. Author manuscript; available in PMC: 2013 Mar 5.

Published in final edited form as: Inorg Chem. 2012 Feb 23;51(5):2917–2929. doi: 10.1021/ic2021726

Table 4.

Fine structure and hyperfine structure parameters for Fe^III and Fe^II sites of 1^a and the mixed-valent form of the methane monooxygenase hydroxylase component.

		D (cm⁻¹)	E/D	g_x	g_y	g_z	a_x (T)	a_y (T)	a_z (T)	ref
Complex 1	Fe^III/Fe_A	−0.27^b	2.25^b	2	2	2	−21.6	−21.6	−21.6	^*
Complex 1	Fe^II/Fe_B	2.5	−0.11	2.15	2.09	2.00	−17.5	−23.5	−17.0	^*
Methane monooxygenase hydroxylase component ^d	Fe^III	0^c	0^c	2^c	2^c	2^c	−21.6	−22.1	−20.8	⁶³
Methane monooxygenase hydroxylase component ^d	Fe^II	3.8	0.02	2.14	2.10	2.04	−17.3	−20.0	−10.9	⁶³

Parameters for complex 1 were based on simulations with eq 1, using J = 22.5 cm⁻¹. It is assumed that all tensors are collinear, g^A = 2.00, and a^A is isotropic.

In standard orientation D (along y) = 1.05 cm⁻¹ and E/D = 0.16.

assumed.

We have changed the order of g_i and a_i values and units of a_i values from what were reported in ref ⁶³ for the purpose of comparison.

this work.