Nature of the change in the rotational barrier of the methyl group due to S0→S1 excitation

H. Nakai*, M. Kawai

*この研究の対応する著者

研究成果: Article査読

37 被引用数 (Scopus)

抄録

Internal rotation of the methyl group in o- and m-fluorotoluenes has been investigated by the ab initio molecular orbital method. The calculated rotational barriers in the S0 and S1 states are in reasonable agreement with experimental values. Steric and electrostatic effects are not important for the changes in the rotational barriers. An electronic effect is found to be the most significant. Especially, the rotational barriers in the S1 states are determined by the stability of the LUMOs, which involves a new type of hyperconjugation between the ortho-carbon and the hydrogens of the methyl group.

本文言語English
ページ(範囲)272-276
ページ数5
ジャーナルChemical Physics Letters
307
3-4
DOI
出版ステータスPublished - 1999 7 2

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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