The Role of External Alkoxysilane Donors on Stereoselectivity and Molecular Weight in MgCl2-Supported Ziegler–Natta Propylene Polymerization: A Density Functional Theory Study
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Abstract
The influence of the structure of external alkoxysilane donors on stereoslectivity and molecular weight distributions in MgCl2-supported Ziegler–Natta catalysis has been examined. We shall demonstrate how the size and the nature of the hydrocarbon attached to the central silicon atom play a role in regulating stereoselectivity and molecular weight. We will also consider the effect of the size of the alkoxy group in modulating stereoselectivity and molecular weight. We have developed a strategy in designing efficient catalysts based on steric and electronic considerations. We will examine the interactions involving the growing chain (represented by i-Bu), the olefin monomer (propylene) and the substituents (R1 and R2 in R1R2Si(OMe)2 or R1R2Si(OEt)2) on the alkoxysilane.
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