Skip to main content
. Author manuscript; available in PMC: 2017 Jun 5.
Published in final edited form as: Inorg Chem. 2016 Nov 15;55(23):12391–12399. doi: 10.1021/acs.inorgchem.6b02288

Table 1.

Calculated Geometric and Vibrational Parameters for 3 and Its S=1/2 FeIII-O2H Analogue.

Complex 3 S=1/2 FeIII-O2H
M-O (Å) 1.88 1.80
O-O (Å) 1.44 1.44
M-O-O (°) 117 117
M-Lequatorial, ave (Å) 2.03 2.05
ν(M-(O2H)) (cm−1) 555 621
ν(O-O) (cm−1) 928 888