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Non-empirical calculations for the probable coordinative binding of electron donor molecules by [AlO4] tetrahedra

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Abstract

Interaction of H2O, NH3 and C5H5N molecules with the aluminium atom of [AlO4] tetrahedra has been calculated by the non-empirical SCF-MO LCAO method using an STO-3G basis set. The effect of Al−O bond lengths and O−Al−O angles on the calculated characteristics of chemisorbed complexes is discussed.

Abstract

Неэмпирическим методом ССП МО ЛКАО, в базисе TO-3C проведены расчеты взаимодействия молекул воды, аммиака и пиридина с атомом алюминия тетраэдра [AlO4]. Рассмотрены влияние длин связи Al−O и угла O−Al−O на расчетные характеристики хемосорбционных структур.

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Authors and Affiliations

  1. Institute of Physical-Organic Chemistry, 220603, Minsk, USSR

    V. M. Zelenkovskii, P. P. Mardilovich, G. N. Lysenko & A. I. Trokhimets

  2. Institute of Catalysis, 630090, Novosibirsk, USSR

    G. M. Zhidomirov

Authors
  1. V. M. Zelenkovskii
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  2. P. P. Mardilovich
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  3. G. N. Lysenko
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  4. A. I. Trokhimets
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  5. G. M. Zhidomirov
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Zelenkovskii, V.M., Mardilovich, P.P., Lysenko, G.N. et al. Non-empirical calculations for the probable coordinative binding of electron donor molecules by [AlO4] tetrahedra. React Kinet Catal Lett 34, 277–281 (1987). https://doi.org/10.1007/BF02068017

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  • DOI: https://doi.org/10.1007/BF02068017

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