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  • Trichloride ion, energy surface of ∼  (1)
  • ethanol  (1)
  • 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.
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Journal of chemical crystallography 25 (1995), S. 315-319 
    ISSN: 1572-8854
    Keywords: Hemiethanolate ; ethanol ; copper(II) chloride
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of CuCl2L·1/2 C2H5OH has been redetermined, where L=4-aminobenzophenone. C14H14Cl2CuNO1.5,M r=354.5, monoclinic, P21/c,a=8.206(1),b=6.196(2),c=29.917 (7) Å, β=92.91°,V=1521.8(6) Å3,Z=4,D x=1.55 g cm−3, λ(MoKα)=0.71069Å, μ=17.9 cm−1,F(000)=720,T=295K. The 1984 unique reflections (20〈45°), of which 1635 had |Fo|≥3σ (Fo), refined to a finalR of 0.042 andwR=0.049 for the 3σ data set. The structure is disordered at room temperature with the ethanol molecules, present at half-occupancy, coordinating to only one half of the Cu(II) ions. The structure is comprised of two types of chains which run parallel tob. One type of chain consists of stacks of CuCl2L(C2H5OH) monomer units, which yield a 4+2 coordination geometry for each Cu atom in the chains. The second type of chains has stacks of binuclear Cu2Cl4N2 species with a 4+1 coordination exhibited by each Cu. The location and orientation of the L ligands appear to be identical in the two stacks. Intermolecular hydrogen bonding between L ligands in adjacent stacks leave space for only one ethanol molecule per two ligands.
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