. 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 3.

DFT calculated results for compound 0

		Geometry (distance in Å, angles in °)					Mulliken Spin			Covalency (%S_3p)			ΔE_syn-anti (Kcal/mol)
		Fe-S	Fe-O	O-O	Fe-N	O-O-S-C	Fe	S	OO	Π	Σ	total
A-OOH	Syn	2.37	1.85	1.45	2.03	0.3	1.00	0.07	0.11	10	33	43	−5.5
	Anti	2.47	1.84	1.45	2.03	79.5	1.02	0.00	0.13	0	29	29	−5.5
B-OOH	Syn	2.40	1.82	1.46	2.02	9.0	0.88	0.03	0.16	3	32	35	−2.5
	Anti	2.45	1.82	1.45	2.02	69.4	0.90	0.00	0.18	0	28	28	−2.5
C-OOH		2.39	1.83	1.45	2.03	47.8	0.95	0.05	0.11	5	32	37