POTENTIAL ENERGY SURFACE OF [Cu(H2O)6]2+ AND [Zn(H2O)6]2+ DERIVED FROM AB INITIO MO CALCULATIONS

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  • Mitsuru Sano
    Department of Chemistry, Faculty of Science, Nagoya University
  • Hideo Yamatera
    Department of Chemistry, Faculty of Science, Nagoya University

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公開日
1980-12
権利情報
  • https://academic.oup.com/pages/standard-publication-reuse-rights
DOI
  • 10.1246/cl.1980.1495
公開者
Oxford University Press (OUP)

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<jats:title>Abstract</jats:title> <jats:p>Ab initio molecular orbital calculations on [Cu(H2O)6]2+ and [Zn(H2O)6]2+ have been carried out to obtain the metal-oxygen bond lengths. The calculated results are in qualitative agreement with the expectation from the Jahn-Teller theorem; a distorted octahedron for Cu2+ and a regular octahedron for Zn2+. However, the preference for an elongated octahedron observed in the Cu2+ complex was not shown by the present calculation.</jats:p>

収録刊行物

  • Chemistry Letters

    Chemistry Letters 9 (12), 1495-1496, 1980-12

    Oxford University Press (OUP)

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