Table 1. The metal-centered reduction potential E1/2 vs NHE for MnIIIP/MnIIP, kcat(H2O2) for the catalysis of H2O2 dismutation in M−1 s−1, log kcat(O2.−) for the catalysis of O2.− dismutation, the proton dissociation constant for 1st axial water of metalloporphyrins, pKa(ax) and the proton dissociation constant for the 3rd basic pyrrolic nitrogen proton of the corresponding metal-free porphyrin, pKa3.
N | Compound | E1/2 (MnIIIP/MnIIP), mV vs NHE | log kcat (O2.−)a | kcat (H2O2), M−1 s−1 | pKa(ax) | pKa3 |
---|---|---|---|---|---|---|
pH 7.8 | pH 7.8 | pH 7.8 | ||||
1 | MnTBAP3− | −194 | 3.16 | 5.84 | 12.6 | 5.5 |
2 | MnTE-2-PyPhP5+ | −65 | 5.55 | 21.10 | 12.1 | |
3 | MnTE-3-PyP5+ | 54 | 6.65 | 63.25 | 11.5 | ~1.8 |
4 | MnTE-4-PyP5+ | 70 | 6.86 | 52.08 | ~11.6 | ~1.4 |
5 | MnTnHex-3-PyP5+ | 66 | 6.64 | 46.21 | ~11.5 | |
6 | MnTnHex-4-PyP5+ | 68 | 6.75 | 59.05 | ~11.6 | |
7 | MnTnOct-3-PyP5+ | 74 | 6.53 | 67.44 | ~11.5 | |
8 | MnTE-2-PyP5+ | 228 | 7.76 | 63.32 | 10.7 | −0.9 |
9 | MnTPhE-2-PyP5+ | 259 | 7.66 | 23.54 | ~10.8 | |
10 | MnTnBuOE-2-PyP5+ | 277 | 7.83 | 88.47 | 10.7 | |
11 | MnTnHexOE-2-PyP5+ | 313 | 7.92 | 34.66 | 10.6 | |
12 | MnTnHex-2-PyP5+ | 314 | 7.48 | 28.31 | 11.0 | |
13 | MnTnOct-2-PyP5+ | 340 | 7.71 | 27.62 | 10.7 | |
14 | MnTDE-2-ImP5+ | 346 | 7.83 | 27.59 |
in the absence of SOD enzyme, O2.− self-dismutes at pH 7.8 with rate constant of log k(O2.−)self-dismutation ~5.7. Therefore, the compounds cannot be functional SOD mimics, if they disproportionate O2.− with a log value of rate constant equal to or lower than 5.7.
We have estimated several values of pKa(ax). based on established relationships [25, 50, 68]. The lengthening of methyl chains (in MnTM-2 (or 3 or 4)-PyP5+) to ethyl chains (in MnTE-2(or 3 or 4)-PyP5+) has essentially no impact on log kcat(O2.−) and E1/2 vs NHE for MnIIIP/MnIIP, assuming therefore safely that it also has no significant impact on pKa(ax).