Kun Tang

DFT‐assisted rational design of salan ligands for highly enantioselective Zr–salan‐catalyzed hydroxylation of cyclic β‐keto esters

Abstract In this work, a structurally simple, inexpensive, and readily accessible Zr–salan catalytic system was designed and developed with the aid of density functional theory (DFT) calculations. Density functional theory studies revealed that stereocontrol arises primarily from the steric shielding and noncovalent in...