Energy density analysis of internal methyl rotations in halogenated toluenes

Yoshiumi Kawamura, Hiromi Nakai

Research output: Contribution to journalArticle

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

ASJC Scopus subject areas

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

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