Table 3.

Mössbauer and Spin-Hamiltonian Parameters for TMC and TBC Fe^IV=O (S = 1) Complexes

	[FeIV=O(TBC)]2+ (2)	[FeIV=O(TMC)]2+
D (cm−1)	29.5 ± 1.5	28
E/D	0a	0a
gx, gy, gz	2.3, 2.3, 2.0b	2.3, 2.3, 2.0b
Ax,y,z/gNβN, (T)	−18 ± 1, −18c, −2 ± 5	−25, −20, −5
δ (mm/s)	0.22 ± 0.01	0.17
ΔEQ (mm/s)	0.97 ± 0.01	1.24
η	0.36 ± 0.3	0.50

Mössbauer and spin-Hamiltonian parameters for 2 vs. [Fe^IV=O(TMC)(CH₃CN)]²⁺ (from literature).^17,18 Data collected on frozen CH₃CN solution at 4.2 K.

^aFixed.

^bCalculated from ligand-field treatment.⁷¹

^cA_x=A_y fixed. Data and fit are shown in SI Figure 3 and Figure 4 in text.