Sampling of Transition States for Predicting Diastereoselectivity Using Automated Search MethodAqueous Lanthanide-Catalyzed Mukaiyama Aldol Reaction

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 diastereoselect...

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Veröffentlicht in:	Journal of chemical theory and computation 2013-07, Vol.9 (7), p.2882-2886
Hauptverfasser:	Hatanaka, Miho, Maeda, Satoshi, Morokuma, Keiji
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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