Table 2.
The calculated thermodynamic parameters of 18 tested compounds in gas and solvents at the B3LYP/6-31++G(d,p) level.
| Compounds | Bonds | BDE (kcal·mol−1) | IP (kcal·mol−1) | PDE (kcal·mol−1) | PA (kcal·mol−1) | ETE (kcal·mol−1) | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| gas | ethanol | water | gas | ethanol | water | gas | ethanol | water | gas | ethanol | water | gas | ethanol | water | ||
| 3-H-B | 3-OH | 85.9 | 87.4 | 85.5 | 197.1 | 126.9 | 119.3 | 202.5 | 7.0 | 13.3 | 339.8 | 42.3 | 45.5 | 61.3 | 91.6 | 87.2 |
| 3-H-C | 3-OH | 84.7 | 86.8 | 82.9 | 189.3 | 123.2 | 114.5 | 209.1 | 10.1 | 15.6 | 336.1 | 43.4 | 45.4 | 63.9 | 89.9 | 84.6 |
| 3-H-P | 3-OH | 83.7 | 85.2 | 82.4 | 189.3 | 121.1 | 113.0 | 208.1 | 10.6 | 16.6 | 342.2 | 44.6 | 46.6 | 56.7 | 87.1 | 83.0 |
| 4-H-B | 4-OH | 86.2 | 88.9 | 86.7 | 198.1 | 129.2 | 120.6 | 201.8 | 6.2 | 13.3 | 331.5 | 38.9 | 41.5 | 69.9 | 96.6 | 92.4 |
| 4-H-C | 4-OH | 82.4 | 83.8 | 81.4 | 182.9 | 118.1 | 110.1 | 213.2 | 12.2 | 18.4 | 326.7 | 39.1 | 41.9 | 69.5 | 91.2 | 86.7 |
| 4-H-P | 4-OH | 83.7 | 83.9 | 81.5 | 186.8 | 118.9 | 111.0 | 210.6 | 11.5 | 17.6 | 342.6 | 44.6 | 46.7 | 56.3 | 85.8 | 82.0 |
| 3,4-DH-B | 3-OH | 85.0 | 83.3 | 80.9 | 188.8 | 120.5 | 112.6 | 209.8 | 9.3 | 15.5 | 342.9 | 42.9 | 44.6 | 57.3 | 87.0 | 83.5 |
| 4-OH | 76.6 | 81.3 | 79.2 | 201.4 | 7.3 | 13.7 | 323.4 | 35.2 | 38.1 | 68.4 | 92.6 | 88.3 | ||||
| 3,4-DH-C | 3-OH | 84.6 | 82.2 | 80.1 | 179.8 | 114.4 | 107.0 | 218.5 | 14.4 | 20.3 | 339.2 | 41.3 | 48.0 | 49.3 | 87.4 | 79.3 |
| 4-OH | 73.3 | 77.3 | 75.7 | 207.2 | 9.4 | 15.9 | 319.4 | 33.9 | 40.1 | 80.4 | 89.8 | 82.7 | ||||
| 3,4-DH-P | 3-OH | 83.8 | 80.5 | 77.9 | 180.2 | 113.2 | 105.4 | 217.3 | 13.8 | 19.7 | 346.4 | 44.7 | 46.4 | 52.5 | 82.3 | 78.6 |
| 4-OH | 74.4 | 77.2 | 75.0 | 207.9 | 10.5 | 16.8 | 332.8 | 40.6 | 43.1 | 56.9 | 83.1 | 79.1 | ||||
| 3-H-4-M-B | 3-OH | 85.0 | 83.3 | 80.8 | 185.1 | 118.8 | 110.9 | 214.9 | 11.0 | 17.0 | 344.5 | 43.7 | 45.3 | 55.8 | 86.1 | 82.7 |
| 3-H-4-M-C | 3-OH | 84.1 | 81.6 | 78.9 | 175.2 | 112.5 | 104.7 | 223.5 | 15.5 | 21.4 | 340.9 | 44.0 | 45.6 | 58.4 | 84.1 | 80.4 |
| 3-H-4-M-P | 3-OH | 83.0 | 80.1 | 77.4 | 175.3 | 112.5 | 103.5 | 221.4 | 14.1 | 21.0 | 347.4 | 45.4 | 47.0 | 50.8 | 81.2 | 77.6 |
| 4-H-3-M-B | 4-OH | 85.2 | 83.7 | 79.8 | 184.4 | 118.9 | 110.8 | 214.5 | 11.3 | 19.8 | 336.7 | 39.6 | 41.3 | 63.7 | 90.6 | 89.4 |
| 4-H-3-M-C | 4-OH | 81.6 | 79.5 | 76.8 | 174.6 | 112.2 | 104.4 | 222.6 | 13.7 | 19.5 | 331.7 | 39.7 | 41.8 | 65 | 86.3 | 82.1 |
| 4-H-3-M-P | 4-OH | 82.8 | 79.6 | 76.8 | 177.2 | 112.6 | 103.5 | 219.4 | 13.7 | 20.5 | 347.1 | 45.5 | 47.0 | 50.9 | 80.6 | 77.0 |
| 4-H-3,5-DM-B | 4-OH | 80.8 | 78.9 | 77.3 | 180.3 | 115.8 | 108.3 | 218.7 | 9.7 | 16.1 | 372 | 39.4 | 41.7 | 58.5 | 86.0 | 82.7 |
| 4-H-3,5-DM-C | 4-OH | 78.0 | 75.7 | 71.3 | 168.8 | 110.2 | 102.7 | 220.9 | 12.0 | 17.5 | 294.4 | 39.2 | 41.0 | 61.1 | 83.0 | 79.2 |
| 4-H-3,5-DM-P | 4-OH | 78.9 | 75.5 | 72.8 | 166.2 | 108.3 | 100.9 | 226.5 | 13.5 | 19.0 | 348.6 | 45.6 | 46.6 | 45.6 | 76.4 | 73.3 |