Table 1.
BDE, IP, PDE, PA and ETE values (in kcal/mol) of Vam3 derived species for HAT, SET-PT and SPLET mechanisms in an apolar solvent (ε = 4) and in water (ε = 80).
| Species | BDE | IP | PA | PDE | ETE | |||||
|---|---|---|---|---|---|---|---|---|---|---|
| ε = 4.0 | ε = 80.0 | ε = 4.0 | ε = 80.0 | ε = 4.0 | ε = 80.0 | ε = 4.0 | ε = 80.0 | ε = 4.0 | ε = 80.0 | |
| Vam3–O_4a· | 68.1 | 45.7 | 16.0 | 12.6 | 55.7 | 65.9 | ||||
| Vam3–O_11a· | 74.4 | 52.7 | 22.3 | 19.6 | 69.7 | 78.2 | ||||
| Vam3–O_13a· | 74.7 | 52.9 | 22.6 | 19.8 | 68.3 | 76.7 | ||||
| Vam3–O_11b· | 67.3 | 45.2 | 15.2 | 12.1 | 63.1 | 72.1 | ||||
| Vam3–O_4b· | 67.6 | 45.0 | 15.5 | 11.9 | 61.3 | 72.3 | ||||
| Anion_4a | 60.1 | 18.4 | ||||||||
| Anion_11a | 52.4 | 13.0 | ||||||||
| Anion_13a | 54.1 | 14.7 | ||||||||
| Anion_11b | 51.9 | 11.6 | ||||||||
| Anion_4b | 54.0 | 11.2 | ||||||||
| Vam3+ | 117.6 | 71.6 | ||||||||