Enantioselective Alkylation by Binaphthyl Chiral Phase-Transfer
Catalysts: A DFT-Based Conformational Analysis
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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
