Theoretical Possibility of the Variety of Ground-State Spin Arrangements Created by the Spin Hole and Spin Cap in π-Conjugated System

Ikuya Hagiri, Norihiko Takahashi, Kyozaburo Takeda

    Research output: Contribution to journalArticle

    14 Citations (Scopus)

    Abstract

    We have theoretically studied the stable spin state of selected heteroatom- substituted π-conjugated systems. We employed several treatments of Hückel approaches, ab initio calculations, and a Neel state (Heisenberg-Ising) model consideration. All of them elucidate the fact that the different heteroatom arrangements in the π system cause the different spin-stable states of the singlet and the triplet. The possibility of the singlet-triplet instable state is further predicted. These treatments also reveal that the π-electron deficiency due to the replaced group III atom functions as a spin hole and that the excess π electron due to the replaced group V atom functions as a spin cap. We theoretically demonstrate these features via quinodimethane isomers in which two carbon atoms are replaced by heteroatoms, boron and nitrogen.

    Original languageEnglish
    Pages (from-to)2290-2304
    Number of pages15
    JournalJournal of Physical Chemistry A
    Volume108
    Issue number12
    DOIs
    Publication statusPublished - 2004 Mar 25

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    caps
    Ground state
    Atoms
    ground state
    Ising model
    Boron
    Electrons
    atoms
    Isomers
    Nitrogen
    Carbon
    atomic energy levels
    boron
    electrons
    isomers
    nitrogen
    causes
    carbon

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

    Cite this

    Theoretical Possibility of the Variety of Ground-State Spin Arrangements Created by the Spin Hole and Spin Cap in π-Conjugated System. / Hagiri, Ikuya; Takahashi, Norihiko; Takeda, Kyozaburo.

    In: Journal of Physical Chemistry A, Vol. 108, No. 12, 25.03.2004, p. 2290-2304.

    Research output: Contribution to journalArticle

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