Numerical simulation-guided development of dynamic kinetic resolution reactions

<jats:p> Dynamic kinetic resolution is attractive for efficiently converting racemic substrates into enantioenriched products; however, its development remains challenging because product <jats:italic toggle="yes">ee</jats:italic> depends on both catalyst stereoselectivity and reaction conditions, often giving rise to pseudo-selectivity that confounds stereoselectivity assessment and complicates condition optimization. Based on numerical simulations, we find that <jats:italic toggle="yes">ee</jats:italic> <jats:sub>init</jats:sub> (initial ee measured within a low-conversion window) is governed by catalyst stereoselectivity and is largely insensitive to reaction conditions, enabling more reliable characterization of intrinsic stereoselectivity. Furthermore, our simulations reveal that, once the catalyst is fixed, reaction outcome is governed by the balance between substrate racemization and catalysis, thereby providing a basis for condition optimization. </jats:p>