Table 2. HOMO Energies (εHOMO, eV) and Global Nucleophilicity Indices (N, eV) for the [ECX]− Anions and MeC≡P, Calculated at the M06-2X/aug-cc-pVTZ Level of Theory.
| dienophile | εHOMO | N |
|---|---|---|
| [PCO]− | –1.54 | 9.50 |
| [PCS]− | –1.83 | 9.21 |
| [PCSe]− | –1.90 | 9.14 |
| [AsCO]− | –1.44 | 9.60 |
| [AsCS]− | –1.76 | 9.28 |
| [AsCSe]− | –1.87 | 9.17 |
| P≡CMe | –8.69 | 2.35 |