. Author manuscript; available in PMC: 2014 Oct 23.

Published in final edited form as: J Am Chem Soc. 2013 Oct 15;135(42):10.1021/ja406635k. doi: 10.1021/ja406635k

Table 1.

Summary of the doublet fit and spin Hamiltonian parameters for biferrous MIOX and ACP Δ⁹D

			MIOX^*	ACP Δ⁹D^**
Doublet Fit Parameters		g_\ _es	16.0	16.0
		δ_es (cm⁻¹)	1.0	2.07
	M_s = ±4	A_tot	1.0	1.6
		B-term (%A_tot)	−2.3	−3
		Energy (cm⁻¹)	1.1	10.6

		B-term (arb)	1.31	0.08
	M_s = 0	Energy (cm⁻¹)	0	1.97

	B-term (arb)	1.06	0.02
Ms = 0	Energy (cm⁻¹)	0	0

Spin Hamiltonian Parameters		J (cm⁻¹)	−0.1	−1.0
		D₁ (cm⁻¹) (E/D)₁	−8 to −12 0.18	−5 to −15
		D₂ (cm⁻¹) (E/D)₂	−8 to −12 0.2	−5 to −15

This work

^**

ref 7