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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