Table 3.
Energies (kcal/mol) for small models of a [Cu2O]2+ cores with different Cu-O-Cu angles and different rotations of the bidentate oxygen ligands. Reproduced with permission from ref 63. Copyright 2021 American Chemical Society.
| Energy (kcal/mol) | Cu–O–Cu angle | ||
|---|---|---|---|
| Bidentate Oxygen Ligand Rotations (with respect to the Cu–O–Cu plane) | 161° | 140° | 120° |
| +45°/−45° | 0.4 | 1.4 | 0.2 |
| 0°/0° | 6.4 | 7.2 | 14.5a |
| 90°/0° | 0.0 | 2.5 | 0.3 |
| 90°/90° | 6.7 | 5.5 | 5.9 |
a
larger energy difference due to steric interaction between two in plane Al T ligands at the acute 120° angle.