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Late Transition Metals as Homo- and Co-Polymerization Catalysts

  • Artur Michalak
  • Tom ZieglerEmail author
Chapter
Part of the Topics in Organometallic Chemistry book series (TOPORGAN, volume 12)

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.

Density functional theory Olefin polymerization β-Hydride elimination Stochastic approach Branching 

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Authors and Affiliations

  1. 1.Department of ChemistryUniversity of CalgaryCalgaryCanada
  2. 2.Department of Theoretical ChemistryJagiellonian UniversityCracowPoland

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