The C–H and C–C bond dissociation energy (BDE kJ mol−1) of C18:2-9c12; C18:2-9c12t; C18:2-9t12c; C18:2-9t12t in the ground electronic state, as calculated by the B3LYP/6-31*G method.
| Specie | BDE (kJ mol−1) | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| C18:2 | C8–H8 | C9–H9 | C10–H10 | C11–H11 | C12–H12 | C13–H13 | C14–H14 | C9 C10 | C10–C11 | C11–C12 | C12 C13 |
| 9c, 12c | 328.0 | 437.1 | 439.4 | 280.2 | 439.4 | 436.9 | 328.1 | 725.5 | 304.5 | 304.1 | 725.3 |
| 9c, 12t | 331.4 | 434.7 | 439.5 | 282.3 | 440.2 | 437.8 | 332.2 | 724.3 | 307.8 | 311.0 | 724.7 |
| 9t, 12c | 336.6 | 439.9 | 444.7 | 283.5 | 441.1 | 438.4 | 365.0 | 732.1 | 312.5 | 306.5 | 724.2 |
| 9t, 12t | 334.8 | 437.9 | 440.7 | 293.1 | 439.6 | 438.4 | 333.8 | 731.1 | 316.1 | 313.3 | 733.4 |