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Ab Initio Study of the Penultimate Effect for the ATRP Activation Step Using Propylene, Methyl Acrylate, and Methyl Methacrylate Monomers

Lin, Ching-Yeh; Coote, Michelle; Petit, Alban; Richard, Philippe; Poli, Rinaldo; Matyjaszewski, Krzysztof


High-level ab initio molecular orbital calculations are used to study the magnitude and origin of the penultimate unit effect in atom transfer radical polymerization (ATRP) of dimers involving the comonomers methyl acrylate (MA), methyl methacrylate (MMA), and propylene (P). The penultimate unit effects depend on the nature of the terminal unit and the halogen and can be significant, with the MMA unit in particular altering the equilibrium constant for the bond dissociation equilibrium by as...[Show more]

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
Source: Macromolecules
DOI: 10.1021/ma070911u


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