Table 4.
ELF populations and first polar moment () analysis for specific basins involved in the reaction in the water/IL mixture corresponding to Configuration C2, Scheme 1d.
| Basin | 1st TS | MI | 2nd TS | |||
|---|---|---|---|---|---|---|
| Pop. | (au) | Pop. | (au) | Pop. | (au) | |
| V(H44,N43) | 2.24 | 1.869 | 2.18 | 1.765 | 2.16 | 1.64 |
| V(H45,N43) | 2.31 | 1.817 | 2.18 | 1.756 | – | – |
| V(H45,O11) | – | – | – | – | 1.64 | 1.35 |
| V(C1,O15) | 1.86 | 0.08 | 1.93 | 0.073 | 1.84 | 0.041 |
| V(C1,O14) | 2.46 | 0.726 | 2.4 | 0.55 | 2.27 | 0.237 |
| V(C1,O13) | 1.23 | 0.319 | – | – | – | – |
| V(C1,N43) | – | – | 2.00 | 0.148 | 2.6 | 1.085 |
| V(C6,O13) | 1.67 | 0.069 | 2.09 | 0.242 | 2.39 | 0.577 |
| V(C6,O12) | 2.39 | 0.645 | 2.13 | 0.239 | 2.24 | 0.393 |
| V(C6,O11) | 1.81 | 0.019 | 1.58 | 0.061 | 1.18 | 0.294 |