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Molecular orbital calculations were performed on anthraquinone, the anthrahydroquinone radical anion, and dianion. The semi-empirical, self-consistent fields method of modified neglect of diatomic overlap (MNDO) was used to calculate energetic and electronic parameters for the anthraquinone species. The role of anthraquinone in the depolymerization of lignin is discussed in terms of the proposed adduct and single electron transfer (SET) mechanisms.
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