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  • 1. Eriksson, Anders
    et al.
    Hermansson, Kersti
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    Lindgren, Jan
    Thomas, John O.
    The use of spectroscopic data in the least-squares refinement of diffraction-obtained structure parameters. An example: K 2C 2O 4.H 2O1982In: Acta Crystallogr. A, Cryst. Phys. Diffr. Theor. Gen. Crystallogr. (Denmark), ISSN 0567-7394, Vol. A38, p. 138-142Article in journal (Refereed)
    Abstract [en]

    A method is presented in which parameters obtained from vibrational spectroscopy are used in the least-squares refinement of positional and thermal parameters obtained from diffraction data. The method involves the calculation of those contributions to the temperature factors not well described by the second-rank tensor approximation conventionally used in crystal structure determinations. Expressions are given for the temperature-factor contributions from vibrational motion on an arc and from anharmonic linear motion. The method is applied to the water molecule in dipotassium oxalate monohydrate, 2K +.C 2O 4-.H 2O. Refinements using vibrational data are compared with a conventional refinement; the latter are shown to give considerable systematic errors in the geometrical parameters for the water molecule.

  • 2.
    Hermansson, Kersti
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    Lunell, S.
    The theoretical electron density in lithium hydroxide monohydrate1982In: Acta Crystallogr. B, Struct. Crystallogr. Cryst. Chem. (Denmark), ISSN 0567-7408, Vol. B38, p. 2563-2569Article in journal (Refereed)
    Abstract [en]

    The electron density in LiOH.H 2O has been determined by ab initio MO-LCAO-SCF calculations. All nearest neighbours to the H 2O molecule and the OH - ion, respectively, have been included explicitly in the calculations; next-nearest and more-distant neighbours have been simulated by point charges. The theoretical electron density maps are compared with experimental maps with good overall agreement. The influence of intermolecular bonding in the crystal is found to be twofold. Firstly, the overall polarization of the H 2O molecule and the OH - ion is increased significantly. Secondly, the electron density around the O nuclei in H 2O and OH - is rearranged, leading to the decrease of density in the lone-pair directions. The reasons for this decrease are discussed in some detail.

  • 3.
    Hermansson, Kersti
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    Thomas, J. O.
    The experimental electron density in lithium hydroxide monohydrate1982In: Acta Crystallogr. B, Struct. Crystallogr. Cryst. Chem. (Denmark), ISSN 0567-7408, Vol. B38, p. 2555-2563Article in journal (Refereed)
    Abstract [en]

    The deformation electron density has been studied in LiOH.H 2O at 295K using a combination of X-ray and neutron diffraction data. Notoriously high extinction was present in the neutron data. Despite an attempt to reduce this by shock-cooling, the subsequent refinement of an extinction correction met with only partial success. Limited use was thus made of the neutron data in the determination of static multipole deformation density maps. The resulting peak maximum in the O-H bonds of the water molecule is 0.66 e Aring -3, and of the OH - ion 0.49 e Aring -3. Lower peaks are observed in the lone-pair regions: 0.22 e Aring -3 for H 2O and 0.27 e Aring -3 for OH -. These are to be compared with the results of theoretical ab initio calculations given by Hermansson and Lunnell (1982).

  • 4. Långström, B
    et al.
    Antoni, Gunnar
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    Halldin, Christer
    Svärd, Hans
    Bergson, Göran
    Synthesis of some 11C-labelled alkaloids1982In: Chemica Scripta, Vol. 20, p. 46-49Article in journal (Refereed)
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