Density functional theory study on the Raman spectra of negative polarons and negative bipolarons in Na-doped poly(p-phenylene)

Kotaro Honda, Yukio Furukawa, Kazuhiko Furuya, Hajime Torii, Mitsuo Tasumi

    研究成果: Article

    18 引用 (Scopus)

    抄録

    Density functional theory with the 6-31G* basis set and the BYLP nonlocal exchange-correlation functional has been used for the normal coordinate calculations of the neutral, radical anion, and dianion species of p-terphenyl to p-sexiphenyl. The bands attributed to negative polarons and negative bipolarons in the reported Raman spectra of Na-doped poly(p-phenylene) have been successfully assigned on the basis of the present calculations. The calculated atomic displacements have indicated that the Raman bands not corresponding to the 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. The frequency of the inter-ring CC stretch is sensitive to the structural changes in going from benzenoid to quinoid structure in negative polarons and negative bipolarons.

    元の言語English
    ページ(範囲)3587-3592
    ページ数6
    ジャーナルJournal of Physical Chemistry A
    106
    発行部数14
    DOI
    出版物ステータスPublished - 2002 4 11

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    Polarons
    polarons
    Density functional theory
    Raman scattering
    Raman spectra
    density functional theory
    terphenyls
    Anions
    anions
    poly-para-phenylene
    rings

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

    これを引用

    Density functional theory study on the Raman spectra of negative polarons and negative bipolarons in Na-doped poly(p-phenylene). / Honda, Kotaro; Furukawa, Yukio; Furuya, Kazuhiko; Torii, Hajime; Tasumi, Mitsuo.

    :: Journal of Physical Chemistry A, 巻 106, 番号 14, 11.04.2002, p. 3587-3592.

    研究成果: Article

    Honda, Kotaro ; Furukawa, Yukio ; Furuya, Kazuhiko ; Torii, Hajime ; Tasumi, Mitsuo. / Density functional theory study on the Raman spectra of negative polarons and negative bipolarons in Na-doped poly(p-phenylene). :: Journal of Physical Chemistry A. 2002 ; 巻 106, 番号 14. pp. 3587-3592.
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    abstract = "Density functional theory with the 6-31G* basis set and the BYLP nonlocal exchange-correlation functional has been used for the normal coordinate calculations of the neutral, radical anion, and dianion species of p-terphenyl to p-sexiphenyl. The bands attributed to negative polarons and negative bipolarons in the reported Raman spectra of Na-doped poly(p-phenylene) have been successfully assigned on the basis of the present calculations. The calculated atomic displacements have indicated that the Raman bands not corresponding to the 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. The frequency of the inter-ring CC stretch is sensitive to the structural changes in going from benzenoid to quinoid structure in negative polarons and negative bipolarons.",
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    AU - Honda, Kotaro

    AU - Furukawa, Yukio

    AU - Furuya, Kazuhiko

    AU - Torii, Hajime

    AU - Tasumi, Mitsuo

    PY - 2002/4/11

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    N2 - Density functional theory with the 6-31G* basis set and the BYLP nonlocal exchange-correlation functional has been used for the normal coordinate calculations of the neutral, radical anion, and dianion species of p-terphenyl to p-sexiphenyl. The bands attributed to negative polarons and negative bipolarons in the reported Raman spectra of Na-doped poly(p-phenylene) have been successfully assigned on the basis of the present calculations. The calculated atomic displacements have indicated that the Raman bands not corresponding to the 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. The frequency of the inter-ring CC stretch is sensitive to the structural changes in going from benzenoid to quinoid structure in negative polarons and negative bipolarons.

    AB - Density functional theory with the 6-31G* basis set and the BYLP nonlocal exchange-correlation functional has been used for the normal coordinate calculations of the neutral, radical anion, and dianion species of p-terphenyl to p-sexiphenyl. The bands attributed to negative polarons and negative bipolarons in the reported Raman spectra of Na-doped poly(p-phenylene) have been successfully assigned on the basis of the present calculations. The calculated atomic displacements have indicated that the Raman bands not corresponding to the 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. The frequency of the inter-ring CC stretch is sensitive to the structural changes in going from benzenoid to quinoid structure in negative polarons and negative bipolarons.

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