. Author manuscript; available in PMC: 2017 Oct 5.

Published in final edited form as: J Am Chem Soc. 2016 Sep 22;138(39):12791–12802. doi: 10.1021/jacs.6b03346

Table 1.

Select Bond Distances (Å), Mössbauer Parameters (mm/s), and Spin State Assignments for Nonheme Fe^IV(O) Complexes Characterized by XRD

Fe^IV(O)	δ, ΔE_Q	Fe–N distances		Fe–O distance	spin state
Fe^IV(O)	δ, ΔE_Q	avg Fe–N_eq	Fe–N_ax	Fe–O distance	spin state
[Fe^IV(O)(N4Py)]²⁺	−0.04, 0.93	1.957	2.033(8)	1.639(5)	1 (ref 40)
[Fe^IV(O)(TMC-py)]²⁺	0.18, 1.08	2.083	2.118(3)	1.667(3)	1 (ref 44)
[Fe^IV(O)(TMC)(CH₃CN)]²⁺	0.17, 1.24	2.091	2.058(3)	1.646(3)	1 (ref 43)
[Fe^IV(O)(d₃₆-TMG₃tren)]²⁺	0.09, −0.29	2.005	2.112(3)	1.661(2)	2 (ref 39)
[Fe^IV(O_syn)(TMC)(OTf)]⁺	0.16, 1.55	2.068		1.625(4)	1 (ref 45)
[Fe^IV(O)H₃buea]⁻	0.02, 0.43	1.983	2.064(1)	1.680(1)	2 (ref 41)
[(L^NHC)Fe^IV(O)(MeCN)]²⁺	−0.13, 3.08			1.661 (3)	1 (ref 42)
[Fe^IV(O)(N4Py^2Ar₁)]²⁺	0.03, 0.54	2.004	2.051(2)	1.660(2)	? (this work)