. Author manuscript; available in PMC: 2018 Jun 14.

Published in final edited form as: J Am Chem Soc. 2017 Jun 6;139(23):7958–7973. doi: 10.1021/jacs.7b03292

Table 3. Overall Thermodynamics of O–O Bond Rupture Forming an Fe^IV=O/Por^•/Cu^II—OH Species in CcO, Employing Several Common Amino Acids and Some Small-Molecule Donors for Reference.

{[(heme a₃)(His)Fe–O₂–Cu(His)₃]⁺} + {HA} → {[(heme a₃)FeO(His)]⁺ + [(His)₃Cu(OH)]⁺} + {A⁻}

H⁺ donor ({HA})	ΔG° (kcal/mol)^a
Arg⁺	+10.3^b
Asp	+29.9
His⁺	0^b
Thr	+55.2
Tyr	+41.6
CH₃COOH	+40.6
PhOH	+44.4

Calculated in ε = 4.0 at 298 K. Independently calculated components are denoted by braces.

Table 3. Overall Thermodynamics of O–O Bond Rupture Forming an FeIV=O/Por•/CuII—OH Species in CcO, Employing Several Common Amino Acids and Some Small-Molecule Donors for Reference.