A single force-field has been developed for modeling bis(oxazoline) and pyridine-bis(oxazoline) copper(II)-complexes. Using this force field the role of ligand bite-angle on the enantioselectivity of Cu(II)-catalyzed Diels- Alder was confirmed and for the first time, a direct comparison of the role of C-4 oxazoline substituents was achieved.
All Science Journal Classification (ASJC) codes
- Drug Discovery
- Organic Chemistry