Investigation of the dynamic behavior of bisumanenyl

Binod Babu Shrestha, Sangita Karanjit, Shuhei Higashibayashi, Toru Amaya, Toshikazu Hirao, Hidehiro Sakurai

研究成果: Article

5 引用 (Scopus)

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The behavior of bisumanenyl is dynamic as a result of inversion of each of its sumanene bowls and rotation between the two bowls. This behavior was fully elucidated by a combination of NMR experiments and density functional theory calculations. The MM (or PP) and MP diastereomers are in thermodynamic equilibrium at room temperature and the MM (PP) diastereomer is 1.4-1.9kcalmol-1 more stable than MP diastereomer. The calculated energy for inversion between the two forms of the bowl is 19.2kcalmol-1. The MM (PP) and MP diastereomers have two rotational stable conformers that rapidly interconvert as a result of the low rotational energy barriers, which were calculated to be 3.9 and 8.9kcalmol-1, respectively.

元の言語English
ページ(範囲)62-68
ページ数7
ジャーナルAsian Journal of Organic Chemistry
4
発行部数1
DOI
出版物ステータスPublished - 2015 1 1
外部発表Yes

ASJC Scopus subject areas

  • Organic Chemistry

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