Table 5. HOMO Energy (Hartrees), Electronic Chemical Potential, μ (eV), and Global Nucleophilicity, N (eV), of 4-Alkenylthiazoles 1b,e and 10b,e, Danishefsky–Kitahara Diene (11a), Rawal Diene (11b), and (E)-1-Dimethylamino-1,3-butadiene 12 at B3LYP/6-31G* Computed on the Optimized Geometries at the Same Theoretical Level.
| 1b | 1e | 10b | 10e | 11a | 11b | 12 | |
|---|---|---|---|---|---|---|---|
| EHO | –0.19 | –0.18 | –0.23 | –0.21 | –0.20 | –0.18 | –0.18 |
| μ | –2.89 | –3.10 | –3.64 | –3.53 | –2.66 | –2.27 | –2.36 |
| N | 3.95 | 4.11 | 2.97 | 3.53 | 3.72 | 4.33 | 4.31 |