Fig. 5: Computational studies.
From: Atroposelective desymmetrization of 2-arylresorcinols via Tsuji-Trost allylation
a Computed barriers to rotation about the C–C bond. b ONIOM model for AllylPd(L4)(THF). c Optimized geometry of the AllylPd(L4)(THF) complex and steric map. d Transition state structures of the outer-sphere models and computed relative energy profiles. e A transition state structure of the inner-sphere model and computed relative energy profiles.
