Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 9, Issue 7, Pages 2882-2886Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct4002637
Keywords
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Funding
- CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japanese Science and Technology Agency (JST)
- Japan Society for the Promotion of Science at Kyoto University [24245005]
- Grants-in-Aid for Scientific Research [23685004] Funding Source: KAKEN
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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
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