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Abstract: (Chemical Abstract 2000, 132:199291)
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Calculations for compounds (1-6) of models
M2X2 ( M = Ag, Cu; X = Cl, Br, I )
were performed at HF, MP2 and DFT levels with different basis sets.
Geometry optimisations were then performed, and the results were compared
with a statistical summary of X-ray values. Using the same procedure,
calculations on the experimental related compounds
[Ag2Br2](PH3)3 and
[Cu2Cl2](PH3)2
(7-8)
were done and the theoretical structures were
compared with the experimental ones. Theoretical studies of the charge
density were also conducted in order to analyse the structure and the
possible bonding nature of the Metal-Metal and Metal-Ligand interaction.
No M···M interaction was found for the experimentally related compounds 7 and 8.
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