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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