Abstract
Electronic structure of polyazulene (PAz) has been studied based on its optimized structure of the neutral state using the one-dimensional tight-binding SCF-CO (self consistent field-crystal orbital) method. The oxidized states of polaron and bipolaron natures were also examined. It is found that the positive net charges of the oxidized states are mainly localized in the seven-membered ring and that in the polaron state the charge and the spin parts are separated in an azulene ring. It has been conjectured that confinement of the π hole in the seven-membered ring inherent in PAz is unfavourable for the intrachain electrical conduction.
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Tanaka, K., Toriumi, M., Wang, S. et al. Electronic Structure of Polyazulene. Polym J 22, 1001–1006 (1990). https://doi.org/10.1295/polymj.22.1001
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DOI: https://doi.org/10.1295/polymj.22.1001
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