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'Liquid structure' in keywords Facet   Publication Year 1999  [X]
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1999[X]
1Author    G. Abed, SalimM. KhalilRequires cookie*
 Title    Amel  
 Abstract    MINDO-forces calculations have been performed on the uncatalysed and acid-catalysed Friedel-Crafts reaction between CH 3 F and CH 4 . It has been found that the catalysed reaction is exothermic, spontaneous and has a smaller potential-energy barrier than the uncatalysed reaction. The mechanisms for uncatalysed and catalysed reactions are discussed. 
  Reference    Z. Naturforsch. 54a, 251—255 (1999); received December 22 1998 
  Published    1999 
  Keywords    Melting, Liquid Structure, Molecular Liquids 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0251.pdf 
 Identifier    ZNA-1999-54a-0251 
 Volume    54 
2Author    Z. Akdeniz, M. P. TosiRequires cookie*
 Title    A Refined Ionic Model for Clusters Relevant to Molten Chloroaluminates  
 Abstract    A model of ionic interactions in neutral and ionized aluminium trichloride clusters, which accounts for ionic deformability through (i) effective valences and (ii) electrostatic and overlap polarizabilities, is evaluated for applications to classical simulation studies of the pure melt and of molten alkali chloroaluminates. The disposable parameters in the model are determined from the measured values of the bond length in the (A1C1 4)~ molecular ion and of an Al-Cl bond length and a vibrational frequency in the A1 2 C1 6 molecular dimer. The model is tested against the remaining available data from experiment and from quantum chemical calculations on molecular bond lengths, bond angles and vibrational frequencies for A1 2 C1 6 , (A1C1 4)~ and (A1 2 C1 7)~ clusters. Structural and dynamical properties are also evaluated for the (A1 2 C1 5) + , A1C1 3 and (A1C1 2) + clusters. The results for the energetics of dissociation, ion transfer and isomer excitation reactions are compared with as yet unpublished data obtained by P. Ballone in first-principles calculations by a density functional method. The overall quality of the tests supports the approximate validity and transferability of the model. 
  Reference    Z. Naturforsch. 54a, 180—186 (1999); received February 17 1999 
  Published    1999 
  Keywords    Ionic Clusters, Liquid Structure, Molten Salts 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0180.pdf 
 Identifier    ZNA-1999-54a-0180 
 Volume    54