The DFT calculated global reactivity parameters for 15a.
| IP | EA | μ (eV) | χ (eV) | η (eV) | σ (eV) | ω (eV) | D m (Debye) | TE (eV) | ΔNmax | ΔE (eV) |
|---|---|---|---|---|---|---|---|---|---|---|
| 5.953 | −1.783 | −2.085 | 2.085 | 3.868 | 0.259 | 8.406 | 11.596 | −113923.2 | 0.539 | −8.406 |
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