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. Author manuscript; available in PMC: 2022 Jan 19.
Published in final edited form as: Biochemistry. 2021 Jul 15;60(46):3497–3506. doi: 10.1021/acs.biochem.1c00370

Figure 9:

Figure 9:

Rebound halogenation vs hydroxylation. A. After HAA by SyrB2 the resultant FeIII-OH has the substrate radical oriented above the HO-FeIII-Cl plane. Energetics of rebound hydroxylation in red and rebound halogenation in green. B. FMOs for rebound, dπ* of HO-FeIII is 4.5 kcal/mol higher than dπ* of Cl-FeIII in energy. Adapted from [Srnec, M. et al. (2017) Frontier Molecular Orbital Contributions to Chlorination versus Hydroxylation Selectivity in the Non-Heme Iron Halogenase SyrB2. Journal of the American Chemical Society 139, 2396–2407.] Copyright [2017].