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 |
| 巻 | 9 |
| 号 | 7 |
| DOI | |
| 出版ステータス | Published - 2013 7月 9 |
| 外部発表 | はい |
ASJC Scopus subject areas
- コンピュータ サイエンスの応用
- 物理化学および理論化学