oa South African Journal of Chemistry - On the Relative Stability of Tetraoxo-bisanthrenes related to the Radical Anions of Hypericin
In recent experimental and theoretical studies of the photochemical proton transfer from hypericin, it was conjectured that the relative stability of the various hypericin radical anions parallels the relative stability of the corresponding tetraoxo derivatives of the parent hydrocarbon (bisanthrene). In order to test this hypothesis, we determined the energies and geometries of the respective tetraoxo-bisanthrenes by quantum-chemical methods and analyzed their dependence on molecular structure. The stability order of tetraoxo-bisanthrenes was indeed found to match that of the hypericin radical anions.
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