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Pure Appl. Chem., 2005, Vol. 77, No. 9, pp. 1595-1605

Synthetic and computational modeling of the vanadium-dependent haloperoxidases

Joslyn Yudenfreund Kravitz and Vincent L. Pecoraro

Department of Chemistry, University of Michigan, Ann Arbor, MI 48109-1055, USA

Abstract: Vanadium-dependent haloperoxidases that catalyze the halogenation of organic substrates using hydrogen peroxide to oxidize halides are a rare class of enzymes which have an absolute requirement for vanadium. In this article, we describe studies using synthetic, small-molecule analogs of the vanadium(V) active site to functionally mimic the oxidation of bromide and thioethers. In addition, we describe computational studies using density functional theory that help describe the mechanism of catalysis.