The Novel Gallium Aminobisphenolate Initiator of the Ring-Opening Copolymerization of L-Lactide and ε-Caprolactone: A Computational Study.

Density functional theory (DFT) simulations of ring-opening copolymerization of ε-caprolactone (CL) and L-lactide (LA) in presence of novel gallium complex on aminobis (phenolate) ligand are conducted. The initial steps of polymerization of CL and LA as well as the first steps of propagation which led to LGa-LA-LA-OMe, LGa-LA-CL-OMe, LGa-CL-LA-OMe, or LGa-CL-CL-OMe derivatives have been analyzed in detail. According to these data, the studied catalyst is a rare example of a catalyst in which, during copolymerization, the polymerization of CL should proceed faster than LA. Thus, we predict the formation of a mainly block copolymer poly(CL-block-LA) using this catalyst.