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. 2022 Nov 17;12(50):32693–32699. doi: 10.1039/d2ra05907j

Computed ΔG in kcal mol−1, tunneling correction (k), Γ in %, and kEck, kapp, kf, and koverall in M−1 s−1 of GLD + HOO˙ reactions.

Solv. Mechanisms ΔG κ k Eck k app k f a k overall Γ
G FHT N–H 15.8 570.5 9.64 × 103 8.53 × 105 1.1
O9–H 12.0 82.3 8.43 × 105 98.9
P FHT N–H 18.8 2915 2.90 × 102 3.53 × 104 0.8
O9–H 13.8 76.4 3.50 × 104 99.2
W SET (A) 1.6 15.3b 7.90 × 109 7.90 × 106 8.23 × 106 96.0
FHT N–H 17.6 4218 3.04 × 103 3.03 × 104 0.0
(HA) O9–H 12.8 116.5 3.30 × 105 3.30 × 105 4.0
a

k f = f.kapp; f(A) = 0.001, f(HA) = 0.999.

b

The nuclear reorganization energy (λ, in kcal mol−1).