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

Published in final edited form as: Angew Chem Int Ed Engl. 2016 Oct 31;55(48):15058–15061. doi: 10.1002/anie.201608539

Table 1.

Binding Energies, Geometric Parameters, Charges, and Vibrational Frequencies of Fe^II/III(Por)(HNO)(L) ^[a]

	L	ΔG (kcal/mol)	R_FeN (Å)	R_NO (Å)	Q_NO (e)	ΔQ_L (e)	υ_NO (cm⁻¹)
Fe^II	5-MeIm	−28.44	1.805	1.246	−0.226	0.093	1398
	NH₂CH₃	−32.40	1.804	1.246	−0.232	0.095	1397
	CH₃O⁻	−21.20	1.852	1.268	−0.383	0.108	1302
	PhO⁻	−21.24	1.823	1.261	−0.333	0.075	1345
	CH₃S⁻	−23.84	1.862	1.264	−0.365	0.138	1311
Fe^III	5-MeIm	−17.71	1.848	1.228	−0.124	0.094	1452
	NH₂CH₃	−22.17	1.845	1.228	−0.121	0.103	1459
	CH₃O⁻	−11.57	1.893	1.238	−0.208	0.189	1419
	PhO⁻	−11.36	1.842	1.238	−0.191	0.241	1424
	CH₃S⁻	−14.86	1.904	1.235	−0.194	0.293	1424

^[a]

L = axial ligand.