Table 1.
Calculated quantum chemical reactivity parameters.
| Quantum chemical parameter | LNAPH | LO−VAN |
|---|---|---|
| EHOMO | −5.63 | −5.64 |
| ELUMO | −1.81 | −1.56 |
| ΔE(LUMO-HOMO) | 3.82 | 4.08 |
| χ | 3.72 | 3.60 |
| η | 1.91 | 2.04 |
| σ | 0.52 | 0.49 |
| Pi | −3.72 | −3.60 |
| ω | 3.62 | 3.17 |
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