Table 2. Overview of the Extracted Spectroscopic Parameters of Observed Sites and the Corresponding Values Predicted by DFT Calculations.
| site type | source | δiso(ppm) | CQavga(MHz) | CQmin(MHz) | η |
|---|---|---|---|---|---|
| THF–Al(OCUBE)3 | exp | 38.1 | 15.1 | 15.1 | 0.683 |
| DFT | 47.9 | 14.6 | 0.244 | ||
| py–Al(OCUBE)3 | exp | 52.3 | 13.0 | 11.8 | 0.682 |
| DFT | 52.9 | 11.5 | 0.334 | ||
| Et3N–Al(OCUBE)3 | exp | 48.2 | 11.4 | 10.7 | 0.848 |
| DFT | 53.1 | 8.4 | 0.226 | ||
| TEPO–Al(OCUBE)3 | exp | 50.8 | 10.4 | 10.1 | 0.431 |
| DFT | 48.5 | 8.0 | 0.453 | ||
| THF–Al(O2CUBE)(OCUBE) | exp | 49.7 | 12.0 | 12.0 | 0.100 |
| DFT | 55.4 | 11.5 | 0.950 | ||
| py–Al(O2CUBE)(OCUBE) | exp | 60.4 | 8.7 | 8.0 | 0.510 |
| DFT | 60.0 | 8.0 | 0.974 | ||
| TEPO–AlMe(OCUBE)2 | exp | 66.9 | 12.8 | 12.8 | 0.439 |
| DFT | 84.5 | 14.9 | 0.614 | ||
| [AlO4]– | exp: 1–15 | 57.6 | 5.8 | 4.8 | 0.577 |
| exp: 16/A | 51.7 | 4.4 | 0.477 | ||
| exp: 16/B | 55.3 | 4.5 | 0.508 | ||
| exp: 16/C | 59.2 | 5.2 | 0.504 | ||
| [Al(OCUBE)4]– | DFT | 51.7 | 2.2 | 0.692 | |
| [Al(O2CUBE)(OCUBE)2]– | DFT | 52.3 | 4.8 | 0.394 | |
| [Al(O2CUBE)2–]– | DFT | 50.9 | 4.8 | 0.018 | |
| [Me4N]+[Al(OCUBE)4]– | DFT | 50.7 | 2.0 | 0.884 | |
| [AlCl(OCUBE)3]– | DFT | 63.2 | 6.7 | 0.535 | |
| [AlCl(O2CUBE)(OCUBE)]– | DFT | 64.8 | 7.5 | 0.902 |
a
CQ data obtained by DFT are taken as absolute values |CQDFT|.