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Science 27 May 1988:
Vol. 240. no. 4856, pp. 1185 - 1188
DOI: 10.1126/science.240.4856.1185
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Articles

Crystal Structure of Hexaazaoctadecahydrocoronene Dication [HAOC]2+, a Singlet Benzene Dication

JOEL S. MILLER 1, DAVID A. DIXON 1, and JOSEPH C. CALABRESE 1

1 Central Research and Development Department, Experimental Station E328, E. I. du Pont de Nemours & Company, Inc., Wilmington, DE 19898.

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.

Submitted on March 4, 1988
Accepted on April 1, 1988

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Science. ISSN 0036-8075 (print), 1095-9203 (online)