Table 3. NPA Partial Charges (q, e) and Nucleophilic Parr Function Values (Pk–) Calculated at the M06-2X/aug-cc-pVTZ Level of Theory for the [ECX]− Anions and MeC≡P.
q |
Pk– |
|||||
---|---|---|---|---|---|---|
dienophile | E | C | X | E | C | X |
[PCO]− | –0.45 | 0.14 | –0.69 | 0.81 | –0.04 | 0.23 |
[PCS]− | –0.01 | –0.73 | –0.26 | 0.69 | –0.22 | 0.53 |
[PCSe]− | 0.08 | –0.83 | –0.25 | 0.54 | –0.32 | 0.77 |
[AsCO]− | –0.49 | 0.17 | –0.68 | 0.82 | 0.00 | 0.18 |
[AsCS]− | –0.04 | –0.75 | –0.21 | 0.73 | –0.15 | 0.42 |
[AsCSe]− | 0.06 | –0.87 | –0.20 | 0.66 | –0.32 | 0.65 |
P≡CMe | 0.52 | –0.53 | 0.69 | 0.20 |