsorption kinetics was well described by the pseudo-second order equation, and the adsorption isotherms were better fitted by the Sips model. The maximum experimental adsorption capacities were 328.32 mg Th(4+)/g composite, and 408.62 mg UO(2)(2+)/g composite. The overall adsorption tendency of CS/CPL composite toward UO(2)(2+) and Th(4+) radiocations in the presence of Cu(2+), Fe(2+) and Al(3+), under competitive conditions, followed the order: Cu(2+)>UO(2)(2+)>Fe(2+)>Al(3+), and Cu(2+)>Th(4+)>Fe(2+)>Al(3+), respectively. The negative values of Gibbs free energy of adsorption indicated the spontaneity of the adsorption of radioactive ions on both the CS/CPL composite and the cross-linked CS. The desorption level of UO(2)(2+) from the composite CS/CPL, by using 0.1M Na(2)CO(3), was around 92%, and that of Th(4+) ions, performed by 0.1M HCl, was around 85%, both values being higher than the desorption level of radiocations from the cross-linked CS, which were 89% and 83%, respectively.

  6. (Sr6N[CoN2][CN2]2: The first low-valency nitridometalate carbodiimide

    Joanna Katarzyna Bendyna, Peter Höhn, Walter Schnelle and Rüdiger Kniep


    Full Text Available The first nitridocobaltate carbodiimide (Sr6N[CoN2][CN2]2 has been synthesized from the elements Sr, Co, and graphite powder and NaN3 (as a nitrogen source. The crystal structure was determined from X-ray single-crystal diffraction data as orthorhombic (space group P21212, No. 18, a=9.8807(6 Å, b=14.6474(9 Å, c=3.8569(3 Å, V=558.2 Å3, Z=2, R1=0.0265, wR2=0.0383. (Sr6N[CoN2][CN2]2 is the first low-valency 3d-transition nitridometalate containing additional [CN2]2− groups. The crystal structure can be described as an array of rocksalt-like columns of Sr and N linked via common corners and connected by [N=C=N]2− and [CoIN2]5− units located within structural channels running along [0 0 1]. The magnetic susceptibility follows the Curie–Weiss law with an effective moment of 3.26 μB consistent with two unpaired spins (d8, CoI. The compound is a bad metallic conductor with a resistivity of order 1 mΩ cm at 300 K. Vibrational spectroscopic data support the existence of carbodiimide [N=C=N]2− species. The Co K-edge X-ray absorption spectra (XAS of Ca5[CoN2]2 and (Sr6N[CoN2][CN2]2 confirm the presence of CoI within the complex anions.

  7. Development and Successful Validation of Simple and Fast TLC Spot Tests for Determination of Kryptofix® 2.2.2 and Tetrabutylammonium in 18F-Labeled Radiopharmaceuticals

    Kuntzsch, Matthias; Lamparter, Denis; Brüggener, Nils; Müller, Marco; Kienzle, Gabriele J.; Reischl, Gerald


    Kryptofix® 2.2.2 (Kry) or tetrabutylammonium (TBA) are commonly used as phase transfer catalysts in 18F-radiopharmaceutical productions for positron emission tomography (PET). Due to their toxicity, quality control has to be performed before administration of the tracer to assure that limit concentration of residual reagent is not reached. Here, we describe the successful development and pharmaceutical validation (for specificity, accuracy and detection limit) of a simplified color spot test on TLC plates. We were able to prove its applicability as a general, time and resources saving, easy to handle and reliable method in daily routine analyzing 18F-tracer formulations for Kry (in [18F]FDG or [18F]FECh) or TBA contaminations (in [18F]FLT) with special regard to complex matrix compositions. PMID:24830987

  8. 6,6'-二硝基-2,2'-联苯酸铀(Ⅵ)配聚物%Uranium(Ⅵ) Coordination Polymer with 6,6'-dinitro-biphenyl-2,2'-dicarboxylic Acid Ligand



    Uranium(Ⅵ) complex {[UO2((R,S)-1,1'-biphenyl-6,6'-dinitro-2,2'-dicarboxylate)(H2O)](H2O)} was obtained by the hydrothermal treatment of UO2(NO3)2·6H2O with (R,S)-6,6'-dinitro-biphenyl-2,2'-dicarboxylic acid(BSNCA) (L) in water at 180 ℃ in Pyrex tube. The crystal belongs to triclinic system, space group P-1, with a=0.903 45(14) nm, b=1.02443(16) nm, c=1.058 95(16) nm, α=90.411(3)°,β=112.934(3)°, γ=92.554(3)°. CCDC: 659613.

  9. Development and Successful Validation of Simple and Fast TLC Spot Tests for Determination of Kryptofix® 2.2.2 and Tetrabutylammonium in 18F-Labeled Radiopharmaceuticals

    Matthias Kuntzsch


    Full Text Available Kryptofix® 2.2.2 (Kry or tetrabutylammonium (TBA are commonly used as phase transfer catalysts in 18F-radiopharmaceutical productions for positron emission tomography (PET. Due to their toxicity, quality control has to be performed before administration of the tracer to assure that limit concentration of residual reagent is not reached. Here, we describe the successful development and pharmaceutical validation (for specificity, accuracy and detection limit of a simplified color spot test on TLC plates. We were able to prove its applicability as a general, time and resources saving, easy to handle and reliable method in daily routine analyzing 18F-tracer formulations for Kry (in [18F]FDG or [18F]FECh or TBA contaminations (in [18F]FLT with special regard to complex matrix compositions.

  10. Direct spectroscopy of the $^2$S$_{1/2}-^2$P$_{1/2}$ and $^2$D$_{3/2}-^2$P$_{1/2}$ transitions and observation of micromotion modulated spectra in trapped \\Ca

    Pruttivarasin, Thaned; Haeffner, Hartmut


    We present an experimental scheme to perform spectroscopy of the $^2$S$_{1/2}-^2$P$_{1/2}$ and $^2$D$_{3/2}-^2$P$_{1/2}$ transitions in \\Ca. By rapidly switching lasers between both transitions, we circumvent the complications of both dark resonances and Doppler heating. We apply this method to directly observe the micromotion modulated fluorescence spectra of both transitions and measure the dependence of the micromotion modulation index on the trap frequency. With a measurement time of 10 minutes, we can detect the center frequencies of both dipole transitions with a precision on the order of 200 kHz even in the presence of strong micromotion.

  11. Representations by $x_1^2+2x_2^2+x_3^2+x_4^2+x_1x_3+x_1x_4+x_2x_4$

    Eum, Ick Sun; Shin, Dong Hwa; Yoon, Dong Sung


    Let $r_Q(n)$ be the representation number of a nonnegative integer $n$ by the quaternary quadratic form $Q=x_1^2+2x_2^2+x_3^2+x_4^2+x_1x_3+x_1x_4+x_2x_4$. We prove the identity $r_Q(p^2n)=r_Q(p^2)r_Q(n)/r_Q(1)$ for any prime $p$ different from 13 and any positive integer $n$ prime to $p$, which was conjectured in [Eum et al, A modularity criterion for Klein forms, with an application to modular forms of level 13, J. Math. Anal. Appl. 375 (2011), 28--41]. We explicitly determine $r_Q(n^2)$ for any positive integer $n$, too.

  12. Enhanced spin-dependent parity-nonconservation effect in the 7 s 1/2 2S →6 d 5/2 2D transition in Fr: A possibility for unambiguous detection of the nuclear anapole moment

    Sahoo, B. K.; Aoki, T.; Das, B. P.; Sakemi, Y.


    Employing the relativistic coupled-cluster method, comparative studies of the parity nonconserving electric dipole amplitudes for the 7 s 1/2 2S →6 d 5/2 2D transitions in 210Fr and 211Fr isotopes have been carried out. It is found that these transition amplitudes, sensitive only to the nuclear spin-dependent effects, are enhanced substantially owing to the very large contributions from the electron core-polarization effects in Fr. This translates to a relatively large and, in principle, measurable induced light shift, which would be a signature of nuclear spin-dependent parity nonconservation that is dominated by the nuclear anapole moment in a heavy atom like Fr. A plausible scheme to measure this quantity using the Cyclotron and Radioisotope Center (CYRIC) facility at Tohoku University has been outlined.

  13. The influence of the solvent on organic reactivity. Part II. Hydroxylic solvent effects on the reaction rates of diazodiphenylmethane with 2-(2-substituted cyclohex-1-enylacetic and 2-(2-substituted phenylacetic acids



    Full Text Available The rate constants for the reaction of diazodiphenylmethane with 2-(2-substituted cyclohex-1-enylacetic acids and 2-(2-substituted phenylacetic acids, previously determined in seven hydroxylic solvents, were correlated using the total solvatochromic equation, of the form: log k = log k0 + sp* + aa + bb, the two-parameter model, log log k = log k0 + sp* + aa, and a single parameter model k = log k0 + sp* + bb, where p* is a measure of the solvent polarity, b represents the scale of solvent hydrogen bond acceptor basicities and a represents the scale of solvent hydrogen bond donor acidities. The correlations of the kinetic data were carried out by means of multiple linear regression analysis and the solvent effects on the reaction rates were analysed in terms of initial state and transition state contributions.

  14. Measurements of the total neutron cross-sections of Be, Ni and Cu at room and liquid nitrogen temperatures in the energy range from 2. 2 eV to 2. 2 meV

    Adib, M.; Abdel-Kawy, A.; Maayouf, R.M.A.; Eid, Y.; Shuriet, G.; Hamouda, I.


    The total neutron cross-sections of Be, Ni, and Cu are measured using two time-of-flight spectrometers installed in front of two of the horizontal channels of the ET-RR-1 reactor. The measurements were carried out in the energy range from 2.2 eV to 2.2 meV at room temperature and at liquid nitrogen temperature for neutron energies below 5 meV. The coherent scattering cross-sections of these elements were determined from the Bragg cut-offs observed in the behavior of the total cross-sections at cold neutron energies. The incoherent cross-sections of Be, Ni and Cu were obtained from the analysis of the total neutron cross-section data beyond the Bragg cut-off. The one phonon annihilation process was estimated at long neutron wavelengths and was found to be in reasonable agreement with the results of calculations.

  15. Synthesis and structure characterization of 1,3-dibromo-2,2-Bis (bromomethyl) propane%1,3-二溴-2,2-二(溴甲基)丙烷的合成及结构表征

    彭永利; 罗灿; 陈柏光


    To solve the problems of complicated production process conditions,low production rate of 1,3-dibromo-2,2-Bis (bromomethyl)propane,pentaerythritol and benzenesulfonyl chloride,sodium bromide were applied as raw materials to prepare pentaerythrityl bromide through two-step method.The optimum preparation technology of pentaerythritol bromide was studied by orthogonal experiment of four factors and three levels,the optimum process parameters are reaction time of 12 h,reaction temperature of 150 ℃,catalyst of 5%,feed ratio of 1:6.2,the yield of pentaerythritol bromide reaches to 90.85 %.Infrared spectrum shows that the hydroxyl characteristic peak disappeares entirely,bromine-carbon bond is generated.Hydrogen nuclear magnetic praseodymium figure shows that the methel protons unimodal appears on 3.59.As a result,the production rate increases significantly by this way,and the product is pure without by-products and can be used directly.It has important significance for the commercial process of 1,3-dibromo-2,2-Bis(bromomethyl) propane.%为了解决1,3-二溴-2,2-二(溴甲基)丙烷因其生产工艺条件复杂,产率低而难以实现工业化生产的问题,以季戊四醇和苯磺酰氯、溴化钠为原料,通过两步法合成1,3-二溴-2,2-二(溴甲基)丙烷.利用四因素三水平正交实验研究了反应时间、反应温度、催化剂用量及反应物投料比4个因素对1,3-二溴-2,2-二(溴甲基)丙烷产率的影响,并得到了优化工艺参数:反应时间20 h,反应温度150℃,催化剂质量分数5%,投料比1∶6.2时,1,3-二溴-2,2-二(溴甲基)丙烷的产率最高可达90.85%.红外图谱显示:羟基特征峰完全消失,生成了碳溴单键;核磁氢鐠图显示3.59处亚甲基上的质子单峰,无其它杂质峰.该法合成的1,3-二溴-2,2-二(溴甲基)丙烷产率明显提高,且产物纯净,无副产物生成,无须提纯可直接使用,对实现1,3-二溴-2,2-二(溴甲基)丙烷的工业化生产有着重要意义.

  16. Evaluation of Zinc element from the information existing in the BROND-2.2 nuclear data base; Evaluacion del elemento Zinc desde la informacion incluida en la base de datos nucleares BROND-2.2

    Leszczynski, Francisco [Comision Nacional de Energia Atomica, San Carlos de Bariloche (Argentina). Centro Atomico Bariloche; Panini, Gian C. [ENEA, Bologna (Italy)


    In the last years Zinc is becoming an interesting material widely used as component in nuclear machines. Nevertheless, data for preparing nuclear data libraries are not presently fully available than the following evaluations: CENDL-2: natural zinc with neutron diffusion data, no gamma-ray production; JEF-2.2: one isotope only, Zn-64, including neutron diffusion data, no gamma-ray production; BROND-2.2: two evaluation groups: natural zinc with neutron diffusion data and no gamma-ray production data. In order to produce group libraries with all necessary data, i.e. neutron diffusion and damage data including kerma and gamma-ray production, it is necessary to re-evaluate the element (or all the isotopes). The procedure and results of the element evaluation are described. (author). 4 refs., 2 tabs.

  17. Simultaneous detection and differentiation by multiplex real time RT-PCR of highly pathogenic avian influenza subtype H5N1 classic (clade 2.2.1 proper and escape mutant (clade 2.2.1 variant lineages in Egypt

    Arafa Abdel-Satar


    Full Text Available Abstract Background The endemic status of highly pathogenic avian influenza virus (HPAIV of subtype H5N1 in Egypt continues to devastate the local poultry industry and poses a permanent threat for human health. Several genetically and antigenically distinct H5N1 lineages co-circulate in Egypt: Strains of clade 2.2.1 proper replicate mainly in backyard birds causing the bulk of human infections, while a variant lineage within 2.2.1 (2.2.1v appears to be perpetuated mainly in commercial poultry farms in Egypt. Viruses of the 2.2.1v lineage represent drift variants escaping from conventional vaccine-induced immunity and some of these strains also escaped detection by commercial real time reverse transcriptase PCR (RT-qPCR protocols due to mismatches in the primers/probe binding sites. Results We developed therefore a versatile, sensitive and lineage-specific multiplex RT-qPCR for detection and typing of H5N1 viruses in Egypt. Analytical characterization was carried out using 50 Egyptian HPAIV H5N1 strains isolated since 2006 and 45 other avian influenza viruses (AIV. A detection limit of 400 cRNA copies per ml sample matrix was found. Higher diagnostic sensitivity of the multiplex assay in comparison to other generic H5 or M-gene based RT-qPCR assays were found by examination of 63 swab samples from experimentally infected chickens and 50 AIV-positive swab samples from different host species in the field in Egypt. Conclusions The new multiplex RT-qPCR assay could be useful for rapid high-throughput monitoring for the presence of HPAIV H5N1 in commercial poultry in Egypt. It may also aid in prospective epidemiological studies to further delineate and better control spread of HPAIV H5N1 in Egypt.


    魏昂; 闫向宏; 李永放



  19. Coordination polymers and metal-organic frameworks derived from 4,4'-dicarboxy-2,2'-bipyridine and 4,4',6,6'-tetracarboxy-2,2'-bipyridine ligands: a personal perspective.

    Kruger, Paul E


    Presented herein is a personal overview of some of the contributions we have made over recent years to coordination polymer chemistry employing 2,2'-bipyridine-polycarboxylic acid ligands in conjunction with first row transition, main group or lanthanide metal ions. Primarily the discussion is centred upon the two ligands with which we have enjoyed the most success: 4,4'-dicarboxy-2,2'-bipyridine (4,4'-H2dcbp) and 4,4',6,6'-tetracarboxy-2,2'-bipyridine (4,4',6,6'-H4tcbp). Initial discussion is focused upon the synthetic aspects of ligand formation and their structural characterisation and then moves on to the synthesis of metal complexes incorporating these ligands and the coordination polymers they form. Where possible the discussion is presented from a synthetic and structural perspective with highlight given to the pertinent properties of the coordination polymers formed e.g. thermal behaviour, magnetic, luminescent or small molecule sorption properties. We end the review with some conclusions and highlight some current work with a view to future research.

  20. Bis{bis-[1-meth-oxy-2-(2-meth-oxy-eth-oxy)ethane-κ(3) O,O',O'']sodium} 1,1,2,2-tetra-phenyl-ethane-1,2-diide.

    Minyaev, Mikhail E; Ellis, John E


    Crystals of the title salt, [Na(C6H14O3)2]2(C26H20), were grown from a tetra-hydro-furan/diglyme/Et2O solvent mixture [diglyme is 1-meth-oxy-2-(2-meth-oxy-eth-oxy)ethane]. The cations and dianion are separated in the crystal structure, unlike in the other three structurally characterized dialkali metal tetra-phenyl-ethyl-ene salts. The asymmetric unit contains one [Na(diglyme)2](+) cation and one half of the [Ph2CCPh2](2-) dianion. The latter lies on a twofold rotation axis. C-C bond-length redistribution displays that excessive electron density of the dianion is predominantly located at the C atoms of a former double bond and at all eight ortho positions. The studied crystal was a twin, with the ratio of two major components being 0.2143 (9):0.7857 (9). The twin operation is a twofold rotation around the a axis.