Table 4.
Activation energies used for the decompositions by β-scission of oxygenated radicals.
| Reaction class | Ea (kcal/mol) |
|---|---|
|
|
5.1a |
|
|
15.0 b |
|
|
24.0 b |
|
|
29.0 c |
|
|
26.0 d |
|
|
30.7 e |
|
|
31.9a |
|
|
34.9e |
|
|
39.9 f |
|
|
15.6 g |
|
|
49.0 e |
Notes: CBS-QB3 [137] calculation performed for R•= CH3•,
Estimated based on the kinetics of the reverse step of the addition of alkyl radical on a ketone, i.e. 10 kcal/mol according to Benson [126],
from Wilk et al. [138],
Estimated based on the kinetics of the reverse step of the for the addition of an alkoxy radical on an alkene, according to Choo et al. [131], R5 can be an H-atom.
Theoretical calculation performed for R•= H•,
Theoretical calculation performed for R•= C2H5•,
from Mereau et al. [139].