Energy density analysis of internal methyl rotations in halogenated toluenes

Yoshiumi Kawamura, Hiromi Nakai

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    23 Citations (Scopus)

    Abstract

    We have recently proposed an energy density analysis (EDA) that partitions the total energy of a molecular system into atomic energy densities. In this study, the EDA was applied to internal methyl rotations of o- and m-halogenated toluenes. For toluene and m-halogenated toluenes, the energy density changes of the ortho-carbons are significant for the rotational barrier height. For o-fluorotoluene, the in-plane hydrogen of the methyl group and fluorine forms a hydrogen bond, decreasing the barrier height. It is shown that the EDA technique is a very useful and powerful tool for investigating chemical and physical phenomena.

    Original languageEnglish
    Pages (from-to)673-679
    Number of pages7
    JournalChemical Physics Letters
    Volume368
    Issue number5-6
    DOIs
    Publication statusPublished - 2003 Jan 24

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    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics

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