Non-empirical calculations for the probable coordinative binding of electron donor molecules by [AlO4] tetrahedra |
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| Authors: | V M Zelenkovskii P P Mardilovich G N Lysenko A I Trokhimets and G M Zhidomirov |
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| Institution: | (1) Institute of Physical-Organic Chemistry, 220603 Minsk, USSR;(2) Institute of Catalysis, 630090 Novosibirsk, USSR |
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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.
                    ,     TO-3C       ,  AlO4].  Al–O  O–Al–O   .
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