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

K. Honda, Yukio Furukawa

    研究成果: Article

    2 引用 (Scopus)

    抄録

    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.

    元の言語English
    ページ(範囲)335-336
    ページ数2
    ジャーナルSynthetic Metals
    135-136
    DOI
    出版物ステータスPublished - 2003 4 4

    Fingerprint

    Density functional theory
    vibration mode
    density functional theory
    Infrared radiation
    polarons
    conjugation
    infrared spectra
    Doping (additives)
    absorption spectra
    cations
    Polarons
    electronics
    Cations
    Absorption spectra
    Positive ions
    poly-para-phenylene

    ASJC Scopus subject areas

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

    これを引用

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    abstract = "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.",
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    T1 - Density functional theory study of infrared-active vibrational modes in doped poly(p-phenylene)

    AU - Honda, K.

    AU - Furukawa, Yukio

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    N2 - 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.

    AB - 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.

    KW - Density functional calculations

    KW - Infrared and Raman spectroscopy

    KW - Other conjugated and/or conducting polymers

    KW - UV-Vis-NIR spectroscopy

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