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

M. Hargittai, I. Hargittai, Victor P. Spiridonov, Michel Pelissier, Jean François Labarre

Research output: Contribution to journalArticle

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Abstract

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
Volume24
Issue number1
DOIs
Publication statusPublished - 1975

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Ammonia
Electron diffraction
ammonia
electron diffraction
chlorides
Electrons
aluminum
Aluminum
Molecules
Geometry
configurations
linkages
geometry
molecules
aluminum chloride

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Materials Science (miscellaneous)
  • Atomic and Molecular Physics, and Optics

Cite this

Electron diffraction study and CNDO/2 calculations on the complex of aluminium trichloride with ammonia, Cl3Al.NH3 . / Hargittai, M.; Hargittai, I.; Spiridonov, Victor P.; Pelissier, Michel; Labarre, Jean François.

In: Journal of Molecular Structure, Vol. 24, No. 1, 1975, p. 27-39.

Research output: Contribution to journalArticle

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abstract = "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 {\AA}, r(Al-N) = 1.996±0.019 {\AA}, r(Cl·Cl) = 3.569±0.011 {\AA} and r(Cl·N) = 3.165±0.012 {\AA}. 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.",
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AU - Labarre, Jean François

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N2 - 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.

AB - 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.

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