Table 3 Computed molecular parameters for the pyrazolylindolenine compounds
From: Corrosion inhibition properties of pyrazolylindolenine compounds on copper surface in acidic media
| Â | InPzTAm | SamplesInPzTH | InPzPh |
|---|---|---|---|
∆Sads. (kJ mol-1) | −16.25 | −38.24 | −137.76 |
∆Hads. (kJ mol-1) | −105.97 | −94.62 | −24.80 |
λ (mg cm-2 h-1) | −22.10 ±1.60 | −19.24 ±2.19 | −2.62 ±0.91 |
Ea (kJ mol-1) | 7.34 ±0.49 | 6.68 ±0.68 | 1.67 ±0.28 |
EHOMO (eV) | −0.2297 | −0.2268 | −0.2046 |
ELUMO (eV) | 0.19846 | 0.19864 | 0.18805 |
∆E= ELUMO - EHOMO | 0.03124 | 0.02816 | 0.01655 |