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Table 2 The energy barriers, reaction energies and rate constants of the oxidation reactions for the simple alanine peptide 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

Reactions   Gas phase    Aqueous phase  
  Ea ΔΗ rxn k Ea ΔΗ rxn k
(a) 22.9 -113.6 4.38 × 107 24.6 -103.3 2.24 × 107
(c) 195.3 -148.4 5.38 × 10-22 165.0 -96.4 1.09 × 10-16
(d) 150.8 -129.3 1.56 × 10-13 121.4 -125.9 2.20 × 10-8
(e) 33.0 -0.84 1.05 × 107 34.8 -43.6 5.06 × 106
(f) 127.6 63.9 7.50 × 10-10 131.4 47.0 1.62 × 10-10
(g) 132.1 -231.7 1.46 × 10-10 116.7 -167.0 8.19 × 10-8