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.
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Michalak, A., Ziegler, T. Late Transition Metals as Homo- and Co-Polymerization Catalysts. In: Frenking, G. (eds) Theoretical Aspects of Transition Metal Catalysis. Topics in Organometallic Chemistry, vol 12. Springer, Berlin, Heidelberg. https://doi.org/10.1007/b104401
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DOI: https://doi.org/10.1007/b104401
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Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-23510-1
Online ISBN: 978-3-540-31444-8
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