. Author manuscript; available in PMC: 2013 Jul 18.

Published in final edited form as: J Am Chem Soc. 2012 Jul 6;134(28):11791–11806. doi: 10.1021/ja3046298

Table 2.

Final EXAFS Fits for 1 and 2

[Fe^II(TBC)(CH₃CN)]²⁺ (1)

Fit 1-1	CN	R(Å)	(Å²)	Fit 1-2	CN	R(Å)	(Å²)
Fe-N	1	2.07	317	Fe-N	1	2.06	302
Fe-N	4	2.20	642	Fe-N	4	2.19	628
Fe-TBC	8	3.01	803	Fe-TBC	8	3.00	1242
TBC MS	24	3.33	375	CH₃CN MS	2	3.41	393

E₀ = −6.0		Error = 0.264		E₀ = −6.0		Error = 0.301
[Fe^IV=O(TBC)(CH₃CN)]²⁺ (2)

Fit 2-1	CN	R(Å)	(Å²)	Fit 2-2	CN	R(Å)	(Å²)

Fe=O	1	1.64	339	Fe=O	1	1.64	339
Fe-N	5	2.10	556	Fe-N	5	2.11	559
Fe-TBC	8	2.94	1147	Fe-TBC	8	2.99	1030
TBC MS	24	3.16	373	CH₃CN MS	2	3.20	483
Fe-TBC	6	3.56	1370	Fe-TBC	6	3.48	1752

E₀ = −5.3		Error = 0.252		E₀ = −4.9		Error = 0.265
[Fe^IV=O(TMC)(CH₃CN)]²⁺

Fit 3-1	CN	R(Å)	(Å²)	Fit 3-2	CN	R(Å)	(Å²)

Fe=O	1	1.63	445	Fe=O	1	1.63	441
Fe-N	5	2.09	522	Fe-N	5	2.09	524
Fe-TMC	8	2.95	935	Fe-TMC	8	3.00	1111
TMC MS	24	3.18	362	CH₃CN MS	2	3.22	304
Fe-TMC	6	3.55	1360	Fe-TMC	6	3.48	1021

E₀ = −4.2		Error = 0.249		E₀ = −3.8		Error = 0.254

All distances are in Å. σ² values are multiplied by 10⁵ for convenience. All paths are considered single scattering paths (SS) unless otherwise indicated as multiple scattering (MS). CN = coordination number. Error (F) is defined as F = [Σk⁶(χ_exp−χ_obs)²/Σk⁶(χ_exp)]^1/2