Sampling of transition states for predicting diastereoselectivity using automated search method - Aqueous lanthanide-catalyzed Mukaiyama aldol reaction

Miho Hatanaka, Satoshi Maeda, Keiji Morokuma

研究成果: Article査読

34 被引用数 (Scopus)

抄録

To predict the stereoselectivity of large and flexible reaction systems, structural sampling of many transition states (TSs) is required. We used an automated search method, the artificial force induced reaction (AFIR) method, for TS sampling and found 91 syn- and 73 anti-TSs for the diastereoselective C-C bond formation step of the aqueous lanthanide-catalyzed Mukaiyama aldol reaction. Among them 11 syn- and six anti-TSs are found to contribute significantly to the diastereomeric ratio at room temperature.

本文言語English
ページ(範囲)2882-2886
ページ数5
ジャーナルJournal of chemical theory and computation
9
7
DOI
出版ステータスPublished - 2013 7 9
外部発表はい

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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