2017 年 16 巻 5 号 p. 163-164
The mechanism of enantioselectivity of the asymmetric aldol reaction catalyzed by Zn (II) complex was discussed based on the transition states (TSs) of the stereo-determining C−C bond formation step. To gather the TSs of the stereo-determining step exhaustively, an automated reaction path search method, called the artificial force induced reaction (AFIR) method, was applied. Though the obtained TSs reproduced the stereoselective ratio, it was difficult to extract the key information for the enantioselectivity. To analyze such TS structures efficiently, the automated clustering of the TSs by using the K−Means++ method, which was one of the unsupervised learning methods, was helpful.
