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Linear-free energy relationships for modeling structure-reactivity trends in controlled radical polymerization

Lin, Ching-Yeh; Marque, Sylvain; Matyjaszewski, Krzysztof; Coote, Michelle


A set of 303 R-X bond dissociation free energies (BDFEs) at 298.15 K in acetonitrile, along with corresponding values of polar, steric and radical stability or resonance descriptors for each R-group and X-group, has been calculated at the G3(MP2)-RAD level of theory in conjunction with CPCM solvation energies. The R-groups were chosen to cover the broad spectrum of steric, polar and radical stability properties of propagating polymeric radicals, while the X-groups included a variety of...[Show more]

CollectionsANU Research Publications
Date published: 2011
Type: Conference paper
Source: Conference Proceedings
DOI: 10.1021/ma2014996


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