Dihedral angles φ1, φ2 and energies of the stationary points for the anions shown in Fig. 6, [N(Tf)2]−, and O(Tf)2.
| System | φ 1/degrees | φ 2/degrees | E/kJ mol−1 | Type of transition |
|---|---|---|---|---|
| [N(Tf)2]− | 92 | 92 | 0.0 | Minimum (trans) |
| 84 | 231 | 3.5 | Minimum (cis) | |
| 89 | 156 | 7.1 | TS (cis–trans, low) | |
| 109 | 251 | 10.8 | TS (cis–cis) | |
| 99 | 355 | 24.3 | TS (cis–trans, high) | |
| O(Tf)2 | 94 | 94 | 0.0 | Minimum (trans) |
| 98 | 203 | 3.5 | Minimum (cis) | |
| 94 | 151 | 6.8 | TS (cis–trans, low) | |
| 120 | 240 | 11.7 | TS (cis–cis) | |
| 101 | 356 | 27.6 | TS (cis–trans, high) | |
| [CH(Tf)2]− | 87 | 87 | 0.0 | Minimum (trans) |
| 101 | 273 | 7.5 | Minimum (cis) | |
| 96 | 264 | 7.6 | TS (cis–cis) | |
| 84 | 189 | 41.0 | TS (cis–trans, low) | |
| 91 | 359 | 53.0 | TS (cis–trans, high) | |
| [N(TFA)2]− | 180 | 180 | 0.0 | TS |
| 163 | 163 | 0.4 | Minimum (flat) | |
| 44 | 195 | 4.3 | Minimum (tilted once) | |
| 43 | 43 | 13.5 | Minimum (tilted twice) | |
| 96 | 181 | 13.7 | TS | |
| 4 | 93 | 20.1 | TS | |
| [CH(TFA)2]− | 180 | 180 | 0.0 | Minimum (flat) |
| 180 | 0 | 2.8 | Minimum (tilted once) | |
| 22 | 22 | 30.9 | Minimum (tilted twice) | |
| 92 | 181 | 74.3 | TS | |
| 95 | 359 | 83.5 | TS | |
| [CH(Tf)(TFA)]− | 78 | 179 | 0.0 | Minimum |
| 92 | 2 | 11.8 | Minimum | |
| 180 | 180 | 28.4 | TS | |
| 0 | 180 | 34.3 | TS | |
| 180 | 0 | 41.7 | TS | |
| 80 | 104 | 90.9 | TS | |
| [N(Ms)2]− | 72 | 72 | 0.0 | Minimum (trans) |
| 70 | 200 | 22.2 | Minimum (cis) | |
| 48 | 159 | 27.4 | TS (cis–trans, low) | |
| 90 | 350 | 33.7 | TS (cis–trans, high) | |
| 82 | 278 | 39.1 | TS (cis–cis) | |
| [N(Tf)(TFA)]− | 180 | 180 | 0.0 | Minimum (flat) |
| 74 | 173 | 2.3 | Minimum (tilted) | |
| 108 | 186 | 6.9 | TS | |
| 0 | 180 | 15.7 | TS | |
| 202 | 355 | 18.9 | Minimum (tilted) | |
| 94 | 90 | 32.3 | TS | |
| 265 | 75 | 39.0 | TS |