LAUSR

Abstract The enantioselective allylation of simple aldimines has been studied making use of density functional theory calculations. The proposed reaction mechanism includes eight possible transition-state structures, four of them leading to the R and four to the S enantiomer, respectively. Despite the fact that this multiple transition-state problem depends on subtle effects, all density functionals and basis sets employed indicate that the R isomer is favourably formed in contradiction to earlier published experimental results. The discussion of the transition-state structures and the comparison with literature results give insight into the origin of the observed stereoselectivity. Graphic abstract