. Author manuscript; available in PMC: 2019 Dec 7.

Published in final edited form as: ACS Catal. 2018 Nov 1;8(12):11704–11715. doi: 10.1021/acscatal.8b03051

Table 1.

Electronic Parameters of Tm FDP_NO and Variants

FDP_NO	observed g	J (cm⁻¹)	D_Fe2+ (cm⁻¹)	(E/D)_Fe2+	g_Fe2+^a	D_FeNO (cm⁻¹)^b
WT	1.71, 2.38, 2.04	17(2)	−7.3	0.274	2.21, 2.15, 2.30	14
H90N	1.90, 2.28, 2.03	17	−5.9	0.210	2.10, 2.06, 2.17	14
H90D	1.89, 2.35, 2.06	17	−6.2	0.230	2.14, 2.09, 2.22	14
H90A	1.84, 2.45, 2.03	17	−7.1	0.215	2.18, 2.13, 2.27	14

g_x and g_y values from eq 2.

g_FeNO = 2.0, (E/D)_FeNO = 0. D_FeNO rotated relative to D_Fe2+ by (α, β, γ) = (56, 11, 81)° for all species.