Abstract
AbstractTo explore the structure of chiral ligands important in asymmetric catalysis, the density functional theory has been applied to study the ground‐state geometries and isomerization processes of 2‐amino‐2′‐hydroxy‐1,1′‐binaphthyl. The study shows that there are four isomers for 2‐amino‐2′‐hydroxy‐1,1′‐binaphthyl, each of which has R‐ and S‐ enantiomer. The isomerization between R‐conformations is easier than the racemization between R‐ and S‐ enantiomer. A parallel reaction mechanism via anti‐enantiomerization routes was proposed for the racemization of 2‐amino‐2′‐hydroxy‐1,1′‐binaphthyl, which provides a valuable reference for the design, synthesis, and resolution of chiral ligands.
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