The 176 reaction trajectories found yielding 17, classified based on transition structure characteristicsa.
| Acrolein isomer | TS conformation | Number of H2O molecules in H+ transfer chain | ||||
|---|---|---|---|---|---|---|
| 0 | 1 | 2 | 3 | 4 | ||
| s-cis | Compact | 21.2|6 | 8.7|20 | 11.2|8 | — | — |
| Expanded | — | 15.6|17 | 13.6|5 | 17.1|1 | — | |
| s-trans | Compact | — | 27.4|1 | 5.8|49 | 8.5|14 | 20.6|1 |
| Expanded | — | 23.3|4 | 9.8|41 | 17.1|11 | 16.6|1 | |
a
For each entry, the estimated activation energies at the GFN2-xTB level of theory in kcal mol−1 (bold, <12 kcal mol−1) and the number of occurrences are provided. Estimated ΔE†(kcal mol−1)|no. of occurrences.