Density functional theory study of infrared-active vibrational modes in doped poly(p-phenylene)

K. Honda, Yukio Furukawa

    Research output: Contribution to journalArticle

    2 Citations (Scopus)


    The absorption spectra of a poly(p-phenylene) film doped with FeCl 3 in the range from visible to infrared have been measured. The observation of two intra-gap electronic absorptions indicates the formation of positive polarons upon FeCl3 doping. The observed doping-induced infrared spectrum is in good agreement with that calculated by the density functional theory method at the BLYP/6-31G* level for the radical cation of p-sexiphenyl. Although the infrared bands predicted by the effective conjugation coordinate theory have strong intensities, the infrared bands not predicted by this theory have considerable intensities.

    Original languageEnglish
    Pages (from-to)335-336
    Number of pages2
    JournalSynthetic Metals
    Publication statusPublished - 2003 Apr 4



    • Density functional calculations
    • Infrared and Raman spectroscopy
    • Other conjugated and/or conducting polymers
    • UV-Vis-NIR spectroscopy

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials
    • Materials Chemistry
    • Polymers and Plastics

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