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First Principles Prediction of the Propagation Rate Coefficients of Acrylic and Vinyl Esters: Are We There Yet?

Lin, Ching-Yeh; Izgorodina, Ekaterina; Coote, Michelle

Description

High-level ab initio molecular orbital theory calculations have been used to calculate the rate coefficients and Arrhenius parameters for dimer models of the propagation steps for the free-radical homopolymerization of methyl acrylate and vinyl acetate at 298.15 K. Gas-phase Arrhenius parameters, as calculated under the hindered rotor model, showed large deviations from the corresponding solution-phase experimental data, because the stabilizing effect of hydrogen bonding in the transition...[Show more]

CollectionsANU Research Publications
Date published: 2010
Type: Journal article
URI: http://hdl.handle.net/1885/58162
Source: Macromolecules
DOI: 10.1021/ma902049g

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