Table 3. Calculated Energy Differences (in kcal/mol, B3LYP-D3(BJ)/def2-TZVP) of the HOMOs and LUMOs for Al/G15-Rea FLPs and THFa.
| system | energy difference |FLP (HOMO) – THF (LUMO)| | energy difference |THF (HOMO) – FLP (LUMO)| |
|---|---|---|
| Al/N-Rea + THF | 108.1 | 136.6 |
| Al/P-Rea + THF | 135.9 | 148.5 |
| Al/As-Rea + THF | 137.6 | 149.2 |
| Al/Sb-Rea + THF | 133.7 | 146.5 |
| Al/Bi-Rea + THF | 128.4 | 153.9 |