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. Author manuscript; available in PMC: 2020 Mar 4.

Published in final edited form as: Inorg Chem. 2019 Feb 14;58(5):3535–3549. doi: 10.1021/acs.inorgchem.9b00133

Table 6.

Prediction of g Tensors and Anisotropic ¹⁴N HFC Tensors from Theory

	[(P₃^B)Fe(NNMe₂)]⁺		[(P₃^B)Fe(NNMe₂)]⁻
parameter	expt	CASSCF	expt	CASSCF
Δg₁^a	2.7	1.8	3.7	−1.5
Δg₂^a	87	113	39	35
Δg₃^a	190	246	66	54
t(¹⁴N_α) (MHz)	−2.5	−1.4	−11.1	−8.0
t(¹⁴N_β) (MHz)	−1.9	−0.6	−2.4	−1.8
δ_HFC(¹⁴N_α)	~1	0.5	0.7	0.6
δ_HFC(¹⁴N_β)	~0	0.6	~0	0.2

^a

Δg_i = (g_i − g_e) × 10³.