Table 1.
Energetic global reactivity parameters for compounds (4–7) at DFT with a B3LYP\6-311G** Basics sets.
| 4 | 5 | 6 | 7 | 4 | 5 | 6 | 7 | ||
|---|---|---|---|---|---|---|---|---|---|
| HOMO | −8.78 | −9.27 | −9.14 | −9.20 | ωi | −3.087 | −3.15 | −3.232 | −3.215 |
| LUMO | −1.19 | −1.11 | −1.29 | −1.22 | µ+ | −6.882 | −7.123 | −7.203 | −7.401 |
| ΔG | 7.59 | 8.16 | 7.85 | 7.98 | µ− | 6.24 | 6.405 | 6.02 | 6.05 |
| IP | 8.78 | 9.27 | 9.14 | 9.2 | ω− | 2.8 | 2.70 | 3.20 | 2.902 |
| I | 1.19 | 1.11 | 1.29 | 1.22 | ω+ | 9.04 | 9.196 | 9.536 | 9.408 |
| A | 3.795 | 4.08 | 3.925 | 3.99 | ω± | 1.313 | 1.272 | 1.328 | 1.305 |
| η | 0.263 | 0.245 | 0.254 | 0.25 | ΔNmax | 2.627 | 2.544 | 2.657 | 2.611 |
| S | −4.985 | −5.19 | −5.215 | −5.21 | |||||
| χ | 3.274 | 3.3 | 3.464 | 3.401 |