Abstract
The conformational behavior of bianthrone, its anion radical, cation radical, dianion and dication were examined by the closed-shell SCF, open-shell SCF and two-configuration SCF calculations with the MINDO/3 approximation. The initial step of the A form → B form transformation is the 70°–75° rotation about the central double bond. The transition-state structure of the E, Z isomerization of substituted bianthrone is not the 90°-twisted structure but the same as that for the A → B transformation. A drastic conformational change of bianthrone, caused by oxidation or reduction, was well understood from the calculated electronic and molecular structures and potential energy curves of the anions and cations.
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