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Quantum-chemical cluster models for hypervalency coordination environments in aluminum oxides

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Abstract

The MINDO/3 semiempirical approximation in SCF MO LCAO has been used to examine whether a cluster scheme can be used to calculate the electronic structures for aluminum oxides. Conditions are defined under which the hypervalent environment of the aluminum atom is stable under geometry optimization. A univalent pseudoatom model is compared with an uncharged ionic one to estimate the geometrical optimization. A univalent pseudoatom model is compared with an uncharged ionic one to estimate the geometrical and energy characteristics for clusters representing three-coordinated, four-coordinated, and six-coordinated Al.

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Authors and Affiliations

  1. Dumanskii Institute of Colloid and Water Chemistry, Ukrainian Academy of Sciences, Kiev

    N. N. Il'chenko, A. G. Grebenyuk, L. G. Gorb, V. V. Goncharuk & G. M. Zhidorairov

  2. Catalysis Institute, Siberian Branch, USSR Academy of Sciences, Novosibirsk

    N. N. Il'chenko, A. G. Grebenyuk, L. G. Gorb, V. V. Goncharuk & G. M. Zhidorairov

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  1. N. N. Il'chenko
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  2. A. G. Grebenyuk
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  3. L. G. Gorb
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  4. V. V. Goncharuk
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  5. G. M. Zhidorairov
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 25, No. 5, pp. 581–586, September–October, 1989.

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Il'chenko, N.N., Grebenyuk, A.G., Gorb, L.G. et al. Quantum-chemical cluster models for hypervalency coordination environments in aluminum oxides. Theor Exp Chem 25, 534–538 (1990). https://doi.org/10.1007/BF00529970

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  • DOI: https://doi.org/10.1007/BF00529970

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