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 |