Energy density analysis of internal methyl rotations in halogenated toluenes

Yoshiumi Kawamura, Hiromi Nakai

研究成果: Article査読

23 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)673-679
ページ数7
ジャーナルChemical Physics Letters
368
5-6
DOI
出版ステータスPublished - 2003 1 24

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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