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Table 2 The kinetic parameters of the hydrogen abstraction reactions

From: DFT studies of solvent effect in hydrogen abstraction reactions from different allyl-type monomers with benzoyl radical

 

ω

κ(T)

k

cm3∙molecule−1 s−1

nT

AEE

    

Gas

− 1711.47

29.39

2.26 × 10–20

0.40

Water

− 1737.80

23.53

4.00 × 10–19

0.34

Methanol

− 1732.70

26.62

2.90 × 10–19

0.37

DMSO

− 1728.38

26.80

7.06 × 10–20

0.38

EAA

    

Gas

− 1716.69

22.54

1.41 × 10–19

0.37

Water

− 1733.04

26.28

2.17 × 10–19

0.35

Methanol

− 1741.18

27.77

6.26 × 10–20

0.35

DMSO

− 1732.70

26.97

4.73 × 10–20

0.35

EAS

    

Gas

− 1680.73

18.73

2.03 × 10–19

0.40

Water

− 1691.35

17.74

6.44 × 10–19

0.37

Methanol

− 1695.77

21.20

2.64 × 10–19

0.38

DMSO

− 1690.86

22.28

6.33 × 10–20

0.39

  1. ω≠, imaginary frequency; κ(T), Eckart’s tunneling factor; k, rate constants; nT, bond order