Ring-opening polymerization of glycolide and rac-lactide, catalyzed by aryloxy magnesium complexes: DFT study of reaction profile and stereocontrol mechanism

DFT modeling shows that the most likely route of rac-lactide ring-opening polymerization, catalyzed by mono-aryloxy magnesium complexes, includes the formation of lower energy polymer-Mg chelates, which makes the formation of heterotactic polylactide preferable.