Late Transition Metals as Homo- and Co-Polymerization Catalysts

Abstract

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-polymerization of αins 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.