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Sample records for 2,2-dimethylpropane

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

    Science.gov (United States)

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

    2013-12-01

    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

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    Hadi Kargar

    2012-07-01

    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

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    Mahmoud Al-Ktaifani

    2010-12-01

    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. 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

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    Andrii I. Buvailo

    2012-12-01

    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.

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

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    Reza Kia

    2008-12-01

    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.

  6. 4,4′-[2,2-Dimethylpropane-1,3-diylbis(nitrilomethylidyne]dibenzonitrile

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    Reza Kia

    2008-07-01

    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].

  7. {2,2′-[(2,2-Dimethylpropane-1,3-diyldinitrilobis(phenylmethylidyne]diphenolato}copper(II

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    Hadi Kargar

    2011-08-01

    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.

  8. 6,6′-Diethoxy-2,2′-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne]diphenol

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    Hoong-Kun Fun

    2009-04-01

    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.

  9. 4,4′-Dichloro-2,2′-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne]diphenol

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    Chin Sing Yeap

    2009-01-01

    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.

  10. {6,6′-Dimethoxy-2,2′-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne]diphenolato}nickel(II 1.78-hydrate

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    Hoong-Kun Fun

    2009-05-01

    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.

  11. {6,6′-Diethoxy-2,2′-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne]diphenolato}nickel(II monohydrate

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    Hadi Kargar

    2009-04-01

    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.

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

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    Hadi Kargar

    2012-10-01

    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.

  13. {4,4′,6,6′-Tetrachloro-2,2′-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene]}copper(II

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    Hadi Kargar

    2012-02-01

    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].

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

    Science.gov (United States)

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

    2012-07-01

    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.

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

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    Hadi Kargar

    2012-07-01

    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.

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

    Science.gov (United States)

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

    2012-01-01

    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

  17. {4,4′,6,6′-Tetrachloro-2,2′-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene]}nickel(II

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    Hadi Kargar

    2012-02-01

    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.

  18. {4,4′-Dibromo-2,2′-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene]diphenolato-κ4O,N,N′,O′}nickel(II

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    Saeed Rayati

    2011-04-01

    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.

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

    NARCIS (Netherlands)

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

    2009-01-01

    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

  20. The Magnetic Shielding Polarizabilities of Some Tetrahedral Molecules

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    Paul Chittenden

    2000-09-01

    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.

  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.

    Science.gov (United States)

    Ghadar, Yasaman; Clark, Aurora E

    2012-02-07

    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. Structural elucidation and physicochemical properties of mononuclear Uranyl(VI) complexes incorporating dianionic units

    Science.gov (United States)

    Azam, Mohammad; Velmurugan, Gunasekaran; Wabaidur, Saikh Mohammad; Trzesowska-Kruszynska, Agata; Kruszynski, Rafal; Al-Resayes, Saud I.; Al-Othman, Zeid A.; Venuvanalingam, Ponnambalam

    2016-01-01

    Two derivatives of organouranyl mononuclear complexes [UO2(L)THF] (1) and [UO2(L)Alc] (2), where L = (2,2′-(1E,1′E)-(2,2-dimethylpropane-1,3-dyl)bis(azanylylidene, THF = Tetrahydrofuran, Alc = Alcohol), have been prepared. These complexes have been determined by elemental analyses, single crystal X-ray crystallography and various spectroscopic studies. Moreover, the structure of these complexes have also been studied by DFT and time dependent DFT measurements showing that both the complexes have distorted pentagonal bipyramidal environment around uranyl ion. TD-DFT results indicate that the complex 1 displays an intense band at 458.7 nm which is mainly associated to the uranyl centered LMCT, where complex 2 shows a band at 461.8 nm that have significant LMCT character. The bonding has been further analyzed by EDA and NBO. The photocatalytic activity of complexes 1 and 2 for the degradation of rhodamine-B (RhB) and methylene blue (MB) under the irradiation of 500W Xe lamp has been explored, and found more efficient in presence of complex 1 than complex 2 for both dyes. In addition, dye adsorption and photoluminescence properties have also been discussed for both complexes. PMID:27595801

  3. Structural elucidation and physicochemical properties of mononuclear Uranyl(VI) complexes incorporating dianionic units

    Science.gov (United States)

    Azam, Mohammad; Velmurugan, Gunasekaran; Wabaidur, Saikh Mohammad; Trzesowska-Kruszynska, Agata; Kruszynski, Rafal; Al-Resayes, Saud I.; Al-Othman, Zeid A.; Venuvanalingam, Ponnambalam

    2016-09-01

    Two derivatives of organouranyl mononuclear complexes [UO2(L)THF] (1) and [UO2(L)Alc] (2), where L = (2,2‧-(1E,1‧E)-(2,2-dimethylpropane-1,3-dyl)bis(azanylylidene, THF = Tetrahydrofuran, Alc = Alcohol), have been prepared. These complexes have been determined by elemental analyses, single crystal X-ray crystallography and various spectroscopic studies. Moreover, the structure of these complexes have also been studied by DFT and time dependent DFT measurements showing that both the complexes have distorted pentagonal bipyramidal environment around uranyl ion. TD-DFT results indicate that the complex 1 displays an intense band at 458.7 nm which is mainly associated to the uranyl centered LMCT, where complex 2 shows a band at 461.8 nm that have significant LMCT character. The bonding has been further analyzed by EDA and NBO. The photocatalytic activity of complexes 1 and 2 for the degradation of rhodamine-B (RhB) and methylene blue (MB) under the irradiation of 500W Xe lamp has been explored, and found more efficient in presence of complex 1 than complex 2 for both dyes. In addition, dye adsorption and photoluminescence properties have also been discussed for both complexes.

  4. Identification and analytical characterization of four synthetic cannabinoids ADB-BICA, NNL-1, NNL-2, and PPA(N)-2201.

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    Qian, Zhenhua; Jia, Wei; Li, Tao; Hua, Zhendong; Liu, Cuimei

    2017-01-01

    Since the first appearance as psychotropic drugs in illegal markets in 2008, the spread of synthetic cannabinoids is becoming a serious problem in many countries. This paper reports on the analytical properties and structure elucidation of four cannabimimetic derivatives in seized material: 1-benzyl-N-(1-carbamoyl-2,2-dimethylpropan-1-yl)-1H-indole-3-carboxamide (ADB-BICA, 1), N-(1-carbamoylpropan-1-yl)-1-(5-fluoropentyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (NNL-1, 2), (4-benzylpiperazin-1-yl)(1-(5-fluoropentyl)-1H-indol-3-yl)methanone (NNL-2, 3), and N-(1-carbamoyl-2-phenylethyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide (PPA(N)-2201, 4). The identifications were based on liquid chromatography-quadrupole-time-of-flight-mass spectrometry (LC-QTOF-MS), gas chromatography-mass spectrometry (GC-MS), Fourier transform infrared spectroscopy (FT-IR), and nuclear magnetic resonance (NMR) spectroscopy. No chemical or pharmacological data about compounds 1-3 have appeared until now, making this the first report on these compounds. The GC-MS data of 4 has been reported, but this study added the LC-MS, FT-IR, and NMR data for additional characterization. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  5. Molecular and Isotopic Composition of Volatiles in Gas Hydrates and in Sediment from the Joetsu Basin, Eastern Margin of the Japan Sea

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    Akihiro Hachikubo

    2015-05-01

    Full Text Available Hydrate-bearing sediment cores were retrieved from the Joetsu Basin (off Joetsu city, Niigata Prefecture at the eastern margin of the Japan Sea during the MD179 gas hydrates cruise onboard R/V Marion Dufresne in June 2010. We measured molecular and stable isotope compositions of volatiles bound in the gas hydrates and headspace gases obtained from sediments to clarify how the minor components of hydrocarbons affects to gas hydrate crystals. The hydrate-bound hydrocarbons at Umitaka Spur (southwestern Joetsu Basin primarily consisted of thermogenic methane, whereas those at Joetsu Knoll (northwestern Joetsu Basin, about 15 km from Umitaka Spur contained both thermogenic methane and a mixture of thermogenic and microbial methane. The depth concentration profiles of methane, ethane, propane, CO2, and H2S in the sediments from the Joetsu Basin area showed shallow sulfate–methane interface (SMI and high microbial methane production beneath the SMI depth. Relatively high concentrations of propane and neopentane (2,2-dimethylpropane were detected in the headspace gases of the hydrate-bearing sediment cores obtained at Umitaka Spur and Joetsu Knoll. Propane and neopentane cannot be encaged in the structure I hydrate; therefore, they were probably excluded from the hydrate crystals during the structure I formation process and thus remained in the sediment and/or released from the small amounts of structure II hydrate that can host such large gas molecules. The lower concentrations of ethane and propane in the sediment, high δ13C of propane and isobutane, and below-detection normal butane and normal pentane at Umitaka Spur and Joetsu Knoll suggest biodegradation in the sediment layers.

  6. The gamma-ray spectra of 5-carbon alkane isomers in the positron annihilation process

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Xiaoguang, E-mail: hsiaoguangma@188.com; Zhu, Yinghao; Liu, Yang

    2016-05-06

    The gamma-ray spectra of pentane (C{sub 5}H{sub 12}) and its two isomers, i.e., 2-Methylbutane (CH{sub 3}C(CH{sub 3})HC{sub 2}H{sub 5}) and 2,2-Dimethylpropane (C(CH{sub 3}){sub 4}) have been studied theoretically in the present work. The recent experimental gamma-ray spectra of these three molecules show that they have the same Doppler shifts, although their molecular structures are dramatically different. In order to reveal why the gamma-ray spectra of these molecules are less sensitive to the molecular structures, the one-dimensional gamma-ray spectra and spherically averaged momentum (SAM) distributions, the two-dimensional angular correlation of annihilation radiation (ACAR), and the three-dimensional momentum distributions of the positron–electron pair are studied. The one-centered momentum distributions of the electrons are found to play more important role than the multi-centered coordinate distributions. The present theoretical predictions have confirmed the experimental findings for the first time. The dominance of the inner valence electrons in the positron–electron annihilation process has also been suggested in the present work. - Highlights: • The structure effects only play a minor role in the one-dimension gamma-ray spectra. • The present study further confirms the dominance of the inner valence electrons in the positron–electron annihilation process. • The momentum distributions of the electrons play more important role than the coordinate distributions.

  7. Kinetic solvent effects on hydrogen abstraction reactions from carbon by the cumyloxyl radical. The importance of solvent hydrogen-bond interactions with the substrate and the abstracting radical.

    Science.gov (United States)

    Salamone, Michela; Giammarioli, Ilaria; Bietti, Massimo

    2011-06-03

    A kinetic study of the hydrogen atom abstraction reactions from propanal (PA) and 2,2-dimethylpropanal (DMPA) by the cumyloxyl radical (CumO•) has been carried out in different solvents (benzene, PhCl, MeCN, t-BuOH, MeOH, and TFE). The corresponding reactions of the benzyloxyl radical (BnO•) have been studied in MeCN. The reaction of CumO• with 1,4-cyclohexadiene (CHD) also has been investigated in TFE solution. With CHD a 3-fold increase in rate constant (k(H)) has been observed on going from benzene, PhCl, and MeCN to TFE. This represents the first observation of a sizable kinetic solvent effect for hydrogen atom abstraction reactions from hydrocarbons by alkoxyl radicals and indicates that strong HBD solvents influence the hydrogen abstraction reactivity of CumO•. With PA and DMPA a significant decrease in k(H) has been observed on going from benzene and PhCl to MeOH and TFE, indicative of hydrogen-bond interactions between the carbonyl lone pair and the solvent in the transition state. The similar k(H) values observed for the reactions of the aldehydes in MeOH and TFE point toward differential hydrogen bond interactions of the latter solvent with the substrate and the radical in the transition state. The small reactivity ratios observed for the reactions of CumO• and BnO• with PA and DMPA (k(H)(BnO•)/k(H)(CumO•) = 1.2 and 1.6, respectively) indicate that with these substrates alkoxyl radical sterics play a minor role.