Koop Lammertsma

Chiral-at-Metal Racemization of Tris-Chelated Octahedral Complexes: A DFT Case Study of Al(acnac)3.

Configurationally stable chiral M(α-chel)3 complexes (α-chel = asymmetric chelating ligand) play a central role in asymmetric catalysis, yet the fundamental processes governing their racemization remain poorly understood. Density functional theory calculations at the ωB97X-D/def2tzvpp and ωB97X-D/6-311++G(d,p) levels w...