Theoretical study of the electronic and molecular structures of BC polygonal membered rings

J. O. Takeuchi, Norihiko Takahashi, Itaru Kitaichi, Tomokazu Sato, Kyozaburo Takeda

    Research output: Contribution to journalArticle

    Abstract

    The ab initio molecular orbital calculations have been carried out to clarify the molecular planarity of the B and C polygonal membered ring (MR) clusters by varying their charged states as well as spin configurations. The highly anionization or higher spin states enhances the planarity of the BC skeleton because of an increase in the number of the occupied π bonding orbitals (BOs). Moreover, the BC polygonal networks composed of 6MR or 5-7MR units prefer to form the electron attracting stages.

    Original languageEnglish
    Pages (from-to)373-378
    Number of pages6
    JournalMolecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
    Volume340
    Publication statusPublished - 2000

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    Orbital calculations
    Molecular orbitals
    Molecular structure
    Electronic structure
    molecular structure
    electronic structure
    Electrons
    rings
    musculoskeletal system
    molecular orbitals
    orbitals
    configurations
    electrons

    ASJC Scopus subject areas

    • Condensed Matter Physics

    Cite this

    Theoretical study of the electronic and molecular structures of BC polygonal membered rings. / Takeuchi, J. O.; Takahashi, Norihiko; Kitaichi, Itaru; Sato, Tomokazu; Takeda, Kyozaburo.

    In: Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, Vol. 340, 2000, p. 373-378.

    Research output: Contribution to journalArticle

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