Helical molecular orbitals around straight-chain polyyne oligomers as models for molecular devices

Akira Imamura, Yuriko Aoki

    研究成果: Contribution to journalArticle査読

    13 被引用数 (Scopus)

    抄録

    Polyyne oligomers (H2CnH2), with CH 2 group at each end of the oligomer, have been found to give helical molecular orbitals for the HOMO and LUMO and other molecular orbitals around the HOMO and LUMO when the two CH2 groups are tilted from their equilibrium positions. This can be explained by the changes in the symmetry of H2C2m+1H2 from D 2d to D2, the former having degenerate molecular orbitals but the latter having non-degenerate orbitals. These helical molecular orbitals have been pointed out as being a kind of molecular device through which electrons pass.

    本文言語英語
    ページ(範囲)136-140
    ページ数5
    ジャーナルChemical Physics Letters
    590
    DOI
    出版ステータス出版済み - 12 18 2013

    All Science Journal Classification (ASJC) codes

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

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