Boranes are not highly symmetrical

Brian J. Salter-Duke

    Research output: Contribution to journalComment/debate

    Abstract

    The highly symmetric structures proposed by Elk for the boranes tetraborane(10), pentaborane(9), pentaborane(11), hexaborane(10), octaborane(12) and nanaborane(15) are investigated using ab initio quantum chemical methods with a view to determining whether any of them are isomer structures higher in energy than the known structures. The structures proposed by Elk are not supported by the generally accepted bonding ideas for boranes and thus it is not surprising that in no case were local minima found for these structures. Some structures dissociate and some give stationary states, with a large number of imaginary frequencies, very much higher in energy than the known structures. Boranes do not form highly symmetric structures. However, the structure proposed by Elk for tetraborane(10) is a local minima on the potential energy surface of the dication and it may be the lowest energy isomer. One other structure for this dication had been characterised but it lies higher in energy than the Elk structure. (C) 2004 Elsevier B.V. All rights reserved.
    Original languageEnglish
    Pages (from-to)147-150
    Number of pages4
    JournalJournal of Molecular Structure: theochem
    Volume668
    Issue number2-3
    DOIs
    Publication statusPublished - 2004

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