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Linear Free-Energy Relationships for the Alkyl Radical Affinities of Nitroxides: A Theoretical Study

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

Description

High-level ab initio calculations have been used to construct linear free-energy relationships describing the kinetics and thermodynamics of the combination and dissociation reactions between alkyl radicals and nitroxides in terms of easily accessible parameters that quantify the electronic, steric and radical stabilization characteristics of the coreactants. For the gas-phase equilibrium constant (Keq = kc/kd) of the combination reaction at 298 K, the following equation was obtained: log (K...[Show more]

CollectionsANU Research Publications
Date published: 2010
Type: Journal article
URI: http://hdl.handle.net/1885/59525
Source: Macromolecules
DOI: 10.1021/ma100287w

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