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Table 3 Gibbs free energy changes (rG in kJ/mol) of scavenging HOO· 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 15.26 14.02 515.49 − 74,398.17 − 500.23 74,412.20 − 256.59 − 63.66 271.85 77.68
MCC 007 16-OH − 12.23 − 21.47 446.15 − 74,378.17 − 458.38 74,356.69 − 266.77 − 87.97 254.55 66.50
MCC 009 4-OH 13.40 14.99 510.37 − 74,382.92 − 496.98 74,397.91 − 255.22 − 62.98 268.62 77.97
MCC 009 16-OH 38.915 27.49 521.87 − 74,316.63 − 482.96 74,344.12 − 249.13 − 51.95 288.05 79.44
MCC 009 19-OH − 58.18 − 73.77 611.48 − 74,305.49 − 669.66 74,231.72 − 271.40 − 73.09 213.22 − 0.69
MCC 015 3-OH − 56.26 − 64.79 617.34 − 74,302.19 − 673.60 74,237.39 − 274.86 − 94.48 218.60 29.69
MCC 015 4-OH 10.93 0.16 527.23 − 74,273.80 − 516.30 74,273.96 − 275.15 − 87.29 286.08 87.45
MCC 015 16-OH − 13.36 − 18.06 446.92 − 74,394.81 − 460.27 74,376.75 − 270.69 − 86.79 257.33 68.73