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Table 2 Antioxidant properties of designed curcumin derivatives calculated at the B3LYP/6-311G*/6-31G* level in vacuum and water. wce

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 Radical spin density
BDE (kJ/mol) AIP (kJ/mol) PDE (kJ/mol) PA (kJ/mol) ETE (kJ/mol)
Gas Water Gas Water Gas Water Gas Water Gas Water
MCC 007 4-OH 338.62 1664.99 314.61 − 1138.45 1316.45 1639.94 1380.12 340.13 280.32 138.17 2.32 × 10−4
MCC 007 16-OH 309.24 1640.23 385.21 − 1190.72 1275.23 1612.42 1367.07 335.80 263.99 109.08 2.23 × 10−4
MCC 009 4-OH 337.20 1666.04 381.14 − 1133.78 1277.88 1608.80 1381.49 369.88 277.54 135.78 2.35 × 10−4
MCC 009 16-OH 363.77 1694.05 392.64 − 1147.93 1292.95 1650.97 1386.82 370.41 298.78 132.63 2.41 × 10−4
MCC 009 19-OH 262.77 1591.29 480.51 − 1075.44 1104.08 1475.71 1362.35 339.24 222.24 30.40 2.30 × 10−4
MCC 015 3-OH 263.87 1593.99 485.66 − 1071.81 1100.03 1474.80 1358.25 323.44 227.10 79.55 2.14 × 10−4
MCC 015 4-OH 332.95 1664.57 397.26 − 1068.74 1257.51 1542.30 1363.37 335.93 296.52 140.83 2.42 × 10−4
MCC 015 16-OH 308.85 1639.47 315.61 − 1207.24 1315.06 1655.69 1358.59 332.73 267.30 112.52 2.25 × 10−4
Phenol 327.55 1632.72 572.78 − 1132.24 1076.59 1497.69 1462.89 141.47 186.48 300.24