Crystal Structure of Hexaazaoctadecahydrocoronene Dication [HAOC]2+, a Singlet Benzene Dication |
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Authors: | Miller J S Dixon D A Calabrese J C |
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Abstract: | The structures of hexaazaoctadecahydrocoronene, HAOC](n) (n = O, + 2), have been determined by single-crystal x-ray diffraction. Although HAOC is aromatic, its dication has a localized structure that is based upon Jahn-Teller-distorted cyanine/p-phenylenediammonium fragments. The structure is consistent with the singlet ground state as determined by magnetic susceptibility and contrasts with the simplest Hückel expectation of a triplet ground state. |
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