title: Enantioselective alkylation by binaphthyl chiral phase-transfer catalysts: a DFT-based conformational analysis.
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.
authors.affiliation: Institute for Materials Chemistry and Engineering and International Research Center for Molecular Systems, Kyushu University , Fukuoka 819-0395, Japan.
authors.forename: Takashi
authors.initials: T
authors.lastname: Kamachi
authors.forename: Kazunari
authors.initials: K
authors.lastname: Yoshizawa