. Author manuscript; available in PMC: 2021 Feb 22.

Published in final edited form as: J Am Chem Soc. 2020 Jun 24;142(27):11804–11817. doi: 10.1021/jacs.0c03085

Table 3.

Structural Parameters of the Fe^IV–oxido Complexes

Complex	Fe–O^a,b	Fe–O^a,c	Fe–O^a,d
[Fe^IVpoat(O)]⁻	1.65	1.67	1.64
[Fe^IVpoat(O)---Mg^II]⁺	1.67	1.68	1.67
[Fe^IVpoat(O)---Ca^II]⁺	1.67	1.69	1.66
[Fe^IVpoat(O)---Sr^II]⁺	—	1.69	1.66
[Fe^IVpoat(O)---Ba^II]⁺	—	1.69	1.66

Å;

from EXAFS;

from Badger’s rule;

from DFT