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

H. Nakai, M. Kawai

Research output: Contribution to journalArticle

46 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 8

ASJC Scopus subject areas

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

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