Electron diffraction study and CNDO/2 calculations on the complex of aluminium trichloride with ammonia, Cl3Al.NH3

Magdolna Hargittai, István Hargittai, Victor P. Spiridonov, Michel Pelissier, Jean François Labarre

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The molecular geometry of the complex of aluminium trichloride with ammonia, Cl3Al.NH3, has been studied by electron diffraction. The most important internuclear distances in terms of ra parameters are as follows: r(Al-Cl) = 2.100±0.005 Å, r(Al-N) = 1.996±0.019 Å, r(Cl·Cl) = 3.569±0.011 Å and r(Cl·N) = 3.165±0.012 Å. The Cl-Al-Cl bond angle in terms of an approximate ra structure is 116.9°. The assumptions of a staggered model in the structure analysis was justified by CNDO/2 calculations. The experimental data indicate strong linkage between the donor and acceptor parts. The flat pyramidal average configuration of the AlCl3 part of the complex suggests planar equilibrium structure for free AlCl3. Variations in the bond configurations of the donor and acceptor parts, as compared with those of the respective free molecules, are discussed.

Original languageEnglish
Pages (from-to)27-39
Number of pages13
JournalJournal of Molecular Structure
Issue number1
Publication statusPublished - Jan 1975


ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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