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  • Trichloride ion, energy surface of ∼  (1)
  • antiferrodistortive  (1)
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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 42 (1976), S. 237-246 
    ISSN: 1432-2234
    Keywords: Trichloride ion, energy surface of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Journal of chemical crystallography 25 (1995), S. 537-542 
    ISSN: 1572-8854
    Keywords: Perovskite ; antiferrodistortive ; EPR
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound is a member of the (RNH3)2CuCl4 layer perovskite family, space group C2/c, witha=21.624(5),b=7.511(1),c=7.431(2)Å, β=89.56(2)° andV=1206.9(4)Å3 withZ=4. In the antiferrodistortive structure, the Cu(II) ion assumes an elongated octahedral coordination (unique Cu−Cl distances=2.274(2), 2.288(2), and 3.010(2)Å). The octahedra share corners with four neighbors to form a two-dimensional network. The −NH3 moieties hydrogen bond to the layers, so that the −C2H5OH moieties form sheathes about each metal halide layer. A twofold disorder of the −C2H5OH groups is observed. The EPR spectrum is investigated to help understand the magnetic properties of the systems. Theg-values are consistent with strong intralayer exchange coupling. The EPR linewidths show evidence of spin diffusion effects at liquid nitrogen temperature. However, at room temperature, the spin anisotropies lead to broadening of the EPR lines through a phonon modulation mechanism.
    Type of Medium: Electronic Resource
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