. Author manuscript; available in PMC: 2020 Nov 18.

Published in final edited form as: Inorg Chem. 2019 Oct 28;58(22):15423–15432. doi: 10.1021/acs.inorgchem.9b02521

Table 2.

²H NMR Data and Pyrrole Chemical Shifts of Heme/Copper Dioxygen Adducts or Heme–Peroxo–Copper Complexes^a

complex	δ_pyrrole	solvent	temp (K)	ref
D	92	acetone	193	63
(F₈)Fe^IIIO₂Cu^II(L^Me2N)	105	CH₂Cl₂/6% EtCN	178	49
E	106	THF	183	61
(F₈)Fe^IIIO₂Cu^II(L^N4OH)	83	THF	213	64
HS-TMPA	68	MeCN	233	65
HS-AN	95	acetone	193	53
3a	93	THF	193	this work

See the Figure S3 for figures of (F8)Fe^IIIO₂Cu^II(L^Me2N), (F₈)Fe^IIIO₂Cu^II(L^N4−OH), and HS-AN and Chart 2 for HS-TMPA.