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. 2020 Jul 6;9(7):587. doi: 10.3390/antiox9070587

Table 2.

Activation energies ΔGa (kJ mol−1) and rate constants k (M−1 s−1) for exergonic reaction pathways of the reactions of EA and EA with HO and CCl3OO.

Mechanism Position HO Cl3COO
EA EA EA EA
ΔGa k ΔGa k ΔGa k ΔGa k
HAT 1a ~0.0 1.91 × 109 64.9 7.74 × 103
2a ~0.0 1.91 × 109 ~0.0 1.91 × 109 56.7 7.54 × 104 / /
1a’ ~0.0 1.91 × 109 ~0.0 1.91 × 109 64.9 7.74 × 103 / /
2a’ ~0.0 1.91 × 109 ~0.0 1.91 × 109 56.7 7.54 × 104 198.8 4.06 × 10−20
RAF 1 36.9 6.17 × 107 17.0 5.30 × 107
2 40.8 1.33 × 107 ~0.0 1.91 × 109
3 39.3 2.47 × 107 26.8 4.60 × 107
4 46.5 1.40 × 106 9.3 3.59 × 107
5 52.1 1.58 × 107 49.3 4.12 × 105
6 40.7 1.43 × 107 ~0.0 1.91 × 109
1′ 36.9 6.17 × 107 33.7 8.27 × 107
2′ 40.8 1.33 × 107 37.4 4.69 × 107
3′ 39.3 2.47 × 107 36.2 7.02 × 107
4′ 46.5 1.40 × 106 44.3 3.12 × 106
5′ 52.1 1.58 × 105 51.9 1.49 × 105
6′ 40.7 1.43 × 107 38.4 3.14 × 107
SPLET(I) 1a / / / / ~0.0 1.91 × 109 / /
SPLET(II) / / / / / 0.7 1.56 × 109 / /
SET / / / / / / / / /
koverall 9.70 × 109 1.59 × 109
koverallexp 8.9 × 109 0.84 × 109