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.
|Title of host publication||ACS Symposium Series|
|Subtitle of host publication||Controlled Radical Polymerization: Mechanisms|
|Place of Publication||Washington DC|
|Publisher||American Chemical Society (ACS)|
|Number of pages||22|
|Publication status||Published - 1 Jan 2015|