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    • Graduate School - MU Theses and Dissertations (MU)
    • Theses and Dissertations (MU)
    • Theses (MU)
    • 2005 Theses (MU)
    • 2005 MU theses - Freely available online
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    Sixteen valence-electron species containing boron: structural diversity abounds

    Corum, Aaron K.
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    [PDF] research.pdf (2.089Mb)
    Date
    2005
    Format
    Thesis
    Metadata
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    Abstract
    [B, C, F, H₂] and [B, N, O, H₂] have been investigated via high level ab initio calculations. Both cyclic and acyclic connectivities have been examined for the singlet state. Chemical intuition suggests a ketene-like structure for each system, with the general form H₂XBY, where X = C or N and Y = F or O. The calculations yield a variety of possible structures for these species, including both cyclic and the expected acyclic, hydrogen-bonded and fluorine-bridged. Eight minima have been located for [B, C, F, H₂] at both calculational levels. Fifteen minima have been located for [B, N, O, H₂]. Barriers to the rearrangements between isomers in the [B, C, F, H₂] system have also been evaluated. AIM and NBO analyses have been carried out to gain an understanding of the bonding in the various isomeric forms of [B, C, F, H₂] and [B, N, O, H₂].
    URI
    http://hdl.handle.net/10355/4303
    Degree
    M.S.
    Thesis Department
    Chemistry (MU)
    Collections
    • 2005 MU theses - Freely available online
    • Chemistry electronic theses and dissertations (MU)

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