| Reactivity Index | B3LYP/6-31G* | ||||
| 4a | 4b | 4c | 4d | ||
| EHOMO (eV) | −6.40 | −6.49 | −6.53 | −6.51 | |
| ELUMO (eV) | −2.27 | −2.36 | −2.47 | −2.44 | |
| EGap (eV) | 4.13 | 4.13 | 4.06 | 4.07 | |
| μ (eV) | −4.34 | -4.43 | −4.50 | −4.48 | |
| χ (eV) | 4.34 | 4.43 | 4.50 | 4.48 | |
| η (eV) | 2.07 | 2.07 | 2.03 | 2.04 | |
| S (eV−1) | 0.483 | 0.483 | 0.493 | 0.490 | |
| ω (eV) | 4.55 | 4.74 | 4.99 | 4.92 | |
| logP | 4.32 | 4.88 | 4.88 | 4.88 | |