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Confirmed by X-ray Crystallography: The B⋅B One-Electron σ Bond

Authors

  • M. Sc. Alexander Hübner,

    1. Institut für Anorganische Chemie, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt (Main) (Germany)
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  • B. Sc. Andreas M. Diehl,

    1. Institut für Anorganische Chemie, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt (Main) (Germany)
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  • Dr. Martin Diefenbach,

    1. Institut für Anorganische Chemie, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt (Main) (Germany)
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  • Dr. Burkhard Endeward,

    1. Institut für Physikalische und Theoretische Chemie, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt (Main) (Germany)
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  • Dr. Michael Bolte,

    1. Institut für Anorganische Chemie, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt (Main) (Germany)
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  • Dr. Hans-Wolfram Lerner,

    1. Institut für Anorganische Chemie, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt (Main) (Germany)
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  • Prof. Dr. Max C. Holthausen,

    Corresponding author
    1. Institut für Anorganische Chemie, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt (Main) (Germany)
    • Institut für Anorganische Chemie, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt (Main) (Germany)===

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  • Prof. Dr. Matthias Wagner

    Corresponding author
    1. Institut für Anorganische Chemie, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt (Main) (Germany)
    • Institut für Anorganische Chemie, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt (Main) (Germany)===

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  • A.H. wishes to thank the Fonds der Chemischen Industrie for a Ph.D. grant. Quantum-chemical calculations have been performed at the Center for Scientific Computing (CSC) Frankfurt on the Fuchs and LOEWE-CSC high-performance computer clusters. This work was supported by the Beilstein-Institut, Frankfurt/Main (Germany), within the research collaboration NanoBiC.

Abstract

Is one electron sufficient to bring about significant σ bonding between two atoms? The chemist’s view on the chemical bond is usually tied to the concept of shared electron pairs, and not too much experimental evidence exists to challenge this firm belief. Whilst species with the unusual one-electron σ-bonding motif between homonuclear atoms have so far been identified mainly by spectroscopic evidence, we present herein the first crystallographic characterization, augmented by a detailed quantum-chemical validation, for a radical anion featuring a B⋅B one-electron-two-center σ bond.

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