Quantum chemical study on asymmetric allylation of benzaldehyde in the presence of chiral allylboronate / 浙江大学学报（英文版）（B辑：生物医学和生物技术）

ABSTRACT

The quantum chemical method is employed to study the modified asymmetric allylation of benzaldehyde controlled by diisopropyl D-(-)-tartrate auxiliary. All the structures are optimized completely at the B3LYP/6-31G(d,p) level. The (R)-secondary alcohol can be achieved mainly through a six-membered ring chair-like transition state structure. From the relative reaction rates theory the main product configuration predicted is in agreement with the experiment result.