Table 2.

Calculated unpaired spin populations n = n_α-n_β of Fe-d_xz, Fe-d_yz, and N_axial-p_x orbitals

	FeV(O)(TAML)*	†	‡	1	2 (FeIVN•)§
Fe-dxz	0.07	0.15	0.23	0.58	0.58
Fe-dyz	0.57	0.63	0.53	0.58	0.58
Naxial-px	–	∼0	−0.30	0	−0.85

^*Tiago de Oliveira et al. (14).

^†Computational model obtained by removing one electron from 1.

^‡BP86 solution.

^§B3LYP solution, S = 1 Fe^IV═O coupled to S = 1/2 radical on N of axial ligand.