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. Author manuscript; available in PMC: 2013 May 20.
Published in final edited form as: Energy (Oxf). 2012 Jul;43(1):10.1016/j.energy.2011.11.013. doi: 10.1016/j.energy.2011.11.013

Table 4.

Activation energies used for the decompositions by β-scission of oxygenated radicals.

Reaction class Ea (kcal/mol)
graphic file with name emss-52439-t0021.jpg 5.1a
graphic file with name emss-52439-t0022.jpg 15.0 b
graphic file with name emss-52439-t0023.jpg 24.0 b
graphic file with name emss-52439-t0024.jpg 29.0 c
graphic file with name emss-52439-t0025.jpg 26.0 d
graphic file with name emss-52439-t0026.jpg 30.7 e
graphic file with name emss-52439-t0027.jpg 31.9a
graphic file with name emss-52439-t0028.jpg 34.9e
graphic file with name emss-52439-t0029.jpg 39.9 f
graphic file with name emss-52439-t0030.jpg 15.6 g
graphic file with name emss-52439-t0031.jpg 49.0 e
a

Notes: CBS-QB3 [137] calculation performed for R= CH3,

b

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],

c

from Wilk et al. [138],

d

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.

e

Theoretical calculation performed for R= H,

f

Theoretical calculation performed for R= C2H5,

g

from Mereau et al. [139].