. 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 1.

Experimental and DFT Results for the Fe^IV–oxido Complexes.^{^a}

Complex	δ^{^b}	ΔE_Q^{^b}	D^{^c}	E/D	ν_Fe–O^{^c}
[Fe^IVH₃buea(O)]^{−^d}	0.02	+0.43	+4.7	0.03	794
[Fe^IVpoat(O)]⁻	0.11(1) [0.12]	+0.27(1)) [0.21]	+4.5(5)	0.014(2)	843 [832]
[Fe^IVpoat(O)---Mg^II]⁺	0.02(1) [0.03]	+0.43(1) [0.41]	+4.5(5)	0.054(2)	822 [823]
[Fe^IVpoat(O)---Ca^II]⁺	0.03(1) [0.05]	+0.42(1) [0.39]	+4.5(5)	0.067(2)	818 [812]
[Fe^IVpoat(O)---Sr^II]⁺	0.04(1) [0.05]	+0.42(1) [0.39]	+4.5(5)	0.069(2)	818 [810]
[Fe^IVpoat(O)---Ba^II]⁺	0.06(1) [0.05]	+0.39(1) [0.37]	+4.5(5)	0.070(2)	818 [821]

DFT results are in brackets;

mm/s;

cm⁻¹;

ref ³¹