π*-σ* hyperconjugation mechanism on the rotational barrier of the methyl group (I): Substituted toluenes in the ground, excited, and anionic states

Hiromi Nakai, M. Kawai

    Research output: Contribution to journalArticle

    44 Citations (Scopus)

    Abstract

    In the ground, excited and anionic states, the internal rotations of the methyl group in substituted toluenes such as fluorotoluene, toluidine, cresol and tolunitrile are theoretically investigated. The rotational barriers in the second excited state and second anionic states were analyzed. Orbital pictures are given for the barrier variations by excitation and electron attachment. A conjugation mechanism is introduced to interpret barrier variations.

    Original languageEnglish
    Pages (from-to)2168-2174
    Number of pages7
    JournalJournal of Chemical Physics
    Volume113
    Issue number6
    DOIs
    Publication statusPublished - 2000 Aug

    Fingerprint

    cresol
    Toluidines
    Toluene
    Excited states
    toluene
    ground state
    Electrons
    excitation
    cresols
    electron attachment
    conjugation
    attachment
    orbitals

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

    Cite this

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    abstract = "In the ground, excited and anionic states, the internal rotations of the methyl group in substituted toluenes such as fluorotoluene, toluidine, cresol and tolunitrile are theoretically investigated. The rotational barriers in the second excited state and second anionic states were analyzed. Orbital pictures are given for the barrier variations by excitation and electron attachment. A conjugation mechanism is introduced to interpret barrier variations.",
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