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On the Stability of Trioxo(η5 -Cyclopentadienyl) Compounds of Manganese, Technetium, and Rhenium : An ab initio SCF Study

Authors

  • Dipl.-Chem. Thomas Szyperski,

    Corresponding author
    1. Institut für Molekularbuiologie und Biophysik der Eidgenössischen Technischen Hochschule, ETH-Hönggerberg, CH-8093 Zürich (Switzerland)
    • Institut für Molekularbuiologie und Biophysik, der Eidgenössischen Technischen Hochschule, ETH-Hönggerberg, CH-8093 Zürich (Switzerland)
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  • Dr. Peter Schwerdtfeger

    Corresponding author
    1. Department of Chemistry and the Center of Information Science, University of Auckland, Private Bag, Auckland (New Zealand)
    • Department of Chemistry and the Center of Information Science. University of Auckland, Private Bag, Auckland (New Zealand)
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  • This work was supported by the Alexander-von-Humboldt-Stiftung and the Studienstiftung des Deutschen Volkes. We thank Prof. Manfred L. Ziegler (Heidelberg) for communicating his results converting the trioxo technetium species, Prof. W. A. Herrmann (München), who gave the inspiration of perform this work, and Michael Dolg (Stuttgart) for providing the pseudopotential parameters.

Abstract

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An isolobal analogy exists between the radicals TcO3, ReO3, and CH3, but not between MnO3 and CH3, according to ab initio SCF calculations. Consequently, compounds containing RTcO3 and RReO3 groups (where R is an organic or inorganic residue) should be stable. These results confirm calculations based on CpMO3 (1), which predict positive force constants for M [DOUBLE BOND] Tc or Re, but repulsion in the case M = Mn.

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