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