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Table 1 The energy barriers, reaction energies and rate constants of the two fragmentation reactions in Reaction f as investigated in the current study, with energy in kJ mol-1 and rate constant in sec-1 mol-1

From: Oxygen radical-mediated oxidation reactions of an alanine peptide motif - density functional theory and transition state theory study

Bond to be fragmentated

Gas phase

Aqueous phase

 

Ea

ΔΗrxn

k

Ea

ΔΗrxn

k

C-Cα

0.48

33.0

1.05 × 107

43.6

34.8

5.06 × 107

Cα-N

127.6

63.9

7.5 × 10-10

131.4

47.0

1.62 × 10-10