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Hydrogen-atom abstraction from a model amino acid: dependence on the attacking radical

Amos, Ruth; Chan, Bun; Easton, Christopher J.; Radom, Leo


We have used computational chemistry to examine the reactivity of a model amino acid toward hydrogen abstraction by HO•, HOO•, and Br•. The trends in the calculated condensed-phase (acetic acid) free energy barriers are in accord with experimental relative reactivities. Our calculations suggest that HO• is likely to be the abstracting species for reactions with hydrogen peroxide. For HO• abstractions, the barriers decrease as the site of reaction becomes more remote from the...[Show more]

CollectionsANU Research Publications
Date published: 2014-07-29
Type: Journal article
Source: The Journal of Physical Chemistry B
DOI: 10.1021/jp505217q


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