. Author manuscript; available in PMC: 2012 May 18.

Published in final edited form as: J Am Chem Soc. 2011 Apr 25;133(19):7256–7259. doi: 10.1021/ja111742z

Table 1.

Vibrational frequencies of high-spin Fe^III–OOH species.

Complexes^a	ν(Fe–O), cm⁻¹ (Δ¹⁸O) [Δ²H]	ν(O–O), cm⁻¹ (Δ¹⁸O) [Δ²H]	ref
2	676 (−24) [−1]	870 (−50) [−1]	^b
[Fe(H₂bppa)(OOH)]²⁺	621 (−22)	830 (−17) [−4]	7a
E114A SOR	567 (−4)	838 (−23)	13
oxyhemerythrin	503 (−24) [−3]	844 (−48) [+4]	12
[Fe(cyclam-PrS)(OOH)]⁺	419 (−19)	891 (−35) [^c]	7b

H₂bppa = bis(6-pivalamido-2-pyridyl-methyl)(2-pyridylmethyl)amine; SOR = superoxide reductase; cyclam-PrS = 1-(3′-mercaptopropyl)-1,4,8,11-tetraazacyclotetradecane anion.

This work;

Fermi doublet observed to collapse in deuterated solvent but no isotopic shift reported.