A structure–activity relationship for the rate coefficient of H-migration in substituted alkoxy radicals

Literature Information

Publication Date 2010-08-23
DOI 10.1039/C0CP00387E
Impact Factor 3.676
Authors

L. Vereecken, J. Peeters


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Abstract

A framework is formulated for the development of a predictive structure–activity relationship for the temperature-dependent rate coefficients of H-migration in substituted alkoxy radicals. It is based on a multi-conformer transition state theory model, using quantum chemical characterizations of alkoxy radicals and their transition states for isomerisation. Using this framework, a SAR is then developed for the prediction of rate coefficients at 1 atm and T = 250–350 K, relative to a set of three reference reactions. The SAR covers 1,4-through 1,8-H-migration, as well as oxo- and hydroxy substitution in various positions relative to the radical oxygen and the migrating H.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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