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Lookup NU author(s): Professor Bernard Golding
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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 with 18O-labeling experiments and thus overcomes important shortcomings in previously proposed mechanisms.
Author(s): Smith DM, Golding BT, Radom L
Publication type: Article
Publication status: Published
Journal: Journal of the American Chemical Society
Print publication date: 23/06/1999
ISSN (print): 0002-7863
ISSN (electronic): 1520-5126
Publisher: American Chemical Society
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