Theoretical Studies on the Polymerization and Copolymerization Processes Catalyzed by the Late-Transition Metal Complexes

摘要

In the present account we address two aspects of the polymerization processes catalyzed by the late-transition-metal complexes: (i) influence of the catalyst structure and the reaction conditions (temperature and olefin pressure) on the polyolefin microstructure; (ii) co-polymeriation of α-olefins with oxygen-containing monomers. Gradient corrected DFT has been used to determine the energetics and the activation barriers of the elementary reactions in these processes. A stochastic model has been developed and used to simulate the polymer growth under different T, p conditions.