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. Author manuscript; available in PMC: 2008 Dec 26.
Published in final edited form as: J Am Chem Soc. 2007 Dec 5;129(51):15983–15996. doi: 10.1021/ja074900s

Table 6.

Electronic structure parameters for complexes 1 and 3.

[FeIV(O)(TMC)(NCMe)]2+ (1) [FeIV(O)(N4Py)]2+ (3)
Fe O TMC+ax Fe O N4Py
spin densities 1.32 0.74 −0.06 1.24 0.83 −0.07
charges 1.35 −0.41 1.07 1.28 −0.41 1.12
alpha - MO [%]
z2 54 24 21 53 22 25
x2-y2 58 0 42 59 0 41
beta - MO [%]
Z2 56 24 19 55 21 23
x2-y2 67 0 33 58 0 42
yz 55 34 10 52 40 8
xz 54 35 11 53 39 8
bond orders Fe--O Fe--TMC+ax Fe--O Fe--N4Py
σ + π 1.66 1.97 1.60 2.52
σ 0.83 1.75 0.72 2.26
π 0.83 0.22 0.87 0.24

from G03/BP86/tzall calculations, MO% given for unoccupied orbitals, bond orders calculated using PyMOlyze53