Table 1.
O-H bond dissociation enthalpy (BDE) in kJ/mol obtained by the M062X/6-311+G** method. The data in bold and underline represent the lowest BDEs.
| Gas | Benzene | Water | |||||||
|---|---|---|---|---|---|---|---|---|---|
| 4′-OH | 5-OH | 7-OH | 4′-OH | 5-OH | 7-OH | 4′-OH | 5-OH | 7-OH | |
| H | 368.6 | 435.2 | 387.4 | 372.2 | 429.6 | 391.6 | 368.1 | 393.7 | 390.2 |
| NH2 | 357.4 | 424.7 | 384.4 | 359.4 | 419.3 | 386.5 | 351.0 | 383.6 | 379.1 |
| OMe | 366.2 | 430.7 | 387.3 | 370.0 | 425.9 | 391.2 | 367.4 | 391.9 | 389.2 |
| Me | 369.2 | 432.8 | 387.1 | 372.7 | 427.5 | 391.0 | 368.8 | 391.6 | 388.7 |
| OH | 360.5 | 422.8 | 386.9 | 363.7 | 417.6 | 390.2 | 357.9 | 384.9 | 385.5 |
| F | 369.8 | 431.2 | 389.4 | 373.9 | 425.2 | 393.8 | 370.6 | 390.6 | 392.1 |
| Cl | 372.3 | 432.6 | 389.9 | 376.6 | 426.8 | 394.7 | 373.8 | 392.4 | 393.4 |
| CHO | 374.0 | 435.5 | 391.2 | 377.1 | 430.2 | 395.8 | 373.1 | 396.5 | 395.0 |
| CF3 | 376.2 | 434.3 | 391.4 | 380.4 | 428.5 | 396.4 | 377.0 | 394.7 | 395.8 |
| CN | 378.5 | 435.9 | 392.2 | 382.9 | 429.8 | 397.4 | 379.3 | 395.9 | 397.1 |
| NO2 | 378.4 | 433.8 | 411.0 | 382.7 | 427.6 | 416.8 | 380.0 | 395.5 | 416.4 |