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Table 4 Gibbs free energy changes (rG in kJ/mol) of scavenging CH3OO· radical by curcumin derivatives at the B3LYP/6-311G*/6-31G* level in vacuum and water

From: Molecular design of curcumin analogues with potent antioxidant properties and thermodynamic evaluation of their mechanism of free radical scavenge

Comp No.

HAT

SET-PT

SPLET

rGBDE

rGAIP

rGPDE

rGPA

rGETE

Gas

Water

Gas

Water

Gas

Water

Gas

Water

Gas

Water

MCC 007 4-OH

18.50

16.65

477.47

− 74,396.72

− 458.97

74,413.37

− 215.33

− 62.49

233.82

79.14

MCC 007 16-OH

− 8.99

− 18.85

408.13

− 74,376.71

− 417.12

74,357.87

− 225.52

− 86.8

216.52

67.95

MCC 009 4-OH

16.63

17.62

472.35

− 74,381.47

− 455.72

74,399.09

− 213.96

− 61.8

230.60

79.43

MCC 009 16-OH

42.15

30.12

483.85

− 74,315.17

− 441.70

74,345.29

− 207.87

− 50.78

250.02

80.9

MCC 009 19-OH

− 54.94

− 71.15

573.46

− 74,304.04

− 628.40

74,232.89

− 230.14

− 71.91

175.20

0.767

MCC 015 3-OH

− 53.02

− 62.17

579.31

− 74,300.73

− 632.34

74,238.56

− 233.60

− 93.31

180.58

31.14

MCC 015 4-OH

14.17

2.788

489.21

− 74,272.35

− 475.04

74,275.14

− 233.89

− 86.12

248.06

88.9

MCC 015 16-OH

− 10.12

− 15.43

408.89

− 74,393.36

− 419.01

74,377.93

− 229.43

− 85.62

219.31

70.18