Table 1 The 27Al quadrupolar parameters obtained from the DFT quantum-chemical calculation under the isolated molecule and the isodensity polarisable continuum model (IPCM).
| Model | Isomer | δ iso (ppm) | η Q | χ/MHz |
|---|---|---|---|---|
| Isolated Molecule | α-Alq3 | - | 0.77 | 7.7 |
| δ-Alq3 | - | 0.03 | 7.0 | |
| IPCM | α-Alq3 | - | 0.81 | 7.2 |
| δ-Alq3 | - | 0.10 | 5.8 |