Table 2.
Theoretically determined various global reactivity parameters for all the three species of HCQ.
| Global Reactivity Parameters | HCQ (Neutral) | HCQH+ (Monoprotonated) | HCQH2++ (Diprotonated) | |
|---|---|---|---|---|
| 1 | Ionization potential (I) | 5.51 | 5.66 | 6.78 |
| 2 | Electron affinity (EA) | 1.40 | 1.50 | 2.53 |
| 3 | Chemical hardness (η = (I–EA)/2) | 2.06 | 2.08 | 2.13 |
| 4 | Chemical softness (S = η/2) | 1.03 | 1.04 | 1.06 |
| 5 | Chemical potential (μ = –(I + EA)/2) | −3.46 | −3.58 | −4.66 |
| 6 | Electronegativity (-μ) | 3.46 | 3.58 | 4.66 |
| 7 | Electrophilicity index (ω = μ2/2η) | 2.91 | 3.08 | 5.10 |
| 8 | Maximum charge transfer index (ΔNmax) =(-μ/η) | 1.68 | 1.72 | 2.19 |