Table 1.

Comparison of Calculated, Energy-Minimized DFT Structures for [Fe(OEP)(2-MeHIm)].

Method(Ref.)	Fe–Npa				avea,b	Fe–NIma	ΔN4a,c	NIm–Fe–Npd,e	Ref.
crystal structure	2.072	2.074	2.076	2.087	2.077(7)	2.135(3)/2.182f	0.34	19.5	39
BP86/TZVP/6-31G*(72)	2.084	2.086	2.092	2.095	2.089(5)	2.180	0.32	23.6	tw
BP86/TZVP/6-31+G*(72)	2.085	2.086	2.097	2.094	2.090(6)	2.178	0.31	24.5	tw
B3LYP/TZVP/6-31G*(78)	2.101	2.104	2.117	2.118	2.110(9)	2.206	0.39	34.8	75
M06/TZVP/6-31G*(79)	2.096	2.099	2.097	2.095	2.097(2)	2.148	0.40	23	tw
M06L/TZVP/6-31G*(80)	2.075	2.077	2.076	2.076	2.076(1)	2.194	0.29	31.1	tw

^aDistances in Å.

^bAveraged value for the four Fe–N_p distances.

^cDisplacement of iron from the plane of the four nitrogen atoms

^dValue in degrees.

^eDihedral angle between N_Im–Fe–N_p plane and the imidazole plane.

^fTwo positions of imidazole.