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- W2578550152 abstract "The molecular structures of the model systems of the polaron and the bipolaron in poly-para- phenylene (PPP) were calculated by an ab initio molec- ular orbital (MO) method with fairly sophisticated approximations. The calculated models are monocat- ions, dications, monoanions and dianions of biphenyl, para-terphenyl, para-quaterphenyl, para-quinquephenyl and para-hexaphenyl. The calculations show that the longer the PPP oligomer is, the stronger is the tendency to take on a non-planar twisting structure. This was accounted for by the combination of repulsions between proximate ortho-hydrogen atoms with resonance inter- actions between benzene p MOs. The magnitude of the resonance interactions was assessed by using the sym- metry of benzene p MOs as well as an analytical Huckel solution of the p MO for polyene. In addition, negatively charged polarons and bipolarons were found to have a stronger tendency to take on a planar structure than positively charged ones. This result was also explained by comparing the benzene p HOMO with the benzene p LUMO." @default.
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- W2578550152 date "1999-01-01" @default.
- W2578550152 modified "2023-09-24" @default.
- W2578550152 title "Regular article Molecular and electronic structures of bipolaron in poly-para-phenylene in terms of molecular orbital symmetry*" @default.
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- W2578550152 hasPublicationYear "1999" @default.
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