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. Author manuscript; available in PMC: 2019 Apr 17.
Published in final edited form as: J Am Chem Soc. 2018 Nov 26;140(48):16495–16513. doi: 10.1021/jacs.8b06517

Figure 3.

Figure 3.

A) NRVS data for Int-2 with normal modes assigned by correlation to B. B) DFT calculated spectrum for the Int-2 structure that best fits the NRVS data: an end-on FeIII-hydroperoxy-semiquinone with the hydroperoxy moiety bent towards and hydrogen bonding with the semiquinone oxygen with more O− character and a shorter Fe-O bond (O(C1)). Modes are labeled as in D. C) Final DFT structure of Int-2. Oxygens are shown in red, nitrogens in blue, iron in orange, hydrogens in white, protein carbons in green, and substrate carbons in purple. C1 and C2 are labeled, and important structural parameters are given below the structure. D) Schematic depictions of the normal modes (with labels) that appear in the NRVS data and calculated spectrum.