Skip to main content

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