Octaplane: A Saturated Hydrocarbon with a Remarkably Low Ionization Energy Leading to a Cation with a Planar Tetracoordinate Carbon Atom

Authors

  • Jennifer E. Lyons,

    1. Research School of Chemistry, Australian National university, Canberra, ACT 0200 (Australia), Telefax: Int. Code + (62)49-0750
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  • Danne R. Rasmussen,

    1. Research School of Chemistry, Australian National university, Canberra, ACT 0200 (Australia), Telefax: Int. Code + (62)49-0750
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  • Dr. Mark P. McGrath,

    1. Research School of Chemistry, Australian National university, Canberra, ACT 0200 (Australia), Telefax: Int. Code + (62)49-0750
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  • Dr Ross H. Nobes,

    1. Australian National University Supercomputer Facility, Australian National University (Austrilia)
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  • Prof. Leo Radom

    Corresponding author
    1. Research School of Chemistry, Australian National university, Canberra, ACT 0200 (Australia), Telefax: Int. Code + (62)49-0750
    • Research School of Chemistry, Australian National university, Canberra, ACT 0200 (Australia), Telefax: Int. Code + (62)49-0750
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  • The award of an Australian National University vacation scholarship to J. E. L. and a generous allocation of time on the Fujitsu VP2200 of the Australian National University supercomputer Facility are greatefully acknowledged.

Abstract

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A planar tetracoordinate carbon atom in a singly-charged saturated hydrocarbon is found for the first time. Ab initio calculations at the HF/6-31G* level predict a planar geometry for the central five-carbon moiety in the octaplane radical cation (1•+). The ionization energy of octaplane (5 eV) is found to be remarkably low for a saturated hydrocarbon; indeed, it is comparable to that of the alkali metals lithium and sodium.

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