Table 7.
Calculated 13C NMR chemical shifts (B3LYP/6-31+G(d)) of THF-solvated 1-methoxyallenyllithium and its mixed aggregates with lithium chloride
| Aggregate | δ [ppm] (relative to TMS) | |||
|---|---|---|---|---|
| C1 | C2 | C3 | Methoxy | |
| LiAln dimer 1 | 153.7 | 193.5 | 67.4 | 57.3 |
| LiAln dimer 2 | 152.0 | 190.9 | 67.2 | 58.3 |
| LiAln tetramer | 147.9 | 194.7 | 72.1 | 59.1 |
| [LiAln][LiCl] | 151.0 | 194.6 | 68.6 | 57.6 |
| [LiAln][LiCl]2 | 148.0 | 195.0 | 69.1 | 57.0 |
| [LiAln]2[LiCl] | 144.2, 148.0 | 192.0, 196.5 | 71.8, 67.8 | 58.6, 58.0 |
| [LiAln]2[LiCl]2 | 145.3 | 190.3 | 70.8 | 58.3 |
| [LiAln][LiCl]3 | 146.4 | 192.4 | 71.8 | 57.5 |
| [LiAln]3[LiCl] | 147.6 | 192.7 | 68.6 | 57.8 |