. Author manuscript; available in PMC: 2017 Nov 21.

Published in final edited form as: Inorg Chem. 2016 Nov 1;55(22):11839–11853. doi: 10.1021/acs.inorgchem.6b01931

Table 3.

Experimental and Computed EPR Parameters for Low-Spin {FeNO}⁷ Species

					¹⁴N A-values (MHz) ^a
Species	Method	g_x	g_y	g_z	A_x	A_y	A_z
1^NO-LS	exper	2.009	2.037	2.072	46	41	44
2^NO-LS	exper	2.007	2.035	2.070	45	37	36
^S^=1/2[2-NO]^6C	DFT/BP86	1.985	2.014	2.042	43	68	39
	DFT/TPSSh	1.986	2.004	2.022	31	81	36
^S^=1/2[2-NO]^5C	DFT/BP86	2.005	2.021	2.047	50	46	41
	DFT/TPSSh	2.007	2.031	2.054	53	34	28
[Fe(NO)(N3PyS)]⁺	exper ^b	1.962	2.007	2.047	40	59	40
6C complex	DFT/BP86	1.976	2.006	2.025	29	62	32
	DFT/TPSSh	1.975	2.001	2.019	19	82	23
Fe(OEP)(NO)	exper ^c	2.015	2.057	2.106	41	50	43
Fe(II)CDO-Cys/NO	exper ^d	1.979	2.028	2.071	<30	100	<30

In most cases, the orientations of the computed g- and A-tensors did not align. Thus, spectral simulations with the computed Euler angles were used to determine the A-value corresponding to each g-value.

Reference 34.

OEP = octaethylporphyrin(2−); references 97 and 99.

Reference 88.