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Table 1 The 27Al quadrupolar parameters obtained from the DFT quantum-chemical calculation under the isolated molecule and the isodensity polarisable continuum model (IPCM).

From: Characterisation of different polymorphs of tris(8-hydroxyquinolinato)aluminium(III) using solid-state NMR and DFT calculations

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