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  • 1.
    Andersson, Pher
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry. Department of Biochemistry and Organic Chemistry, Organic Chemistry I.
    On the Stereochemical Outcome of the McMurry Coupling of Acetophenone. A Reinvestigation1994In: Tetrahedron Letters, Vol. 35, no 16, p. 2609-2610Article in journal (Refereed)
  • 2.
    Andersson, Pher
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry. Department of Biochemistry and Organic Chemistry, Organic Chemistry I.
    Aranyos, Attila
    Palladium-Mediated Stereo- and Regioselective Tandem-Cyclization-Carbonylations of 1,3-dienes1994In: Tetrahedron Letters, Vol. 35, no 25, p. 4441-4444Article in journal (Refereed)
  • 3.
    Andersson, Pher
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry. Department of Biochemistry and Organic Chemistry, Organic Chemistry I.
    Nilsson, Ylva
    Bäckvall, Jan-E.
    Palladium-Catalyzed Oxaspirocyclizations1994In: Tetrahedron, Vol. 50, no 2, p. 559-572Article in journal (Refereed)
  • 4.
    Berger, R
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry. Oorganisk kemi.
    Tergenius, Lars-Erik
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry. Oorganisk kemi.
    Room temperature synthesis and structural characterization of monoclinic LiCuO2 by X-ray and neutron diffraction1994In: J Alloys Comp, Vol. 203, p. 203-207Article in journal (Refereed)
    Abstract [en]

    LiCuO2 was synthesized at room temperature by delithiation of Li2CuO2 using bromine in acetonitrile. The product shows broad diffraction lines which were analysed by the Rietveld refinement technique on X-ray and neutron powder data. The phase conforms to the NaCuO2 structure type

  • 5.
    Berger, Rolf
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry. Oorganisk kemi.
    Dronskowski, Richard
    Norén, Lasse
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry. Oorganisk kemi.
    Copper extraction in TlCu3S2 -- a neutron diffraction and electronic calculation study1994In: J Solid State Chem., Vol. 112, p. 120-125Article in journal (Refereed)
    Abstract [en]

    The mechanism of the TlCu3S2/TlCu2S2 phase transformation has been studied experimentally by neutron diffraction and theoretically by three-dimensional Hueckel band calculations. Experiments show that only one of the sites is attacked during oxidative extraction of copper from TlCu3S2, the site that according to the calculations should be the most vulnerable. The results support a previously presented transformation mechanism model based on topotaxy.

  • 6. Bäckvall, Jan-E.
    et al.
    Nilsson, Ylva
    Andersson, Pher
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry. Department of Biochemistry and Organic Chemistry, Organic Chemistry I.
    Gatti, Roberto
    Wu, Jinchang
    Carbon-Carbon Bond Formation in Palladium(II)-Catalyzed Intramolecular 1,4-Oxidation of Conjugated Dienes1994In: Tetrahedron Letters, Vol. 35, no 31, p. 5713-5716Article in journal (Refereed)
  • 7.
    Drevin, Ingrid
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry, Analytical Chemistry.
    Determination of Ligand Concentration in Liquid Chromatography Media for Protein Purification1994Licentiate thesis, monograph (Other academic)
  • 8. GEJJI, SHRIDHAR P
    et al.
    HERMANSSON, KERSTI
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    LINDGREN, JAN
    STRUCTURE AND VIBRATIONAL FREQUENCIES OF THE MOLECULAR TRICHLOROMETHANESULFONIC ACID AND ITS ANION FROM AB-INITIO CALCULATIONS1994In: J PHYS CHEM-US, ISSN 0022-3654, Vol. 98, no 35, p. 8687-8692Article in journal (Refereed)
    Abstract [en]

    The equilibrium structure, vibrational frequencies, and the infrared intensities of the trichloromethanesulfonic acid molecule and its anion have been investigated using the ab initio self-consistent Hartree-Fock method and second-order Moller-Plesset perturbation theory with the 6-31G** and lower basis sets. A normal mode analysis shows that, unlike CCl3 stretchings, the SO3 stretching vibrations in the CCl3SO3- anion are pure normal modes comprised of S-O stretching coordinates only. The molecular point group for the trichloromethanesulfonic acid molecule is C-1 and not C-s. The vibrational frequencies and the infrared intensities are sensitive to the basis set choice as well as to the electron correlation effects.

  • 9. Kolb, Hartmuth
    et al.
    Andersson, Pher
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry. Department of Biochemistry and Organic Chemistry, Organic Chemistry I.
    Sharpless, K. Barry
    Toward an Understanding of the High Enantioselectivity in the Osmium-Catalyzed Asymmetric Dihydroxylation (AD). 1. Kinetics1994In: J. Am. Chem. Soc., no 116, p. 1278-1291Article in journal (Refereed)
  • 10.
    MATTSSON, G
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry.
    NYHOLM, L
    OLIN, A
    CATHODIC STRIPPING VOLTAMMETRY OF CU2SE AT MERCURY-ELECTRODES1994In: JOURNAL OF ELECTROANALYTICAL CHEMISTRY, ISSN 0022-0728, Vol. 379, no 1-2, p. 49-61Article in journal (Refereed)
    Abstract [en]

    The electrochemistry of the codeposition of Se(IV) and Cu2+ at a hanging-mercury-drop electrode has been studied in detail in 0.1 M HClO4 or HCl solutions. Films consisting of Cu2Se are formed and the cathodic stripping of these films results in a single

  • 11. OJAMAE, LARS
    et al.
    HERMANSSON, KERSTI
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    AB-INITIO STUDY OF COOPERATIVITY IN WATER CHAINS - BINDING-ENERGIES AND ANHARMONIC FREQUENCIES1994In: J PHYS CHEM-US, ISSN 0022-3654, Vol. 98, no 16, p. 4271-4282Article in journal (Refereed)
    Abstract [en]

    Many-body interaction energies and anharmonic OH stretching frequencies have been calculated for water in chain formations, in a ring structure, and in a tetrahedral arrangement. The calculations were of ab initio type, with the electron correlation energy included by Moller-Plesset perturbation correction to second order (MP2) and the basis-set superposition error corrected by the counterpoise procedure. The maximum chain length was seven water molecules, and the ring was five-membered. The molecules were H-bonded head-to-tail. The two- and many-body energies for the chains and ring are all of the same sign (negative), indicating strong cooperativity. The total nonadditivity contribution to the interaction energy is large, 16% for the longest chain and over 18% for the ring. The interaction energy of ah individual chain member with the rest of the chain shows even larger nonadditivity: over 25% for a molecule in the middle of the chain. This quantity should be of relevance for molecular dynamics simulations of liquid water. The OH stretching frequency downshift increases for all members of the chain with increasing chain length and is larger for molecules in the interior of the chain (-357 cm(-1) for the middle molecule in the 7-chain) than for terminal water molecules. The frequency converges only slowly for water molecules in the interior but faster for terminal water molecules. ''Frequency cooperativity'' was investigated by calculating many-body contributions in a manner analogous to the energy calculations. The chain and ring exhibit strong cooperativity. Infrared absorption intensities and charge transfer were investigated.

  • 12. OJAMAE, LARS
    et al.
    HERMANSSON, KERSTI
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    CRYSTAL ABINITIO INVESTIGATIONS OF ICE-II, ICE-VIII AND ICE-IX1994In: HYDROGEN BOND NETWORKS, 1994, p. 411-418Conference paper (Refereed)
  • 13. OJAMAE, LARS
    et al.
    HERMANSSON, KERSTI
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    DOVESI, ROBERTO
    ROETTI, CARLA
    SAUNDERS, VR
    MECHANICAL AND MOLECULAR-PROPERTIES OF ICE-VIII FROM CRYSTAL-ORBITAL AB-INITIO CALCULATIONS1994In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 100, no 3, p. 2128-2138Article in journal (Refereed)
    Abstract [en]

    The proton-ordered ice VIII structure has been investigated by ab initio periodic Hartree-Fock calculations in the pressure interval from 0 to 30 GPa using a 6-31G** basis set, The structure was optimized by energy-minimization at different volumes, and from the resulting energy vs volume relationship; the equation of state of ice VIII was derived; The variation of the structure,intramolecular geometry, Mulliken charges, electron density, Raman spectrum, and infrared stretching vibrations with varying pressure were investigated. The agreement with existing experimental data is generally good. Nearest-neighbor hydrogen-bonded O...O distances decrease from 2.88 to 2.57 Angstrom as the pressure is increased from 0 to 30 GPa. For the same: pressure range, the intramolecular OH bond increases from 0.951 to 0.955 Angstrom (giving a dr(OH)/dP value of 0.000 14 Angstrom/GPA), the Mulliken charge on H increases from +0.386 to +0.452, the calculated bulk modulus increases from similar to 25 to similar to 160 GPa), (corresponding experimental values ire similar to 25 at 2.4 GPa and similar to 135 at 30 GPa), and the electron density redistribution is considerably enhanced. The frequency downshift of the OH stretching vibration varies from -200 cm(-1) at 2.4 GPa to -500 cm(-1) at 20 GPa; the corresponding experimental values are -300 and -650 cm(-1). Electronic density-of-states diagrams are presented.

  • 14. OJAMAE, LARS
    et al.
    HERMANSSON, KERSTI
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    PISANI, CESARE
    CAUSA, MAURO
    ROETTI, CARLA
    STRUCTURAL, VIBRATIONAL AND ELECTRONIC-PROPERTIES OF A CRYSTALLINE HYDRATE FROM AB-INITIO PERIODIC HARTREE-FOCK CALCULATIONS1994In: Acta Crystallographica Section B: Structural Science, ISSN 0108-7681, E-ISSN 1600-5740, Vol. 50, p. 268-279Article in journal (Refereed)
    Abstract [en]

    The hydrate crystal lithium hydroxide monohydrate LiOH.H2O has been studied by ab initio periodic Hartree-Fock calculations. The influence of the crystalline environment on the local molecular properties (molecular geometry, atomic charges, electron density, molecular vibrations and deuterium quadrupole coupling constants) of the water molecule, the lithium and hydroxide ions has been calculated. A number of crystalline bulk properties are also presented, optimized crystalline structure, lattice energy and electronic band structure. The optimized cell parameters from calculations with a large basis set of triple-zeta quality differ by only 1-3% from the experimental neutron-determined cell, whereas the STO-3g basis set performs poorly (differences of 5-10%). With the triple-zeta basis also the atomic positions and intermolecular distances agree very well with the experiment. The lattice energy differs by approximately 8% from the experimental value, and by at most 3% when a density-functional electron correlation correction is applied. Large electron-density rearrangements occur in the water molecule and in the hydrogen bond and are in qualitative and quantitative agreement with experimental X-ray diffraction results. The quadrupole-coupling constants of the water and hydroxide deuterium atoms are found to be very sensitive to the O-H bond length and are in good agreement with experimental values when the calculation is based on the experimental structure. The anharmonic O-H stretching vibrations in the crystal are presented and found to be very close to results from calculations on molecular clusters. The electronic band and density-of-states spectra are discussed. Model calculations on a hydrogen fluoride chain were used to rationalize the results.

  • 15. Tanner, David
    et al.
    Andersson, Pher
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry. Department of Biochemistry and Organic Chemistry, Organic Chemistry I.
    Harden, Adrian
    Somfai, Peter
    C2-Symmetric Bis(Aziridines): A New Class of Chiral Ligands for Transition Metal-Mediated Asymmetric Synthesis1994In: Tetrahedron Letters, Vol. 35, no 26, p. 4631-4634Article in journal (Refereed)
  • 16. Tanner, David
    et al.
    Andersson, Pher
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry. Department of Biochemistry and Organic Chemistry, Organic Chemistry I.
    Tedenborg, Lars
    Somfai, Peter
    A Synthetic Approach to the Zoanthamine Alkaloids1994In: Tetrahedron, Vol. 50, no 30, p. 9135-9144Article in journal (Refereed)
1 - 16 of 16
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