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| - Density Functional Theory Study on the Raman Spectra of Negative Polarons and NegativeBipolarons in Na-Doped Poly(p-phenylene)
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| - Density functional theory with the 6-31G* basis set and the BYLP nonlocal exchange-correlation functionalhas been used for the normal coordinate calculations of the neutral, radical anion, and dianion species ofp-terphenyl to p-sexiphenyl. The bands attributed to negative polarons and negative bipolarons in the reportedRaman spectra of Na-doped poly(p-phenylene) have been successfully assigned on the basis of the presentcalculations. The calculated atomic displacements have indicated that the Raman bands not corresponding tothe zone-center modes of neutral poly(p-phenylene) are due to negative polarons and negative bipolarons.The Raman bands characteristic of negative polarons and negative bipolarons have been identified. Thefrequency of the inter-ring CC stretch is sensitive to the structural changes in going from benzenoid to quinoidstructure in negative polarons and negative bipolarons.
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