. Author manuscript; available in PMC: 2010 Jun 2.

Published in final edited form as: J Am Chem Soc. 2005 Aug 31;127(34):12046–12053. doi: 10.1021/ja0519031

Table 4.

DFT-calculated Fe(OEP)SMe energies, MULLIKEN population and HIRSCHFIELD charges. Energies obtained using PCM method and CH₂Cl₂ as a solvent are reported in parenthesis.

	Fe-S (Å)	Covalency		Charge			ΔE_f (kcal/mole) (solvent)
	Fe-S (Å)	π	σ	Fe	S	H₂O	ΔE_f (kcal/mole) (solvent)
Fe(OEP)SPh	2.30	24	18	0.34	−0.07	−0.10	−4.0 (1.0)
Fe(OEP)SPh + 2H₂O	2.33	12	18	0.36	−0.03	−0.10	−4.0 (1.0)
Fe(OEP)SMe	2.30	30	21	0.32	−0.06	−0.14	−5.1 (−1.5)
Fe(OEP)SMe + 2H₂O	2.32	19	21	0.34	−0.03	−0.14	−5.1 (−1.5)
Fe(OEP)SPh (red)	2.34	10		0.24	−0.16	−0.22	−12.2 (−7.2)
Fe(OEP)SPh+2H₂O (red)	2.39	4	7	0.26	−0.10	−0.22	−12.2 (−7.2)
Fe(OEP)SMe (red)	2.32	13	14	0.24	−0.17	−0.26	−15.6 (−7.5)
Fe(OEP)SMe + H₂O (red)	2.36	5	13	0.25	−0.09	−0.26	−15.6 (−7.5)