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Toward a consistent mechanism for diol dehydratase catalyzed reactions: an application of the partial-proton-transfer concept

Trebeck, Katherine; Golding, Bernard; Radom, Leo


Ab initio molecular orbital theory has been used to study the reactions catalyzed by the B12-dependent enzyme diol dehydratase. The calculations show that a pathway involving the 1,2-shift of a hydroxyl group is greatly facilitated by partial proton transfer to the migrating oxygen. These results suggest a conceptually simple mechanism for the rearrangement whose reaction rate is consistent with experiment. The inclusion of a gem-diol intermediate in the proposed pathway is in accordance...[Show more]

CollectionsANU Research Publications
Date published: 1999
Type: Journal article
Source: Journal of the American Chemical Society
DOI: 10.1021/ja990209g


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