Theoretical proposal of planar silicon oligomer and silicon benzene

Masae Takahashi, Yoshiyuki Kawazoe

    Research output: Contribution to journalArticlepeer-review

    10 Citations (Scopus)

    Abstract

    This paper proposes theoretically a new silicon π system where π electrons delocalize on sp2-hybridized silicon backbone similar to carbon π systems, based on a careful insight into the difference in character between the carbon 2p and silicon 3p orbitals. We found planar and acyclic silicon oligomers and D6h silicon benzene as equilibrium structures. The D6h silicon benzene shows a large negative value of nucleus-independent chemical shift, which indicates that it is an aromatic molecule.

    Original languageEnglish
    Pages (from-to)30-35
    Number of pages6
    JournalComputational Materials Science
    Volume36
    Issue number1-2
    DOIs
    Publication statusPublished - 2006 May

    Keywords

    • Ab initio MO calculations
    • Aromaticity
    • Conjugation
    • Polymers
    • Silicon

    ASJC Scopus subject areas

    • Computer Science(all)
    • Chemistry(all)
    • Materials Science(all)
    • Mechanics of Materials
    • Physics and Astronomy(all)
    • Computational Mathematics

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