Table 3.
The values of descriptors [kcal mol−1] characterizing antioxidant activity of the hydroxyl groups in GA determined at the M06–2X/cc-pVQZ level of the theory in water using IEF-PCM solvation model. The values calculated by Škorňa et al. [22] employing the B3LYP/6–311++G(d,p) method and the IEF-PCM solvation model are given in parentheses.
| Descriptor | Water | |||
|---|---|---|---|---|
| 3′O–H | 4′O–H | 5′O–H | 7′O–H | |
| BDE | 83.06(78.58) | 80.05(75.93) | 85.83(81.45) | 106.73 |
| PA | 43.75(39.41) | 42.54(37.26) | 50.07(45.62) | 41.13 |
| ETE | 85.41(83.83) | 83.61(82.88) | 81.85(80.25) | 111.70 |
| PA + ETE | 129.16(123.24) | 126.15(120.14) | 131.92(125.87) | 152.83 |
| PDE | 6.62(4.30) | 3.61(1.43) | 9.38(7.17) | 30.29 |
| AIP | 122.54(118.71) | |||
| PDE + AIP | 129.16(123.01) | 126.15(120.14)) | 131.92(125.87) | 152.83 |
| Gacidity | 278.76 | 277.75 | 284.60 | 275.26 |
| pKa | 5.02 | 4.28 | 9.30 | 2.46 |