TABLE 4.
Average contact distances (Å) and angles for KDFTFSI and KTFSI isolated ion-pairs, and DFTFSI− and TFSI− anions, as obtained by DFT calculations.
| Compound | KDFTFSI–trans (cis) | KTFSI– trans (cis) | DFTFSI−–trans (cis) | TFSI−–trans (cis) |
|---|---|---|---|---|
| N‒S (Å) | 1.576 (1.576) | 1.569 (1.576) | 1.585 (1.576) | 1.576 (1.576) |
| S‒O (Å) | 1.429 (1.440) | 1.432 (1.440) | 1.432 (1.432) | 1.432 (1.432) |
| S‒C (Å) | 1.834 (1.840) | 1.848 (1.848) | 1.840 (1.848) | 1.848 (1.848) |
| C‒F (Å) | 1.341 (1.336) | 1.325 (1.320) | 1.345 (1.336) | 1.336 (1.336) |
| S‒N‒S (°) | 127.7 (119.6) | 127.6 (119.3) | 122.9 (127.2) | 125.5 (126.6) |
| N‒S‒O (°) | 112.9 (113.3) | 113.0 (113.6) | 112.1 (115.9) | 112.8 (113.1) |
| N‒S‒C (°) | 102.3 (100.4) | 102.6 (101.8) | 103.7 (101.6) | 102.0 (101.6) |
| O‒S‒O (°) | 118.0 (115.9) | 118.2 (116.1) | 118.6 (119.0) | 119.1 (119.1) |
| O‒S‒C (°) | 104.5 (106.0) | 103.9 (105.4) | 104.3 (104.0) | 103.6 (103.6) |
| S‒C‒F (°) | 109.3 (109.2) | 110.1 (109.6) | 110.2 (110.6) | 110.9 (110.7) |
| F‒C‒F (°) | 108.7 (109.1) | 108.9 (109.3) | 108.1 (107.8) | 108.2 (108.2) |