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. Author manuscript; available in PMC: 2012 Sep 26.
Published in final edited form as: Chemistry. 2011 Aug 29;17(40):11178–11185. doi: 10.1002/chem.201101352

Table 1.

Calculated and experimental structural parameters for [Fe(TpivPP)(1-EtIm)(O2)], [Fe(TpivPP)-(2-MeHIm)(O2)] and [Fe(Porphine)(1-MeIm)(O2)].[a]

[Fe(TpivPP)(1-EtIm)(O2)] [Fe(TpivPP)(2-MeHIm)(O2)] [Fe(Porphine)(1-MeIm)(O2)]
B3LYP (cs)[b] B3LYP (os)[b] X-ray B3LYP (cs)[b] X-ray B3LYP (cs)[b] B3LYP (os)[b]
Fe–O2 1.753 1.873 1.798(3) 1.749 1.804(3) 1.762 1.860
Fe–NIm 2.107 2.122 2.043(3) 2.171 2.087(5) 2.101 2.076
Fe–Np 2.000 2.007 1.989(3) 1.992 1.993(2) 2.009 2.030
2.003 2.008 1.990 2.033 2.019
2.031 2.023 1.990(3) 2.022 1.997(2) 2.036 2.017
2.031 2.022 2.018 2.011 2.028
O–O 1.277 1.294 1.166(8) 1.278 1.130(6) 1.264 1.249
1.111(12) 1.206(19)
Fe–O–O 121.8 118.0 126.6(4) 121.5 129.9(3) 121.7 126.9
132.4(7) 129.6(11)
[a]

Basis set for iron: TZVP; Distance values in Å, Angle values in deg.

[b]

cs: closed-shell; os: open-shell