A model for the homogeneous isospecific Ziegler–Natta polymerization of olefins: Enantioselectivity in the deuteration and deuteriooligomerization of 1‐alkenes

The enantioselectivity found in homogeneous isospecific Ziegler–Natta catalysts for the insertion of 1‐alkenes in metal–deuterium or in metalisobutyl bonds is discussed from a theoretical point of view. Nonbonded energy calculations, based on a model of the catalytic site previously proposed by us, indicate that the strong enantioselectivity found in the insertion of 1‐alkenes in a metal–isobutyl bond is drastically reduced in the presence of a metal–deuterium bond. In particular, a weak enantioselectivity in favour of a monomer coordinated with the opposite chirality (lower for the case of 1‐butene, higher for the case of styrene) is shown to occur in the latter case.