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  • Trichloride ion, energy surface of ∼  (1)
  • magnetochemistry  (1)
Materialart
Erscheinungszeitraum
  • 1
    Digitale Medien
    Digitale Medien
    Springer
    Journal of chemical crystallography 26 (1996), S. 261-265 
    ISSN: 1572-8854
    Schlagwort(e): Bimetallic chain-type compounds ; magnetochemistry
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Geologie und Paläontologie , Physik
    Notizen: Abstract The title compound is a mixed valence compound obtained as one of the products of the reaction of Cu(15-ane N4)Br2 with CoBr2·6H2O in water/acetone solvent (15-ane N4=1,4,8,12-tetraazacyclopentadecane). The compound is tetragonal, space group P42/mbc witha=16.675(2)Å,c=13.185(3)Å,V=3666(1)Å3, withZ=8, for pcalc=2.106 g/cc. Refinement of 674 unique observed reflection yielded final values ofR=0.088 andR w=0.083. The compound contains chains of alternating Cu(15-ane N4)2+ cations and CuBr 3 2− anions. The chains run perpendicular to thec axis, and are arranged in alternate layers running parallel toa andb. The chains lie athwart the mirror planes atz=0 andz=1/2, with disorder observed for both the (15-ane N4) rings and the CuBr 3 2− anions. The Cu(II) ion is coordinated by the tetradentate macrocycle to yield an approximate square planar coordination. The CuBr 3 2− anions are nearly planar with Cu−Br(ave.)=2.37Å. Long semi-coordinate Cu(II)...Br bonds of ∼3.0Å link the cations and anions.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Springer
    Theoretical chemistry accounts 42 (1976), S. 237-246 
    ISSN: 1432-2234
    Schlagwort(e): Trichloride ion, energy surface of ∼
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract A partial energy surface for the trichloride ion has been calculated via anab initio SCF molecular orbital method. The significant feature of the surface is the existence of a single minimum, indicating the isolated Cl 3 − ion exists in a symmetrical (D∞ h ) configuration. The calculated Cl-Cl bond length is 0.26 Å longer than the Cl-Cl bond length calculated for the Cl2 molecule. The calculated change distribution is in excellent agreement with that deduced from NQR data. Standard CNDO calculations gave a very poor description of the bonding in the trichloride ion. However, by reparameterizing β to give the correct bond distance for the Cl2 molecule and excludingd orbitals, excellent agreement between the CNDO andab initio results was obtained.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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