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Enantioselective alkylation by binaphthyl chiral phase-transfer catalysts: a DFT-based conformational analysis
Takashi Kamachi1, Kazunari Yoshizawa
1Institute for Materials Chemistry and Engineering and International Research Center for Molecular Systems, Kyushu University , Fukuoka 819-0395, Japan.
Abstract:
A conformational search method based on the density functional theory (DFT) was successfully applied to explore a mechanism for the highly enantioselective alkylation by binaphthyl-modifed chiral phase-transfer catalysts. Key interactions that govern the enantioselectivity were analyzed. The computational results are encouraging for further application of the DFT-based conformational search toward the rational design of next-generation asymmetric phase transfer catalysts.
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