Effects of Ionization on Tacticity and Propagation Kinetics in Methacrylic Acid Polymerization

Benjamin Noble, Michelle Coote

    Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

    Abstract

    Theoretical calculations have been performed to model the propagation kinetics and ionization behavior of methacrylic acid (MAA) from first principles. The pKa values of various COOH groups of chemical species with direct relevance to MAA polymerization have also been calculated. At a given temperature, syndiotacticity increases with solvent polarity and ionization, and herein we show that accurate quantum chemistry can correctly account for these effects and explain their origin in terms of the changing structure of the charged propagating species
    Original languageEnglish
    Title of host publicationControlled Radical Polymerization: Mechanisms
    EditorsK Matyjaszewski, BS Sumerlin, NV Tsarevsky, J Chiefari
    Place of PublicationUnited States
    PublisherACS Publications
    Pages51-72
    Volume1
    Edition1
    ISBN (Print)9780841230484
    DOIs
    Publication statusPublished - 2015

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