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Creators/Authors contains: "McCormack, Megan E"

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  1. ; ; ; ; ; (, Chemical Science)
    A unique trimeric radical cation with unequal charge distribution is obtained by chemical oxidation of triphenylene with GaCl3. XRD determined structure is combined with computational modeling showing stabilizing pancake bonding in the π-stacks. 
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  2. ; ; ; ; ; (, Crystal Growth & Design)
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  3. ; ; ; ; ; (, CrystEngComm)
    Unusual intermolecular π-stacking in a new charge transfer salt of pyrene (Py), (Py) 2 + (Ga 2 Cl 7 ) − , has been observed. The structure obtained by single crystal X-ray crystallography indicates π-stacks of pyrene which were analyzed using a combination of density functional theory and the analysis of the bond length alternation patterns in the pyrene molecules in different charge states. There are relatively few crystal structures of charge transfer salts of pyrene in the literature, and this structure shows a unique charge separation in which half of the pyrenes are nearly neutral while the other half carry approximately +1 charge in an alternating fashion along the 1D stacks balancing one electron charge transfer to each (Ga 2 Cl 7 ) − anion. The charge localization is attributed to the incomplete inter-pyrene overlap of the singly occupied molecular orbitals. 
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  4. ; ; ; ; (, Journal of the American Chemical Society)