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

Akira Imamura, Yuriko Aoki

    Research output: Contribution to journalArticle

    8 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)136-140
    Number of pages5
    JournalChemical Physics Letters
    Volume590
    DOIs
    Publication statusPublished - Dec 18 2013

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    Molecular orbitals
    oligomers
    Oligomers
    molecular orbitals
    methylidyne
    orbitals
    Electrons
    symmetry
    electrons

    All Science Journal Classification (ASJC) codes

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

    Cite this

    Helical molecular orbitals around straight-chain polyyne oligomers as models for molecular devices. / Imamura, Akira; Aoki, Yuriko.

    In: Chemical Physics Letters, Vol. 590, 18.12.2013, p. 136-140.

    Research output: Contribution to journalArticle

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    AB - 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.

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