Table 3.
Proton affinity (PA) in kJ/mol obtained by the M062X/6-311+G** method. The data in bold and underline represent the lowest PAs.
| Gas | Benzene | Water | |||||||
|---|---|---|---|---|---|---|---|---|---|
| 4′-OH | 5-OH | 7-OH | 4′-OH | 5-OH | 7-OH | 4′-OH | 5-OH | 7-OH | |
| H | 1354.8 | 1453.7 | 1378.4 | 402.0 | 476.4 | 411.7 | 146.9 | 162.5 | 139.1 |
| NH2 | 1371.2 | 1446.1 | 1377.8 | 412.6 | 471.2 | 414.7 | 155.4 | 164.9 | 144.2 |
| OMe | 1364.0 | 1445.2 | 1374.0 | 407.6 | 470.1 | 408.9 | 148.0 | 162.2 | 140.2 |
| Me | 1366.5 | 1456.4 | 1382.3 | 411.4 | 478.3 | 414.3 | 154.8 | 165.3 | 141.5 |
| OH | 1362.0 | 1423.5 | 1368.0 | 400.4 | 452.0 | 410.6 | 152.2 | 156.2 | 140.0 |
| F | 1353.0 | 1434.8 | 1364.7 | 399.1 | 459.6 | 400.8 | 147.0 | 155.9 | 136.8 |
| Cl | 1355.3 | 1436.1 | 1364.8 | 400.5 | 460.7 | 402.0 | 151.2 | 156.6 | 135.6 |
| CHO | 1340.1 | 1426.6 | 1353.9 | 389.4 | 456.1 | 394.1 | 141.2 | 155.7 | 133.9 |
| CF3 | 1341.9 | 1426.5 | 1355.4 | 391.5 | 453.5 | 393.7 | 146.8 | 153.2 | 133.1 |
| CN | 1329.2 | 1417.5 | 1345.7 | 381.5 | 447.2 | 387.3 | 141.4 | 151.9 | 131.8 |
| NO2 | 1330.4 | 1411.7 | 1343.0 | 382.3 | 442.7 | 385.7 | 137.8 | 149.0 | 130.0 |