A One-Step Four-Bond-Breaking Reaction Catalyzed by an Electron

Authors

  • Dr. Daly Davis,

    1. Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg (Germany)
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  • Victor P. Vysotskiy,

    1. Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg (Germany)
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  • Dr. Y. Sajeev,

    Corresponding author
    1. Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg (Germany)
    • Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg (Germany)
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  • Prof. Dr. Lorenz S. Cederbaum

    Corresponding author
    1. Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg (Germany)
    • Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg (Germany)
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  • Generous financial support by the DFG is gratefully acknowledged.

Abstract

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Molecular demolition: Long-lived compound states involving a low-energy electron and a molecule generally involve the breaking of only one σ bond in the first elementary reaction step. Using high-level ab initio quantum-chemical methods, four-bond breaking in an elementary reaction step has been identified. Upon electron impact, a bicyclic molecule is shown to break four σ bonds in a concerted and essentially barrierless reaction step, producing three closed-shell neutral molecules.

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