. Author manuscript; available in PMC: 2010 Jun 10.

Published in final edited form as: J Am Chem Soc. 2009 Jun 10;131(22):7869–7878. doi: 10.1021/ja901868q

Table 8.

DFT optimized geometries and energies (PCM, ε = 4.0) for compound II

		Geometry	(distance in Å, angles in °)			Mulliken Spin			ΔE_syn-anti (Kcal/mol)	ΔE_{CompII-Fe(III)}
		Fe-S/L	Fe-O	Fe-N	H-O-S-C	Fe	S/L	O
A-OH	Syn	2.32	1.81	2.01	1.8	2.02	0.03	0.22	+1.5	30.4
	Anti	2.28	1.80	2.01	91.9	1.78	0.23	0.23
B-OH	Syn	2.34	1.80	2.01	4.7	1.93	0.02	0.24	+0.8	30.5
	Anti	2.31	1.79	2.02	90.7	1.77	0.17	0.25
F⁻		1.74	1.77	2.02		1.82	0.12	0.17		29.8
Imidazole		2.07	1.78	2.02		0.86	−0.03	0.17		35.9