Absolute configuration determination of donor-acceptor [2.2]paracyclophanes by comparison of theoretical and experimental vibrational circular dichroism spectra

Takahiro Furo, Tadashi Mori, Yumi Origane, Takehiko Wada, Hiroshi Izumi, Yoshihisa Inoue

研究成果: Article査読

15 被引用数 (Scopus)

抄録

Vibrational circular dichroism (VCD) spectra were obtained for the assignments of the absolute configurations of diastereomeric 4,7-bis(methoxycarbonyl)-12,15-dimethoxy-[2.2]paracyclophanes (1 and 2), and density functional theory CDFT) calculations were performed at the B3LYP/6-31G(d) level for all possible conformations of both 1 and 2 to give the theoretical VCD spectra. Comparisons of the experimental and theoretical VCD spectra obtained unambiguously established the absolute configurations of the dextrorotatory (+)-enantiomers as (4SP;12SP)-1 and (4Sp;12Rp)-2, respectively.

本文言語English
ページ(範囲)205-211
ページ数7
ジャーナルChirality
18
3
DOI
出版ステータスPublished - 2006 3 10
外部発表はい

ASJC Scopus subject areas

  • 分析化学
  • 触媒
  • 薬理学
  • 創薬
  • 分光学
  • 有機化学

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